diff --git a/pyiron_atomistics/vasp/parser/outcar.py b/pyiron_atomistics/vasp/parser/outcar.py index 27a2f8cef..7a583e1b5 100644 --- a/pyiron_atomistics/vasp/parser/outcar.py +++ b/pyiron_atomistics/vasp/parser/outcar.py @@ -80,6 +80,10 @@ def from_file(self, filename="OUTCAR"): elapsed_time = self.get_elapsed_time(filename=filename, lines=lines) memory_used = self.get_memory_used(filename=filename, lines=lines) vasp_version = self.get_vasp_version(filename=filename, lines=lines) + full_array, ml_index, dft_index = self.get_index_type( + filename=filename, + lines=lines, + ) # ml and dft indices from all outcar indices try: ( @@ -97,14 +101,38 @@ def from_file(self, filename="OUTCAR"): ) broyden_mixing = self.get_broyden_mixing_mesh(filename=filename, lines=lines) self.parse_dict["vasp_version"] = vasp_version + + self.parse_dict["ml_index"] = ml_index + self.parse_dict["dft_index"] = dft_index + outcar_index = [steps[i] for i in np.union1d(dft_index, ml_index)] + is_ml_vec = full_array[outcar_index] + self.parse_dict["steps"] = np.arange(len(is_ml_vec)) + + self.parse_dict["ml_steps"] = self.parse_dict["steps"][is_ml_vec] + self.parse_dict["dft_steps"] = self.parse_dict["steps"][~is_ml_vec] + + ## quantities from both DFT and ML + self.parse_dict["energies"] = [ + energies[i] for i in np.union1d(dft_index, ml_index) + ] # remove zeroes + + ## quantites from DFT + self.parse_dict["dft_energies"] = [energies[i] for i in dft_index] + self.parse_dict["energies_int"] = [energies_int[i] for i in dft_index] + self.parse_dict["energies_zero"] = [energies_zero[i] for i in dft_index] + self.parse_dict["scf_energies"] = [scf_energies[i] for i in dft_index] + + ## quantites from ML + self.parse_dict["ml_energies"] = [energies[i] for i in ml_index] self.parse_dict["energies"] = energies self.parse_dict["energies_int"] = energies_int self.parse_dict["energies_zero"] = energies_zero self.parse_dict["scf_energies"] = scf_energies + self.parse_dict["forces"] = forces self.parse_dict["positions"] = positions self.parse_dict["cells"] = cells - self.parse_dict["steps"] = steps + # self.parse_dict["steps"] = steps self.parse_dict["temperatures"] = temperatures self.parse_dict["time"] = time self.parse_dict["fermi_level"] = fermi_level @@ -443,7 +471,7 @@ def get_energy_without_entropy(filename="OUTCAR", lines=None): """ def get_energy_without_entropy_from_line(line): - return float(_clean_line(line.strip()).split()[3]) + return float(_clean_line(line.strip()).split("=")[1].split()[0]) trigger_indices, lines = _get_trigger( lines=lines, @@ -457,6 +485,34 @@ def get_energy_without_entropy_from_line(line): ] ) + @staticmethod # -> new function + def get_index_type(filename="OUTCAR", lines=None): + """ + - In the outcar file you have two output for each DFT step (one of which is always zero for the energy and labelled ML) and one output for each ML step + - This function read all steps from the outcar file and then returns back what is the index of the DFT steps and the index of each ML step + - return indices of each DFT steps and index of DFT steps (excluding the empty ML output before DFT) from all steps + """ + trigger_indices, lines = _get_trigger( + lines=lines, + filename=filename, + trigger="FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)", + ) + full_array = np.array( + ##boolean array, length: ml_steps + 2 x dft steps, values: true if ml false if dft and additional true for dummy ml steps printed withing dft steps + ["ML" in lines[j] for j in trigger_indices] + ) + outcar_ml_index = np.setdiff1d( + np.where(full_array)[0], np.where(~full_array)[0] - 1 + ) ## ml indices of of the full_array dummy ml in dft is removed + outcar_dft_index = np.where(~full_array)[0] ## dft indiceds of the full_array + + # outcar_index = [steps[i] for i in np.union1d(dft_index, ml_index)] + return full_array, outcar_ml_index, outcar_dft_index # ml indices, dft indices + + # full_array, ml_index, dft_index = self.get_index_type(filename=filename, lines=lines) # ml and dft indices from all outcar indices + # outcar_index = [steps[i] for i in np.union1d(dft_index, ml_index)] + # is_ml_vec = full_array[outcar_index] + @staticmethod def get_energy_sigma_0(filename="OUTCAR", lines=None): """ diff --git a/tests/static/vasp_test_files/outcar_samples/OUTCAR_ML b/tests/static/vasp_test_files/outcar_samples/OUTCAR_ML new file mode 100644 index 000000000..fad5b6554 --- /dev/null +++ b/tests/static/vasp_test_files/outcar_samples/OUTCAR_ML @@ -0,0 +1,91884 @@ + vasp.6.4.0 14Feb23 (build Mar 08 2023 10:09:52) complex + + executed on LinuxIFC date 2023.09.15 12:32:13 + running 40 mpi-ranks, on 1 nodes + distrk: each k-point on 40 cores, 1 groups + distr: one band on NCORE= 8 cores, 5 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = Fe_ml + PREC = Accurate + ALGO = Normal + LREAL = .FALSE. + LWAVE = .FALSE. + LORBIT = 0 + ENCUT = 350 + SMASS = -3 + NSW = 1000 + NBLOCK = 1 + POTIM = 2.0 + ISYM = 0 + IBRION = 0 + MDALGO = 3 + LANGEVIN_GAMMA = 1 + LANGEVIN_GAMMA_L = 10 + PMASS = 10 + TEBEG = 400 + ISIF = 2 + ML_LMLFF = T + ML_MODE = train + ML_WTSIF = 2 + RANDOM_SEED = 688344966 0 0 + NCORE = 8 + + POTCAR: PAW_PBE Fe 06Sep2000 + POTCAR: PAW_PBE Fe 06Sep2000 + VRHFIN =Fe: d7 s1 + LEXCH = PE + EATOM = 594.3153 eV, 43.6809 Ry + + TITEL = PAW_PBE Fe 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.000 partial core radius + POMASS = 55.847; ZVAL = 8.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.460; RWIGS = 1.302 wigner-seitz radius (au A) + ENMAX = 267.882; ENMIN = 200.911 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 511.368 + DEXC = 0.000 + RMAX = 2.356 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.442 radius for radial grids + RDEPT = 1.890 core radius for aug-charge + + Atomic configuration + 9 entries + n l j E occ. + 1 0 0.50 -6993.8440 2.0000 + 2 0 0.50 -814.6047 2.0000 + 2 1 1.50 -693.3689 6.0000 + 3 0 0.50 -89.4732 2.0000 + 3 1 1.50 -55.6373 6.0000 + 3 2 2.50 -3.8151 7.0000 + 4 0 0.50 -4.2551 1.0000 + 4 1 1.50 -3.4015 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.8151135 23 2.300 + 2 -5.1756961 23 2.300 + 0 -4.2550963 23 2.300 + 0 7.2035603 23 2.300 + 1 -2.7211652 23 2.300 + 1 18.4316424 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + PAW_PBE Fe 06Sep2000 : + energy of atom 1 EATOM= -594.3153 + kinetic energy error for atom= 0.0205 (will be added to EATOM!!) + + + POSCAR: Poscar file generated with pyiron + positions in cartesian coordinates + No initial velocities read in + + MD-specific parameters + MDALGO = 3 + LANGEVIN_GAMMA = 1.000 + CNEXP = 9.000 14.000 + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.000 0.000- 2 2.17 2 2.17 2 2.17 2 2.17 2 2.17 2 2.17 2 2.17 2 2.17 + + 2 0.500 0.500 0.500- 1 2.17 1 2.17 1 2.17 1 2.17 1 2.17 1 2.17 1 2.17 1 2.17 + + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 15.6250 + + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + position of ions in fractional coordinates (direct lattice) + 0.000000000 0.000000000 0.000000000 + 0.500000000 0.500000000 0.500000000 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: Kpoints file generated with pyiron_atomi + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 1 1 1 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.400000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 + 0.000000000 0.400000000 0.000000000 0.000000000 1.000000000 0.000000000 + 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 1.000000000 + + Length of vectors + 0.400000000 0.400000000 0.400000000 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 15 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 4096 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 9537 + dimension x,y,z NGX = 16 NGY = 16 NGZ = 16 + dimension x,y,z NGXF= 32 NGYF= 32 NGZF= 32 + support grid NGXF= 32 NGYF= 32 NGZF= 32 + ions per type = 2 + NGX,Y,Z is equivalent to a cutoff of 10.64, 10.64, 10.64 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.28, 21.28, 21.28 a.u. + + SYSTEM = Fe_ml + POSCAR = Poscar file generated with pyiron + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 350.0 eV 25.72 Ry 5.07 a.u. 3.81 3.81 3.81*2*pi/ulx,y,z + ENINI = 350.0 initial cutoff + ENAUG = 511.4 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 1000 number of steps for IOM + NBLOCK = 1; KBLOCK = 1000 inner block; outer block + IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 2.0000 time-step for ionic-motion + TEIN = 400.0 initial temperature + TEBEG = 400.0; TEEND = 400.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.143E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 55.85 + Ionic Valenz + ZVAL = 8.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 16.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.17E-05 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 7.81 52.72 + Fermi-wavevector in a.u.,A,eV,Ry = 1.650092 3.118222 37.045991 2.722803 + Thomas-Fermi vector in A = 2.739101 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + LBONE = F B-component reconstruction in AE one-centre + LVGVCALC = T calculate vGv susceptibility + LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 + + Random number generation: + RANDOM_GENERATOR = DEFAULT + PCG_SEED = not used + + +-------------------------------------------------------------------------------------------------------- + + + molecular dynamics for ions + using a microcanonical ensemble + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 7 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + + k-points in units of 2pi/SCALE and weight: Kpoints file generated with pyiron_atomi + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: Kpoints file generated with pyiron_atomi + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.00000000 0.00000000 0.00000000 + 0.50000000 0.50000000 0.50000000 + + position of ions in cartesian coordinates (Angst): + 0.00000000 0.00000000 0.00000000 + 1.25000000 1.25000000 1.25000000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 251 + + maximum and minimum number of plane-waves per node : 34 30 + + maximum number of plane-waves: 251 + maximum index in each direction: + IXMAX= 3 IYMAX= 3 IZMAX= 3 + IXMIN= -3 IYMIN= -3 IZMIN= -3 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 30153. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 6. kBytes + fftplans : 58. kBytes + grid : 72. kBytes + one-center: 15. kBytes + wavefun : 2. kBytes + + INWAV: cpu time 0.0000: real time 0.0001 + Broyden mixing: mesh for mixing (old mesh) + NGX = 7 NGY = 7 NGZ = 7 + (NGX = 32 NGY = 32 NGZ = 32) + gives a total of 343 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 16.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 517 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.709 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0015: real time 0.0015 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + in kB 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + external pressure = 0.00 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.53 kB + total pressure = 3.53 kB + Total+kin. 0.111 8.840 1.652 -0.989 -3.822 0.427 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 + 1.25000 1.25000 1.25000 0.000000 0.000000 0.000000 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = 0.00000000 eV + + ML energy without entropy= 0.00000000 ML energy(sigma->0) = 0.00000000 + + MLFF: cpu time 0.0036: real time 0.0044 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0032: real time 0.0240 + SETDIJ: cpu time 0.0025: real time 0.0028 + EDDAV: cpu time 0.0165: real time 0.1322 + DOS: cpu time 0.0006: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 0.0229: real time 0.1598 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.6796424E+02 (-0.6298092E+03) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1341.54719786 + -Hartree energ DENC = -168.30135424 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 10.33308811 + PAW double counting = 1109.69170683 -1125.09647265 + entropy T*S EENTRO = 0.01160692 + eigenvalues EBANDS = 217.35193806 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 67.96423793 eV + + energy without entropy = 67.95263101 energy(sigma->0) = 67.96036895 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.0043: real time 0.0047 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0045: real time 0.0049 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9056452E+02 (-0.8660033E+02) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1341.54719786 + -Hartree energ DENC = -168.30135424 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 10.33308811 + PAW double counting = 1109.69170683 -1125.09647265 + entropy T*S EENTRO = 0.01792175 + eigenvalues EBANDS = 126.78110721 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -22.60027809 eV + + energy without entropy = -22.61819984 energy(sigma->0) = -22.60625201 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.0040: real time 0.0043 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0042: real time 0.0045 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1599241E+01 (-0.1498598E+01) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1341.54719786 + -Hartree energ DENC = -168.30135424 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 10.33308811 + PAW double counting = 1109.69170683 -1125.09647265 + entropy T*S EENTRO = 0.02319221 + eigenvalues EBANDS = 125.17659608 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.19951876 eV + + energy without entropy = -24.22271097 energy(sigma->0) = -24.20724950 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0042 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0040: real time 0.0044 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.7072089E-02 (-0.7069106E-02) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1341.54719786 + -Hartree energ DENC = -168.30135424 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 10.33308811 + PAW double counting = 1109.69170683 -1125.09647265 + entropy T*S EENTRO = 0.02319162 + eigenvalues EBANDS = 125.16952458 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.20659085 eV + + energy without entropy = -24.22978247 energy(sigma->0) = -24.21432139 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.0040: real time 0.0041 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0011: real time 0.0016 + MIXING: cpu time 0.0008: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 0.0061: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.7632919E-04 (-0.7632922E-04) + number of electron 15.9999976 magnetization + augmentation part 8.2417638 magnetization + + Broyden mixing: + rms(total) = 0.32583E+01 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MIXING: cpu time 0.0002: real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -447.15605 -447.22159 -447.15753 0.00568 0.00727 0.00135 + Hartree 50.06774 50.04786 50.06728 0.00144 0.00218 0.00039 + E(xc) -82.80968 -82.81022 -82.80969 -0.00008 -0.00016 -0.00004 + Local 139.50443 139.57279 139.50601 -0.00629 -0.00896 -0.00162 + n-local -61.56525 -61.57695 -61.56648 0.00049 -0.00090 -0.00038 + augment 70.95288 70.96307 70.95340 0.00006 0.00002 -0.00005 + Kinetic 157.82407 157.83830 157.82487 0.00079 0.00104 0.00021 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 3.74941 3.74452 3.74912 0.00209 0.00048 -0.00014 + in kB 384.46182 383.96100 384.43259 0.21409 0.04916 -0.01468 + external pressure = 384.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.66 kB + total pressure = 390.95 kB + Total+kin. 385.615 390.565 396.662 1.613 0.955 -3.043 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.378E+00 0.203E+01 0.473E+00 -.431E+00 -.232E+01 -.551E+00 0.283E-01 0.186E+00 0.651E-01 0.212E-02 -.219E-03 -.908E-02 + -.374E+00 -.203E+01 -.485E+00 0.431E+00 0.232E+01 0.551E+00 -.404E-01 -.188E+00 -.237E-01 0.384E-02 0.812E-03 -.116E-01 + ----------------------------------------------------------------------------------------------- + 0.350E-02 0.119E-02 -.124E-01 -.128E-14 0.178E-14 0.555E-15 -.121E-01 -.173E-02 0.415E-01 0.596E-02 0.594E-03 -.207E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.49910 0.00436 0.00744 -0.022303 -0.111587 -0.022094 + 1.24736 1.24495 1.25521 0.019666 0.111638 0.030535 + ----------------------------------------------------------------------------------- + total drift: -0.002636 0.000051 0.008441 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.43147586 eV + + energy without entropy= -23.45466769 energy(sigma->0) = -23.43920647 + + d Force =-0.5437933E-03[-0.109E-02,-0.156E-06] d Energy =-0.5745318E-03 0.307E-04 + d Force =-0.1192552E-01[-0.239E-01,-0.537E-16] d Ewald =-0.1192585E-01 0.334E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0038: real time 0.0043 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0348: real time 0.0387 + RANDOM_SEED = 688344966 36 0 + IONSTEP: cpu time 0.0000: real time 0.0000 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.431476 see above + kinetic energy EKIN = 0.094957 + kin. lattice EKIN_LAT= 0.000000 (temperature 367.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.336519 eV + + maximum distance moved by ions : 0.33E-02 + + + +--------------------------------------- Ionic step 3 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77209 3.76649 3.77198 0.00010 0.00013 0.00002 + in kB 386.78764 386.21372 386.77626 0.01004 0.01309 0.00216 + external pressure = 386.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.33 kB + total pressure = 392.92 kB + Total+kin. 387.845 393.140 397.788 1.333 0.257 -2.926 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.49806 0.00854 0.01440 -0.033780 -0.203307 -0.044025 + 1.24490 1.23954 1.26028 0.033780 0.203307 0.044025 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42994661 eV + + ML energy without entropy= -23.42994661 ML energy(sigma->0) = -23.42994661 + + MLFF: cpu time 0.0035: real time 0.0037 + LOOP+: cpu time 0.0828: real time 0.0895 + RANDOM_SEED = 688344966 48 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.429947 see above + kinetic energy EKIN = 0.093064 + kin. lattice EKIN_LAT= 0.000000 (temperature 359.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.336883 eV + + + +--------------------------------------- Ionic step 4 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77253 3.75980 3.77241 0.00021 0.00025 0.00004 + in kB 386.83270 385.52726 386.82020 0.02153 0.02529 0.00392 + external pressure = 386.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.40 kB + total pressure = 392.79 kB + Total+kin. 387.878 392.515 397.985 1.323 -0.361 -3.059 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.49697 0.01267 0.02108 -0.048060 -0.306050 -0.056437 + 1.24248 1.23407 1.26581 0.048060 0.306050 0.056437 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42738549 eV + + ML energy without entropy= -23.42738549 ML energy(sigma->0) = -23.42738549 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 60 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.427385 see above + kinetic energy EKIN = 0.091745 + kin. lattice EKIN_LAT= 0.000000 (temperature 354.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.335640 eV + + + +--------------------------------------- Ionic step 5 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77311 3.75111 3.77299 0.00035 0.00039 0.00006 + in kB 386.89174 384.63618 386.88037 0.03591 0.03957 0.00587 + external pressure = 386.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.15 kB + total pressure = 392.29 kB + Total+kin. 388.089 390.740 398.032 1.223 -0.516 -3.378 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.49566 0.01648 0.02770 -0.060953 -0.401767 -0.067163 + 1.23996 1.22891 1.27142 0.060953 0.401767 0.067163 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42408304 eV + + ML energy without entropy= -23.42408304 ML energy(sigma->0) = -23.42408304 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 72 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.424083 see above + kinetic energy EKIN = 0.086188 + kin. lattice EKIN_LAT= 0.000000 (temperature 333.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.337895 eV + + + +--------------------------------------- Ionic step 6 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77385 3.74055 3.77337 0.00051 0.00066 0.00009 + in kB 386.96839 383.55391 386.91908 0.05230 0.06746 0.00956 + external pressure = 385.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.67 kB + total pressure = 391.48 kB + Total+kin. 388.126 389.280 397.040 1.196 0.207 -3.028 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.49428 0.01996 0.03462 -0.072172 -0.493621 -0.093037 + 1.23753 1.22376 1.27592 0.072172 0.493621 0.093037 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41995678 eV + + ML energy without entropy= -23.41995678 ML energy(sigma->0) = -23.41995678 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 84 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.419957 see above + kinetic energy EKIN = 0.081282 + kin. lattice EKIN_LAT= 0.000000 (temperature 314.41 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.338675 eV + + + +--------------------------------------- Ionic step 7 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77463 3.72867 3.77362 0.00072 0.00101 0.00014 + in kB 387.04820 382.33580 386.94457 0.07335 0.10325 0.01466 + external pressure = 385.44 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.46 kB + total pressure = 390.90 kB + Total+kin. 388.303 387.641 396.756 1.555 -0.321 -2.971 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.49299 0.02281 0.04153 -0.086055 -0.579710 -0.121013 + 1.23493 1.21850 1.28020 0.086055 0.579710 0.121013 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41522264 eV + + ML energy without entropy= -23.41522264 ML energy(sigma->0) = -23.41522264 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 96 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.415223 see above + kinetic energy EKIN = 0.075788 + kin. lattice EKIN_LAT= 0.000000 (temperature 293.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.339434 eV + + + +--------------------------------------- Ionic step 8 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77529 3.71603 3.77392 0.00099 0.00136 0.00020 + in kB 387.11616 381.03975 386.97545 0.10124 0.13980 0.02091 + external pressure = 385.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.92 kB + total pressure = 389.96 kB + Total+kin. 388.383 385.493 396.011 1.625 -0.312 -2.722 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.49197 0.02552 0.04802 -0.104348 -0.658842 -0.143901 + 1.23219 1.21374 1.28454 0.104348 0.658842 0.143901 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41014684 eV + + ML energy without entropy= -23.41014684 ML energy(sigma->0) = -23.41014684 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 108 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410147 see above + kinetic energy EKIN = 0.073394 + kin. lattice EKIN_LAT= 0.000000 (temperature 283.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.336753 eV + + + +--------------------------------------- Ionic step 9 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77591 3.70331 3.77423 0.00127 0.00172 0.00026 + in kB 387.17982 379.73512 387.00711 0.13012 0.17600 0.02717 + external pressure = 384.64 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.14 kB + total pressure = 389.78 kB + Total+kin. 388.775 383.547 397.013 1.729 -1.080 -3.478 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.49056 0.02760 0.05467 -0.120901 -0.729621 -0.163268 + 1.22923 1.20912 1.28936 0.120901 0.729621 0.163268 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40503787 eV + + ML energy without entropy= -23.40503787 ML energy(sigma->0) = -23.40503787 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 120 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.405038 see above + kinetic energy EKIN = 0.075414 + kin. lattice EKIN_LAT= 0.000000 (temperature 291.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.329623 eV + + + +--------------------------------------- Ionic step 10 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77681 3.69003 3.77435 0.00148 0.00213 0.00032 + in kB 387.27197 378.37357 387.01939 0.15135 0.21790 0.03232 + external pressure = 384.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.19 kB + total pressure = 389.41 kB + Total+kin. 388.822 381.666 397.744 1.166 -0.586 -3.824 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.48867 0.02978 0.06160 -0.128623 -0.796519 -0.184749 + 1.22661 1.20494 1.29427 0.128623 0.796519 0.184749 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39974540 eV + + ML energy without entropy= -23.39974540 ML energy(sigma->0) = -23.39974540 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 132 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399745 see above + kinetic energy EKIN = 0.075161 + kin. lattice EKIN_LAT= 0.000000 (temperature 290.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.324585 eV + + + +--------------------------------------- Ionic step 11 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77792 3.67795 3.77440 0.00155 0.00250 0.00034 + in kB 387.38543 377.13504 387.02470 0.15937 0.25639 0.03444 + external pressure = 383.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.12 kB + total pressure = 388.97 kB + Total+kin. 389.352 379.560 397.986 0.865 -0.913 -4.585 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.48600 0.03142 0.06847 -0.126369 -0.852526 -0.202645 + 1.22414 1.20125 1.29945 0.126369 0.852526 0.202645 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39504574 eV + + ML energy without entropy= -23.39504574 ML energy(sigma->0) = -23.39504574 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 144 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395046 see above + kinetic energy EKIN = 0.073176 + kin. lattice EKIN_LAT= 0.000000 (temperature 283.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.321870 eV + + + +--------------------------------------- Ionic step 12 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77845 3.66806 3.77452 0.00175 0.00279 0.00038 + in kB 387.43954 376.12050 387.03684 0.17949 0.28651 0.03880 + external pressure = 383.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.93 kB + total pressure = 388.46 kB + Total+kin. 388.918 377.809 398.668 1.216 -1.562 -3.940 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.48423 0.03228 0.07529 -0.135299 -0.895745 -0.215174 + 1.22152 1.19799 1.30508 0.135299 0.895745 0.215174 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39107885 eV + + ML energy without entropy= -23.39107885 ML energy(sigma->0) = -23.39107885 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 156 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.391079 see above + kinetic energy EKIN = 0.070368 + kin. lattice EKIN_LAT= 0.000000 (temperature 272.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.320711 eV + + + +--------------------------------------- Ionic step 13 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77881 3.65879 3.77477 0.00198 0.00304 0.00042 + in kB 387.47629 375.16976 387.06240 0.20264 0.31141 0.04327 + external pressure = 383.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.69 kB + total pressure = 387.93 kB + Total+kin. 388.722 376.559 398.513 1.151 -1.537 -3.538 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.48277 0.03300 0.08191 -0.146259 -0.934312 -0.223922 + 1.21902 1.19501 1.31087 0.146259 0.934312 0.223922 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38737200 eV + + ML energy without entropy= -23.38737200 ML energy(sigma->0) = -23.38737200 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 168 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387372 see above + kinetic energy EKIN = 0.072155 + kin. lattice EKIN_LAT= 0.000000 (temperature 279.11 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.315217 eV + + + +--------------------------------------- Ionic step 14 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77906 3.65162 3.77516 0.00215 0.00318 0.00045 + in kB 387.50227 374.43454 387.10207 0.22054 0.32587 0.04597 + external pressure = 383.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.21 kB + total pressure = 388.22 kB + Total+kin. 388.480 375.654 400.528 1.161 -2.587 -3.479 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.48137 0.03288 0.08879 -0.154270 -0.962956 -0.227118 + 1.21687 1.19215 1.31744 0.154270 0.962956 0.227118 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38458305 eV + + ML energy without entropy= -23.38458305 ML energy(sigma->0) = -23.38458305 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 14( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0013 + SETDIJ: cpu time 0.0021: real time 0.0021 + EDDAV: cpu time 0.0042: real time 0.0042 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0076: real time 0.0078 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1067957E+00 (-0.5813434E+01) + number of electron 15.9999979 magnetization + augmentation part 8.4746999 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.45092171 + -Hartree energ DENC = -151.23937941 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63109897 + PAW double counting = 2766.84182945 -2785.20390459 + entropy T*S EENTRO = 0.02487383 + eigenvalues EBANDS = 111.55080660 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32467409 eV + + energy without entropy = -23.34954792 energy(sigma->0) = -23.33296537 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 2) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.4681863E-01 (-0.4681686E-01) + number of electron 15.9999979 magnetization + augmentation part 8.4746999 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.45092171 + -Hartree energ DENC = -151.23937941 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63109897 + PAW double counting = 2766.84182945 -2785.20390459 + entropy T*S EENTRO = 0.02486629 + eigenvalues EBANDS = 111.50399551 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37149272 eV + + energy without entropy = -23.39635901 energy(sigma->0) = -23.37978148 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 3) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.5857207E-03 (-0.5857202E-03) + number of electron 15.9999979 magnetization + augmentation part 8.4746999 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.45092171 + -Hartree energ DENC = -151.23937941 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63109897 + PAW double counting = 2766.84182945 -2785.20390459 + entropy T*S EENTRO = 0.02486651 + eigenvalues EBANDS = 111.50340957 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37207844 eV + + energy without entropy = -23.39694495 energy(sigma->0) = -23.38036727 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 4) --------------------------------------- + + + EDDAV: cpu time 0.0040: real time 0.0044 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0047: real time 0.0052 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1265320E-04 (-0.1265320E-04) + number of electron 16.0000000 magnetization + augmentation part 8.4620000 magnetization + + Broyden mixing: + rms(total) = 0.20714E+00 rms(broyden)= 0.18446E+00 + rms(prec ) = 0.37215E+00 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.45092171 + -Hartree energ DENC = -151.23937941 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63109897 + PAW double counting = 2766.84182945 -2785.20390459 + entropy T*S EENTRO = 0.02486652 + eigenvalues EBANDS = 111.50339691 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37209109 eV + + energy without entropy = -23.39695761 energy(sigma->0) = -23.38037993 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 5) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0036: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0073: real time 0.0075 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.8177481E-03 (-0.8160643E-03) + number of electron 16.0000000 magnetization + augmentation part 8.4680029 magnetization + + Broyden mixing: + rms(total) = 0.11266E+00 rms(broyden)= 0.11103E+00 + rms(prec ) = 0.21952E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3545 + 2.3545 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.45092171 + -Hartree energ DENC = -150.92253980 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60304826 + PAW double counting = 2765.72653675 -2784.06149542 + entropy T*S EENTRO = 0.02578204 + eigenvalues EBANDS = 111.18575827 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37290884 eV + + energy without entropy = -23.39869088 energy(sigma->0) = -23.38150285 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0018 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0032: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0068: real time 0.0073 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.4721209E-02 (-0.1286517E-02) + number of electron 16.0000000 magnetization + augmentation part 8.4703579 magnetization + + Broyden mixing: + rms(total) = 0.20744E-01 rms(broyden)= 0.20363E-01 + rms(prec ) = 0.56595E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6532 + 0.8686 2.4379 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.45092171 + -Hartree energ DENC = -150.72864303 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59780523 + PAW double counting = 2759.90994529 -2778.31975859 + entropy T*S EENTRO = 0.02420075 + eigenvalues EBANDS = 111.06881924 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37763005 eV + + energy without entropy = -23.40183080 energy(sigma->0) = -23.38569696 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0071: real time 0.0076 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.3823923E-03 (-0.7237814E-03) + number of electron 16.0000000 magnetization + augmentation part 8.4700176 magnetization + + Broyden mixing: + rms(total) = 0.32464E-01 rms(broyden)= 0.32333E-01 + rms(prec ) = 0.11836E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2106 + 2.4619 0.9966 0.1733 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = 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-------------------------------------------- + LOOP: cpu time 0.0070: real time 0.0072 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.5537923E-03 (-0.4536444E-03) + number of electron 16.0000000 magnetization + augmentation part 8.4696601 magnetization + + Broyden mixing: + rms(total) = 0.72083E-02 rms(broyden)= 0.69597E-02 + rms(prec ) = 0.17846E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1980 + 2.5032 1.0710 1.0710 0.1466 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.45092171 + -Hartree energ DENC = -150.74945959 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59910531 + PAW double counting = 2759.44362819 -2777.87001340 + entropy T*S EENTRO = 0.02472156 + eigenvalues EBANDS = 111.10455822 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 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XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -444.70959 -450.84164 -444.89960 0.45335 0.66690 0.10960 + Hartree 50.90877 48.99419 50.85004 0.12211 0.17941 0.03081 + E(xc) -82.80781 -82.85228 -82.80924 -0.00707 -0.01040 -0.00186 + Local 136.59495 143.14280 136.79652 -0.52177 -0.76699 -0.12955 + n-local -60.85064 -61.87002 -60.88099 0.00053 0.00004 0.00138 + augment 70.69526 71.56693 70.72047 0.00481 0.00702 0.00220 + Kinetic 157.38596 158.67306 157.42535 0.05334 0.07848 0.01490 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.14815 3.74429 4.13381 0.10530 0.15445 0.02748 + in kB 425.34898 383.93749 423.87850 10.79765 15.83735 2.81816 + external pressure = 411.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.21 kB + total pressure = 416.26 kB + Total+kin. 426.327 385.157 437.305 11.738 12.925 -0.707 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.314E+01 0.194E+02 0.465E+01 -.363E+01 -.223E+02 -.534E+01 0.259E+00 0.171E+01 0.424E+00 0.159E-01 0.162E-01 -.419E-01 + -.315E+01 -.194E+02 -.462E+01 0.363E+01 0.223E+02 0.534E+01 -.277E+00 -.172E+01 -.371E+00 0.145E-01 0.389E-02 -.444E-01 + ----------------------------------------------------------------------------------------------- + -.123E-01 -.111E-01 0.304E-01 -.133E-14 0.000E+00 0.000E+00 -.179E-01 -.867E-02 0.525E-01 0.304E-01 0.201E-01 -.863E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.48137 0.03288 0.08879 -0.209037 -1.097126 -0.305632 + 1.21687 1.19215 1.31744 0.209226 1.097494 0.302217 + ----------------------------------------------------------------------------------- + total drift: 0.000189 0.000368 -0.003416 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.37745455 eV + + energy without entropy= -23.40230192 energy(sigma->0) = -23.38573701 + + d Force =-0.5357571E-01[-0.980E-01,-0.918E-02] d Energy 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step 15 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77934 3.64950 3.77565 0.00212 0.00312 0.00043 + in kB 387.53099 374.21741 387.15245 0.21732 0.32034 0.04366 + external pressure = 382.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.26 kB + total pressure = 388.23 kB + Total+kin. 388.454 375.016 401.210 1.028 -2.963 -3.526 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.47945 0.03168 0.09539 -0.150659 -0.971089 -0.221305 + 1.21528 1.19017 1.32459 0.150659 0.971089 0.221305 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38400487 eV + + ML energy without entropy= -23.38400487 ML energy(sigma->0) = -23.38400487 + + MLFF: cpu time 0.0040: real time 0.0043 + LOOP+: cpu time 0.0814: real time 0.0847 + RANDOM_SEED = 688344966 192 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384005 see above + kinetic energy EKIN = 0.077055 + kin. lattice EKIN_LAT= 0.000000 (temperature 298.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.306950 eV + + + +--------------------------------------- Ionic step 16 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77941 3.65127 3.77585 0.00202 0.00301 0.00040 + in kB 387.53776 374.39855 387.17327 0.20724 0.30899 0.04082 + external pressure = 383.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.31 kB + total pressure = 388.34 kB + Total+kin. 388.225 375.123 401.681 0.912 -2.823 -3.036 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 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0.0038: real time 0.0042 + RANDOM_SEED = 688344966 204 0 + IONSTEP: cpu time 0.0005: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384871 see above + kinetic energy EKIN = 0.076425 + kin. lattice EKIN_LAT= 0.000000 (temperature 295.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.308446 eV + + + +--------------------------------------- Ionic step 17 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77942 3.65535 3.77567 0.00186 0.00292 0.00037 + in kB 387.53892 374.81771 387.15518 0.19055 0.29948 0.03782 + external pressure = 383.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38654462 eV + + ML energy without entropy= -23.38654462 ML energy(sigma->0) = -23.38654462 + + MLFF: cpu time 0.0032: real time 0.0038 + LOOP+: cpu time 0.0037: real time 0.0044 + RANDOM_SEED = 688344966 216 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386545 see above + kinetic energy EKIN = 0.076877 + kin. lattice EKIN_LAT= 0.000000 (temperature 297.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.309667 eV + + + +--------------------------------------- Ionic step 18 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77929 3.66429 3.77506 0.00155 0.00278 0.00032 + in kB 387.52578 375.73361 387.09192 0.15941 0.28472 0.03291 + external pressure = 383.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.41 kB + total pressure = 388.86 kB + Total+kin. 388.267 377.159 401.145 1.116 -2.362 -2.699 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.47385 0.02452 0.11563 -0.118017 -0.911317 -0.209958 + 1.21276 1.18874 1.34591 0.118017 0.911317 0.209958 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39004671 eV + + ML energy without entropy= -23.39004671 ML energy(sigma->0) = -23.39004671 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 228 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390047 see above + kinetic energy EKIN = 0.080190 + kin. lattice EKIN_LAT= 0.000000 (temperature 310.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.309857 eV + + + +--------------------------------------- Ionic step 19 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77907 3.67535 3.77431 0.00117 0.00259 0.00025 + in kB 387.50333 376.86777 387.01559 0.12007 0.26544 0.02606 + external pressure = 383.80 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.58 kB + total pressure = 389.37 kB + Total+kin. 388.434 378.722 400.966 1.307 -1.769 -2.691 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.47135 0.02120 0.12233 -0.093957 -0.863848 -0.206776 + 1.21253 1.18995 1.35292 0.093957 0.863848 0.206776 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39437733 eV + + ML energy without entropy= -23.39437733 ML energy(sigma->0) = -23.39437733 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 240 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394377 see above + kinetic energy EKIN = 0.084067 + kin. lattice EKIN_LAT= 0.000000 (temperature 325.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.310310 eV + + + +--------------------------------------- Ionic step 20 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77841 3.68990 3.77346 0.00079 0.00231 0.00018 + in kB 387.43547 378.36014 386.92850 0.08143 0.23662 0.01886 + external pressure = 384.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.96 kB + total pressure = 390.20 kB + Total+kin. 388.220 381.634 400.755 1.495 -1.346 -2.171 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.46905 0.01708 0.12883 -0.069229 -0.796894 -0.200246 + 1.21256 1.19221 1.36005 0.069229 0.796894 0.200246 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39999073 eV + + ML energy without entropy= -23.39999073 ML energy(sigma->0) = -23.39999073 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 252 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399991 see above + kinetic energy EKIN = 0.088690 + kin. lattice EKIN_LAT= 0.000000 (temperature 343.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.311301 eV + + + +--------------------------------------- Ionic step 21 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77749 3.70451 3.77285 0.00051 0.00197 0.00012 + in kB 387.34159 379.85755 386.86598 0.05208 0.20171 0.01270 + external pressure = 384.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.18 kB + total pressure = 390.87 kB + Total+kin. 387.812 383.602 401.205 1.192 -0.467 -1.516 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.46728 0.01297 0.13521 -0.048889 -0.723164 -0.188541 + 1.21270 1.19511 1.36753 0.048889 0.723164 0.188541 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40563996 eV + + ML energy without entropy= -23.40563996 ML energy(sigma->0) = -23.40563996 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 264 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.405640 see above + kinetic energy EKIN = 0.093904 + kin. lattice EKIN_LAT= 0.000000 (temperature 363.23 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.311736 eV + + + +--------------------------------------- Ionic step 22 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77634 3.72019 3.77243 0.00025 0.00155 0.00006 + in kB 387.22393 381.46553 386.82256 0.02574 0.15869 0.00654 + external pressure = 385.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.69 kB + total pressure = 391.86 kB + Total+kin. 387.715 386.821 401.033 1.399 0.222 -1.381 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.46547 0.00824 0.14117 -0.027618 -0.634035 -0.169642 + 1.21288 1.19881 1.37529 0.027618 0.634035 0.169642 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41175903 eV + + ML energy without entropy= -23.41175903 ML energy(sigma->0) = -23.41175903 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 276 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.411759 see above + kinetic energy EKIN = 0.100291 + kin. lattice EKIN_LAT= 0.000000 (temperature 387.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.311468 eV + + + +--------------------------------------- Ionic step 23 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77520 3.73414 3.77217 0.00003 0.00115 0.00001 + in kB 387.10700 382.89619 386.79595 0.00334 0.11767 0.00087 + external pressure = 385.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.03 kB + total pressure = 392.63 kB + Total+kin. 387.646 388.583 401.659 1.556 0.192 -1.287 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.46359 0.00329 0.14713 -0.004192 -0.542099 -0.147487 + 1.21320 1.20253 1.38333 0.004192 0.542099 0.147487 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41722340 eV + + ML energy without entropy= -23.41722340 ML energy(sigma->0) = -23.41722340 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 288 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.417223 see above + kinetic energy EKIN = 0.103473 + kin. lattice EKIN_LAT= 0.000000 (temperature 400.25 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.313750 eV + + + +--------------------------------------- Ionic step 24 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77407 3.74619 3.77178 -0.00015 0.00084 -0.00004 + in kB 386.99106 384.13230 386.75567 -0.01500 0.08565 -0.00426 + external pressure = 385.96 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.13 kB + total pressure = 393.09 kB + Total+kin. 387.907 390.150 401.217 1.913 -0.319 -2.211 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.46110 2.49813 0.15326 0.022866 -0.447527 -0.130324 + 1.21324 1.20626 1.39107 -0.022866 0.447527 0.130324 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42182415 eV + + ML energy without entropy= -23.42182415 ML energy(sigma->0) = -23.42182415 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 300 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.421824 see above + kinetic energy EKIN = 0.107132 + kin. lattice EKIN_LAT= 0.000000 (temperature 414.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.314692 eV + + + +--------------------------------------- Ionic step 25 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77290 3.75659 3.77146 -0.00024 0.00056 -0.00008 + in kB 386.87032 385.19880 386.72327 -0.02507 0.05718 -0.00808 + external pressure = 386.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.53 kB + total pressure = 393.79 kB + Total+kin. 388.036 392.106 401.229 2.032 -0.070 -2.879 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.45832 2.49273 0.15939 0.049577 -0.345520 -0.112914 + 1.21295 1.21042 1.39883 -0.049577 0.345520 0.112914 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42572650 eV + + ML energy without entropy= -23.42572650 ML energy(sigma->0) = -23.42572650 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 312 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.425727 see above + kinetic energy EKIN = 0.110031 + kin. lattice EKIN_LAT= 0.000000 (temperature 425.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.315695 eV + + + +--------------------------------------- Ionic step 26 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77163 3.76464 3.77126 -0.00028 0.00033 -0.00011 + in kB 386.74027 386.02415 386.70232 -0.02855 0.03375 -0.01152 + external pressure = 386.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.53 kB + total pressure = 394.02 kB + Total+kin. 388.249 393.708 400.102 2.651 -0.574 -2.992 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.45513 2.48684 0.16531 0.081897 -0.238414 -0.096772 + 1.21278 1.21456 1.40627 -0.081897 0.238414 0.096772 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42861406 eV + + ML energy without entropy= -23.42861406 ML energy(sigma->0) = -23.42861406 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 324 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.428614 see above + kinetic energy EKIN = 0.112799 + kin. lattice EKIN_LAT= 0.000000 (temperature 436.32 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.315815 eV + + + +--------------------------------------- Ionic step 27 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77047 3.77009 3.77126 -0.00019 0.00014 -0.00012 + in kB 386.62189 386.58247 386.70205 -0.01918 0.01388 -0.01249 + external pressure = 386.64 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.91 kB + total pressure = 394.54 kB + Total+kin. 387.964 395.712 399.955 2.385 -0.007 -3.083 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.45216 2.48063 0.17109 0.108687 -0.120723 -0.078728 + 1.21231 1.21935 1.41374 -0.108687 0.120723 0.078728 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.43049953 eV + + ML energy without entropy= -23.43049953 ML energy(sigma->0) = -23.43049953 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 336 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.430500 see above + kinetic energy EKIN = 0.112376 + kin. lattice EKIN_LAT= 0.000000 (temperature 434.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.318123 eV + + + +--------------------------------------- Ionic step 28 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76947 3.77199 3.77153 0.00001 -0.00001 -0.00011 + in kB 386.51908 386.77733 386.72993 0.00142 -0.00061 -0.01144 + external pressure = 386.68 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.50 kB + total pressure = 394.18 kB + Total+kin. 387.577 397.660 397.297 2.576 -0.002 -2.191 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.44950 2.47367 0.17602 0.134699 0.007229 -0.058081 + 1.21208 1.22435 1.42059 -0.134699 -0.007229 0.058081 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.43101415 eV + + ML energy without entropy= -23.43101415 ML energy(sigma->0) = -23.43101415 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 348 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.431014 see above + kinetic energy EKIN = 0.104486 + kin. lattice EKIN_LAT= 0.000000 (temperature 404.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.326528 eV + + + +--------------------------------------- Ionic step 29 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76855 3.76987 3.77204 0.00031 -0.00007 -0.00009 + in kB 386.42452 386.55977 386.78249 0.03129 -0.00759 -0.00946 + external pressure = 386.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.80 kB + total pressure = 393.39 kB + Total+kin. 387.643 396.828 395.690 2.806 -0.255 -2.119 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.44664 2.46682 0.18057 0.163243 0.131057 -0.039711 + 1.21189 1.22906 1.42686 -0.163243 -0.131057 0.039711 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42990055 eV + + ML energy without entropy= -23.42990055 ML energy(sigma->0) = -23.42990055 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 360 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.429901 see above + kinetic energy EKIN = 0.098879 + kin. lattice EKIN_LAT= 0.000000 (temperature 382.48 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.331021 eV + + + +--------------------------------------- Ionic step 30 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76831 3.76365 3.77280 0.00066 -0.00007 -0.00005 + in kB 386.40005 385.92229 386.86009 0.06791 -0.00714 -0.00500 + external pressure = 386.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.74 kB + total pressure = 393.14 kB + Total+kin. 387.465 396.684 395.258 2.129 -0.314 -2.434 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.44412 2.45965 0.18484 0.180464 0.256908 -0.019061 + 1.21099 1.23366 1.43306 -0.180464 -0.256908 0.019061 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42739682 eV + + ML energy without entropy= -23.42739682 ML energy(sigma->0) = -23.42739682 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 372 0 + IONSTEP: cpu time 0.0005: real time 0.0010 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.427397 see above + kinetic energy EKIN = 0.098823 + kin. lattice EKIN_LAT= 0.000000 (temperature 382.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.328573 eV + + + +--------------------------------------- Ionic step 31 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76885 3.75371 3.77371 0.00101 -0.00000 -0.00000 + in kB 386.45496 384.90298 386.95425 0.10386 -0.00022 -0.00011 + external pressure = 386.10 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.79 kB + total pressure = 392.89 kB + Total+kin. 387.570 394.978 396.135 1.294 -0.460 -3.042 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.44190 2.45276 0.18946 0.186888 0.378711 -0.000391 + 1.20938 1.23818 1.43942 -0.186888 -0.378711 0.000391 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42367593 eV + + ML energy without entropy= -23.42367593 ML energy(sigma->0) = -23.42367593 + + MLFF: cpu time 0.0033: real time 0.0035 + LOOP+: cpu time 0.0038: real time 0.0045 + RANDOM_SEED = 688344966 384 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.423676 see above + kinetic energy EKIN = 0.099104 + kin. lattice EKIN_LAT= 0.000000 (temperature 383.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.324572 eV + + + +--------------------------------------- Ionic step 32 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76958 3.74095 3.77479 0.00137 0.00011 0.00004 + in kB 386.53046 383.59482 387.06430 0.14032 0.01111 0.00425 + external pressure = 385.73 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.78 kB + total pressure = 392.51 kB + Total+kin. 388.062 392.644 396.813 1.601 -1.197 -3.716 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.43933 2.44601 0.19440 0.193772 0.492433 0.015411 + 1.20746 1.24211 1.44584 -0.193772 -0.492433 -0.015411 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41888899 eV + + ML energy without entropy= -23.41888899 ML energy(sigma->0) = -23.41888899 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 396 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.418889 see above + kinetic energy EKIN = 0.099646 + kin. lattice EKIN_LAT= 0.000000 (temperature 385.45 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.319243 eV + + + +--------------------------------------- Ionic step 33 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77061 3.72445 3.77612 0.00175 0.00025 0.00008 + in kB 386.63580 381.90242 387.20049 0.17994 0.02536 0.00799 + external pressure = 385.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.85 kB + total pressure = 392.10 kB + Total+kin. 388.035 391.242 397.011 1.532 -1.182 -3.576 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.43685 2.43926 0.19951 0.200568 0.608352 0.028417 + 1.20564 1.24627 1.45217 -0.200568 -0.608352 -0.028417 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41272433 eV + + ML energy without entropy= -23.41272433 ML energy(sigma->0) = -23.41272433 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 408 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.412724 see above + kinetic energy EKIN = 0.095561 + kin. lattice EKIN_LAT= 0.000000 (temperature 369.65 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.317163 eV + + + +--------------------------------------- Ionic step 34 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77185 3.70559 3.77766 0.00214 0.00033 0.00009 + in kB 386.76325 379.96923 387.35829 0.21895 0.03393 0.00914 + external pressure = 384.70 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.24 kB + total pressure = 390.94 kB + Total+kin. 388.153 388.710 395.951 1.695 -2.347 -3.403 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.43443 2.43243 0.20471 0.206194 0.717659 0.032128 + 1.20376 1.24978 1.45772 -0.206194 -0.717659 -0.032128 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40575093 eV + + ML energy without entropy= -23.40575093 ML energy(sigma->0) = -23.40575093 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 420 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.405751 see above + kinetic energy EKIN = 0.088162 + kin. lattice EKIN_LAT= 0.000000 (temperature 341.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.317589 eV + + + +--------------------------------------- Ionic step 35 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77331 3.68667 3.77917 0.00244 0.00040 0.00009 + in kB 386.91295 378.02854 387.51332 0.24988 0.04082 0.00957 + external pressure = 384.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.84 kB + total pressure = 389.99 kB + Total+kin. 388.213 384.726 397.043 1.300 -2.467 -3.507 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.43228 2.42638 0.21029 0.207267 0.812178 0.034050 + 1.20173 1.25270 1.46348 -0.207267 -0.812178 -0.034050 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39885733 eV + + ML energy without entropy= -23.39885733 ML energy(sigma->0) = -23.39885733 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 432 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.398857 see above + kinetic energy EKIN = 0.086198 + kin. lattice EKIN_LAT= 0.000000 (temperature 333.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.312659 eV + + + +--------------------------------------- Ionic step 36 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77483 3.66715 3.78073 0.00271 0.00042 0.00009 + in kB 387.06848 376.02719 387.67356 0.27797 0.04295 0.00892 + external pressure = 383.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.96 kB + total pressure = 389.55 kB + Total+kin. 388.974 381.792 397.889 1.468 -2.737 -4.403 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42972 2.42071 0.21624 0.207635 0.898844 0.032259 + 1.19922 1.25529 1.46927 -0.207635 -0.898844 -0.032259 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39178455 eV + + ML energy without entropy= -23.39178455 ML energy(sigma->0) = -23.39178455 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 444 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.391785 see above + kinetic energy EKIN = 0.085925 + kin. lattice EKIN_LAT= 0.000000 (temperature 332.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.305859 eV + + + +--------------------------------------- Ionic step 37 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77670 3.64855 3.78216 0.00283 0.00042 0.00008 + in kB 387.26003 374.11972 387.82059 0.29036 0.04355 0.00784 + external pressure = 383.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.82 kB + total pressure = 388.88 kB + Total+kin. 388.864 378.790 398.994 1.052 -3.152 -4.160 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42780 2.41543 0.22247 0.199581 0.973802 0.030091 + 1.19656 1.25718 1.47530 -0.199581 -0.973802 -0.030091 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38522560 eV + + ML energy without entropy= -23.38522560 ML energy(sigma->0) = -23.38522560 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 37( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0013 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0061: real time 0.0062 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2076368E+00 (-0.2789972E+02) + number of electron 16.0000000 magnetization + augmentation part 8.4693475 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.46641110 + -Hartree energ DENC = -151.90744488 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.67866077 + PAW double counting = 2759.43429064 -2777.86780000 + entropy T*S EENTRO = 0.02498182 + eigenvalues EBANDS = 112.41297813 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.16982185 eV + + energy without entropy = -23.19480367 energy(sigma->0) = -23.17814913 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 2) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1796947E+00 (-0.1796795E+00) + number of electron 16.0000000 magnetization + augmentation part 8.4693475 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.46641110 + -Hartree energ DENC = -151.90744488 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.67866077 + PAW double counting = 2759.43429064 -2777.86780000 + entropy T*S EENTRO = 0.02501424 + eigenvalues EBANDS = 112.23325100 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34951657 eV + + energy without entropy = -23.37453080 energy(sigma->0) = -23.35785464 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1513478E-02 (-0.1513469E-02) + number of electron 16.0000000 magnetization + augmentation part 8.4693475 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.46641110 + -Hartree energ DENC = -151.90744488 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.67866077 + PAW double counting = 2759.43429064 -2777.86780000 + entropy T*S EENTRO = 0.02501506 + eigenvalues EBANDS = 112.23173670 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35103004 eV + + energy without entropy = -23.37604510 energy(sigma->0) = -23.35936840 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 4) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0041: real time 0.0043 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2165399E-04 (-0.2165386E-04) + number of electron 15.9999986 magnetization + augmentation part 8.4515037 magnetization + + Broyden mixing: + rms(total) = 0.40223E+00 rms(broyden)= 0.36059E+00 + rms(prec ) = 0.74614E+00 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.46641110 + -Hartree energ DENC = -151.90744488 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.67866077 + PAW double counting = 2759.43429064 -2777.86780000 + entropy T*S EENTRO = 0.02501507 + eigenvalues EBANDS = 112.23171503 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35105170 eV + + energy without entropy = -23.37606677 energy(sigma->0) = -23.35939006 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0045: real time 0.0045 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0082: real time 0.0086 + + eigenvalue-minimisations : 50 + total energy-change (2. order) :-0.1077020E-01 (-0.7589928E-02) + number of electron 15.9999985 magnetization + augmentation part 8.4667690 magnetization + + Broyden mixing: + rms(total) = 0.22790E+00 rms(broyden)= 0.22490E+00 + rms(prec ) = 0.52597E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6694 + 1.6694 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.46641110 + -Hartree energ DENC = -151.11043785 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59480344 + PAW double counting = 2763.79227784 -2782.09538870 + entropy T*S EENTRO = 0.02488291 + eigenvalues EBANDS = 111.37752879 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.36182189 eV + + energy without entropy = -23.38670481 energy(sigma->0) = -23.37011620 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 6) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0021 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0032: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0070: real time 0.0076 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1555856E+00 (-0.1285646E+00) + number of electron 15.9999985 magnetization + augmentation part 8.4744514 magnetization + + Broyden mixing: + rms(total) = 0.52215E+00 rms(broyden)= 0.52066E+00 + rms(prec ) = 0.19256E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1953 + 2.2350 0.1556 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.46641110 + -Hartree energ DENC = -150.90639540 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58591115 + PAW double counting = 2761.56955963 -2779.91870278 + entropy T*S EENTRO = 0.02494646 + eigenvalues EBANDS = 111.07276174 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.51740753 eV + + energy without entropy = -23.54235399 energy(sigma->0) = -23.52572302 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0032: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0069: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.1363202E+00 (-0.1051518E+00) + number of electron 15.9999985 magnetization + augmentation part 8.4703366 magnetization + + Broyden mixing: + rms(total) = 0.45922E-01 rms(broyden)= 0.35818E-01 + rms(prec ) = 0.95037E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2524 + 2.4964 1.1124 0.1484 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.46641110 + -Hartree energ DENC = -150.74347435 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59464578 + PAW double counting = 2759.80867118 -2778.23062419 + entropy T*S EENTRO = 0.02506832 + eigenvalues EBANDS = 111.11011426 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.38108734 eV + + energy without entropy = -23.40615565 energy(sigma->0) = -23.38944344 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 8) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0040: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0075: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.2350994E-02 (-0.1683970E-02) + number of electron 15.9999985 magnetization + augmentation part 8.4692544 magnetization + + Broyden mixing: + rms(total) = 0.23317E-01 rms(broyden)= 0.23233E-01 + rms(prec ) = 0.78294E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1482 + 2.5074 1.2685 0.1479 0.6689 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.46641110 + -Hartree energ DENC = -150.75193123 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59928916 + PAW double counting = 2759.32846844 -2777.76944616 + entropy T*S EENTRO = 0.02500101 + eigenvalues EBANDS = 111.13537076 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37873634 eV + + energy without entropy = -23.40373735 energy(sigma->0) = -23.38707001 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 9) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0022: real time 0.0022 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0060: real time 0.0061 + + eigenvalue-minimisations : 15 + total energy-change (2. order) : 0.2328051E-03 (-0.1244442E-03) + number of electron 15.9999985 magnetization + augmentation part 8.4693923 magnetization + + Broyden mixing: + rms(total) = 0.82554E-02 rms(broyden)= 0.80787E-02 + rms(prec ) = 0.15202E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4061 + 2.4451 2.4451 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1.25718 1.47530 -0.268917 -1.106725 -0.043444 + ----------------------------------------------------------------------------------- + total drift: 0.001411 -0.000014 -0.005822 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.37852650 eV + + energy without entropy= -23.40350194 energy(sigma->0) = -23.38685165 + + d Force = 0.6123440E-03[-0.213E+00, 0.214E+00] d Energy = 0.1071954E-02-0.460E-03 + d Force = 0.1674854E-01[-0.428E+01, 0.431E+01] d Ewald = 0.1548939E-01 0.126E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0036: real time 0.0036 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0128: real time 0.0128 + RANDOM_SEED = 688344966 456 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378527 see above + kinetic energy EKIN = 0.083895 + kin. lattice EKIN_LAT= 0.000000 (temperature 324.52 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.294632 eV + + maximum distance moved by ions : 0.33E-02 + + + +--------------------------------------- Ionic step 38 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77844 3.63407 3.78328 0.00281 0.00034 0.00005 + in kB 387.43840 372.63473 387.93509 0.28792 0.03467 0.00545 + external pressure = 382.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.72 kB + total pressure = 388.39 kB + Total+kin. 389.254 375.274 400.636 0.872 -3.052 -4.592 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42598 2.41137 0.22936 0.187006 1.028071 0.022613 + 1.19357 1.25833 1.48148 -0.187006 -1.028071 -0.022613 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38025565 eV + + ML energy without entropy= -23.38025565 ML energy(sigma->0) = -23.38025565 + + MLFF: cpu time 0.0039: real time 0.0047 + LOOP+: cpu time 0.0877: real time 0.0921 + RANDOM_SEED = 688344966 468 0 + IONSTEP: cpu time 0.0006: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380256 see above + kinetic energy EKIN = 0.084667 + kin. lattice EKIN_LAT= 0.000000 (temperature 327.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.295588 eV + + + +--------------------------------------- Ionic step 39 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78047 3.62175 3.78418 0.00256 0.00020 0.00003 + in kB 387.64664 371.37157 388.02756 0.26214 0.02007 0.00260 + external pressure = 382.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.89 kB + total pressure = 388.24 kB + Total+kin. 390.085 373.502 401.128 0.858 -3.540 -5.024 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42447 2.40761 0.23646 0.162990 1.071807 0.012522 + 1.18981 1.25878 1.48764 -0.162990 -1.071807 -0.012522 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37624840 eV + + ML energy without entropy= -23.37624840 ML energy(sigma->0) = -23.37624840 + + MLFF: cpu time 0.0034: real time 0.0037 + LOOP+: cpu time 0.0040: real time 0.0044 + RANDOM_SEED = 688344966 480 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376248 see above + kinetic energy EKIN = 0.083258 + kin. lattice EKIN_LAT= 0.000000 (temperature 322.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.292990 eV + + + +--------------------------------------- Ionic step 40 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78210 3.61294 3.78479 0.00224 -0.00007 -0.00001 + in kB 387.81378 370.46842 388.09032 0.22932 -0.00766 -0.00081 + external pressure = 382.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.52 kB + total pressure = 387.65 kB + Total+kin. 389.867 372.065 401.014 1.005 -3.874 -4.324 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42325 2.40435 0.24382 0.138506 1.101907 -0.004636 + 1.18629 1.25842 1.49338 -0.138506 -1.101907 0.004636 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37344832 eV + + ML energy without entropy= -23.37344832 ML energy(sigma->0) = -23.37344832 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 492 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373448 see above + kinetic energy EKIN = 0.081948 + kin. lattice EKIN_LAT= 0.000000 (temperature 316.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.291500 eV + + + +--------------------------------------- Ionic step 41 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78326 3.60929 3.78495 0.00182 -0.00033 -0.00003 + in kB 387.93291 370.09466 388.10653 0.18681 -0.03410 -0.00287 + external pressure = 382.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.73 kB + total pressure = 387.78 kB + Total+kin. 390.175 370.766 402.391 0.970 -3.000 -4.716 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42208 2.40238 0.25146 0.111558 1.114027 -0.020393 + 1.18258 1.25762 1.49953 -0.111558 -1.114027 0.020393 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37245339 eV + + ML energy without entropy= -23.37245339 ML energy(sigma->0) = -23.37245339 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 504 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.372453 see above + kinetic energy EKIN = 0.082401 + kin. lattice EKIN_LAT= 0.000000 (temperature 318.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290053 eV + + + +--------------------------------------- Ionic step 42 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78405 3.61007 3.78475 0.00126 -0.00053 -0.00003 + in kB 388.01442 370.17473 388.08538 0.12924 -0.05468 -0.00318 + external pressure = 382.09 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.57 kB + total pressure = 387.66 kB + Total+kin. 390.205 370.765 402.012 1.106 -2.875 -4.160 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42150 2.40111 0.25886 0.077398 1.111267 -0.032765 + 1.17879 1.25608 1.50578 -0.077398 -1.111267 0.032765 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37302816 eV + + ML energy without entropy= -23.37302816 ML energy(sigma->0) = -23.37302816 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 516 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373028 see above + kinetic energy EKIN = 0.082745 + kin. lattice EKIN_LAT= 0.000000 (temperature 320.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290283 eV + + + +--------------------------------------- Ionic step 43 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78408 3.61653 3.78409 0.00074 -0.00073 -0.00003 + in kB 388.01742 370.83634 388.01795 0.07540 -0.07474 -0.00267 + external pressure = 382.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.79 kB + total pressure = 388.08 kB + Total+kin. 390.278 371.608 402.356 1.380 -2.376 -4.532 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42064 2.40096 0.26640 0.046123 1.089290 -0.045720 + 1.17498 1.25380 1.51209 -0.046123 -1.089290 0.045720 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37550117 eV + + ML energy without entropy= -23.37550117 ML energy(sigma->0) = -23.37550117 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 528 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375501 see above + kinetic energy EKIN = 0.085512 + kin. lattice EKIN_LAT= 0.000000 (temperature 330.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.289989 eV + + + +--------------------------------------- Ionic step 44 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78352 3.62771 3.78298 0.00014 -0.00095 -0.00001 + in kB 387.95930 371.98275 387.90475 0.01484 -0.09791 -0.00076 + external pressure = 382.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.94 kB + total pressure = 388.56 kB + Total+kin. 390.257 373.304 402.117 1.593 -1.589 -4.057 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.42018 2.40190 0.27405 0.009438 1.050144 -0.062238 + 1.17107 1.25097 1.51819 -0.009438 -1.050144 0.062238 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37955198 eV + + ML energy without entropy= -23.37955198 ML energy(sigma->0) = -23.37955198 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 540 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379552 see above + kinetic energy EKIN = 0.088150 + kin. lattice EKIN_LAT= 0.000000 (temperature 340.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.291402 eV + + + +--------------------------------------- Ionic step 45 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78234 3.64231 3.78159 -0.00036 -0.00112 0.00002 + in kB 387.83907 373.48039 387.76166 -0.03704 -0.11532 0.00250 + external pressure = 383.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.14 kB + total pressure = 389.17 kB + Total+kin. 389.964 375.942 401.590 2.014 -2.173 -3.958 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41966 2.40319 0.28155 -0.024891 0.996583 -0.077429 + 1.16732 1.24710 1.52427 0.024891 -0.996583 0.077429 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38469685 eV + + ML energy without entropy= -23.38469685 ML energy(sigma->0) = -23.38469685 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 552 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384697 see above + kinetic energy EKIN = 0.089660 + kin. lattice EKIN_LAT= 0.000000 (temperature 346.82 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.295036 eV + + + +--------------------------------------- Ionic step 46 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78066 3.65916 3.77999 -0.00082 -0.00124 0.00007 + in kB 387.66648 375.20824 387.59810 -0.08366 -0.12707 0.00731 + external pressure = 383.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.15 kB + total pressure = 389.64 kB + Total+kin. 390.148 378.493 400.269 2.221 -1.558 -4.224 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41896 2.40527 0.28872 -0.060376 0.930759 -0.091645 + 1.16329 1.24289 1.53011 0.060376 -0.930759 0.091645 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39051823 eV + + ML energy without entropy= -23.39051823 ML energy(sigma->0) = -23.39051823 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 564 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390518 see above + kinetic energy EKIN = 0.093221 + kin. lattice EKIN_LAT= 0.000000 (temperature 360.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.297298 eV + + + +--------------------------------------- Ionic step 47 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77841 3.67773 3.77799 -0.00124 -0.00141 0.00015 + in kB 387.43538 377.11241 387.39215 -0.12695 -0.14473 0.01544 + external pressure = 383.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.63 kB + total pressure = 390.61 kB + Total+kin. 389.923 381.477 400.435 2.491 -0.536 -3.673 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41864 2.40821 0.29632 -0.100417 0.852171 -0.114424 + 1.15921 1.23833 1.53559 0.100417 -0.852171 0.114424 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39667990 eV + + ML energy without entropy= -23.39667990 ML energy(sigma->0) = -23.39667990 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 576 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396680 see above + kinetic energy EKIN = 0.105570 + kin. lattice EKIN_LAT= 0.000000 (temperature 408.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.291110 eV + + + +--------------------------------------- Ionic step 48 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77559 3.69885 3.77569 -0.00150 -0.00148 0.00025 + in kB 387.14645 379.27786 387.15658 -0.15426 -0.15138 0.02590 + external pressure = 384.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.87 kB + total pressure = 392.39 kB + Total+kin. 389.094 386.170 401.920 2.849 -0.578 -3.227 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41860 2.41205 0.30432 -0.138731 0.752466 -0.136162 + 1.15559 1.23270 1.54155 0.138731 -0.752466 0.136162 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40359662 eV + + ML energy without entropy= -23.40359662 ML energy(sigma->0) = -23.40359662 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 588 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.403597 see above + kinetic energy EKIN = 0.113679 + kin. lattice EKIN_LAT= 0.000000 (temperature 439.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.289918 eV + + + +--------------------------------------- Ionic step 49 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77284 3.71864 3.77312 -0.00157 -0.00152 0.00038 + in kB 386.86465 381.30724 386.89317 -0.16110 -0.15540 0.03883 + external pressure = 385.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.70 kB + total pressure = 392.72 kB + Total+kin. 388.644 389.225 400.293 2.542 0.066 -3.272 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41807 2.41626 0.31220 -0.169756 0.644854 -0.163790 + 1.15217 1.22673 1.54686 0.169756 -0.644854 0.163790 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40987563 eV + + ML energy without entropy= -23.40987563 ML energy(sigma->0) = -23.40987563 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 600 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.409876 see above + kinetic energy EKIN = 0.114511 + kin. lattice EKIN_LAT= 0.000000 (temperature 442.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.295365 eV + + + +--------------------------------------- Ionic step 50 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77021 3.73673 3.77086 -0.00148 -0.00138 0.00050 + in kB 386.59459 383.16194 386.66173 -0.15137 -0.14174 0.05101 + external pressure = 385.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.98 kB + total pressure = 393.45 kB + Total+kin. 388.032 392.545 399.776 2.343 -0.398 -3.203 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41745 2.42091 0.31970 -0.195858 0.527079 -0.183498 + 1.14912 1.22027 1.55253 0.195858 -0.527079 0.183498 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41561742 eV + + ML energy without entropy= -23.41561742 ML energy(sigma->0) = -23.41561742 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 612 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.415617 see above + kinetic energy EKIN = 0.122928 + kin. lattice EKIN_LAT= 0.000000 (temperature 475.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.292689 eV + + + +--------------------------------------- Ionic step 51 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76800 3.75271 3.76878 -0.00120 -0.00113 0.00060 + in kB 386.36835 384.80034 386.44854 -0.12333 -0.11545 0.06180 + external pressure = 385.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.86 kB + total pressure = 394.74 kB + Total+kin. 387.422 396.517 400.272 1.800 -0.086 -3.128 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41661 2.42644 0.32727 -0.214071 0.394169 -0.200551 + 1.14659 1.21332 1.55851 0.214071 -0.394169 0.200551 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42071826 eV + + ML energy without entropy= -23.42071826 ML energy(sigma->0) = -23.42071826 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 624 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.420718 see above + kinetic energy EKIN = 0.126270 + kin. lattice EKIN_LAT= 0.000000 (temperature 488.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.294448 eV + + + +--------------------------------------- Ionic step 52 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76637 3.76418 3.76719 -0.00084 -0.00079 0.00069 + in kB 386.20099 385.97697 386.28563 -0.08588 -0.08074 0.07057 + external pressure = 386.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.41 kB + total pressure = 394.57 kB + Total+kin. 386.851 397.908 398.947 1.269 0.002 -2.427 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41587 2.43220 0.33439 -0.227123 0.259328 -0.213693 + 1.14463 1.20645 1.56441 0.227123 -0.259328 0.213693 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42432689 eV + + ML energy without entropy= -23.42432689 ML energy(sigma->0) = -23.42432689 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 636 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.424327 see above + kinetic energy EKIN = 0.125563 + kin. lattice EKIN_LAT= 0.000000 (temperature 485.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.298764 eV + + + +--------------------------------------- Ionic step 53 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76546 3.77095 3.76623 -0.00041 -0.00039 0.00074 + in kB 386.10745 386.67065 386.18663 -0.04191 -0.03969 0.07568 + external pressure = 386.32 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.76 kB + total pressure = 395.09 kB + Total+kin. 386.819 398.842 399.598 0.841 -0.741 -2.918 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41465 2.43788 0.34146 -0.233644 0.123197 -0.221470 + 1.14281 1.19939 1.57076 0.233644 -0.123197 0.221470 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42646644 eV + + ML energy without entropy= -23.42646644 ML energy(sigma->0) = -23.42646644 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 648 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.426466 see above + kinetic energy EKIN = 0.123567 + kin. lattice EKIN_LAT= 0.000000 (temperature 477.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.302900 eV + + + +--------------------------------------- Ionic step 54 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76506 3.77294 3.76571 0.00003 0.00003 0.00078 + in kB 386.06706 386.87487 386.13364 0.00335 0.00321 0.07948 + external pressure = 386.36 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.14 kB + total pressure = 394.50 kB + Total+kin. 386.488 398.553 398.461 0.687 -1.149 -2.146 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41368 2.44319 0.34820 -0.237973 -0.009675 -0.227974 + 1.14143 1.19228 1.57689 0.237973 0.009675 0.227974 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42693990 eV + + ML energy without entropy= -23.42693990 ML energy(sigma->0) = -23.42693990 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 660 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.426940 see above + kinetic energy EKIN = 0.116481 + kin. lattice EKIN_LAT= 0.000000 (temperature 450.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.310459 eV + + + +--------------------------------------- Ionic step 55 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76538 3.77033 3.76527 0.00049 0.00049 0.00081 + in kB 386.09926 386.60720 386.08872 0.04984 0.05017 0.08293 + external pressure = 386.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.80 kB + total pressure = 394.07 kB + Total+kin. 386.608 398.718 396.870 0.433 -0.955 -2.253 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41234 2.44838 0.35472 -0.237410 -0.144308 -0.238959 + 1.14015 1.18489 1.58238 0.237410 0.144308 0.238959 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42574199 eV + + ML energy without entropy= -23.42574199 ML energy(sigma->0) = -23.42574199 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 672 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.425742 see above + kinetic energy EKIN = 0.112579 + kin. lattice EKIN_LAT= 0.000000 (temperature 435.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.313163 eV + + + +--------------------------------------- Ionic step 56 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76630 3.76297 3.76536 0.00093 0.00098 0.00082 + in kB 386.19417 385.85215 386.09706 0.09490 0.10075 0.08368 + external pressure = 386.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.60 kB + total pressure = 393.65 kB + Total+kin. 386.540 398.166 396.234 0.089 -1.205 -1.774 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.41108 2.45353 0.36094 -0.233040 -0.279678 -0.247180 + 1.13929 1.17738 1.58783 0.233040 0.279678 0.247180 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42296170 eV + + ML energy without entropy= -23.42296170 ML energy(sigma->0) = -23.42296170 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 684 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.422962 see above + kinetic energy EKIN = 0.112475 + kin. lattice EKIN_LAT= 0.000000 (temperature 435.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.310487 eV + + + +--------------------------------------- Ionic step 57 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76836 3.75051 3.76590 0.00128 0.00151 0.00077 + in kB 386.40498 384.57507 386.15304 0.13149 0.15469 0.07863 + external pressure = 385.71 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.80 kB + total pressure = 393.51 kB + Total+kin. 387.012 397.471 396.048 -0.942 -1.474 -2.025 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.40910 2.45871 0.36701 -0.215898 -0.417602 -0.253404 + 1.13890 1.16963 1.59330 0.215898 0.417602 0.253404 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41866119 eV + + ML energy without entropy= -23.41866119 ML energy(sigma->0) = -23.41866119 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 696 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.418661 see above + kinetic energy EKIN = 0.115539 + kin. lattice EKIN_LAT= 0.000000 (temperature 446.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.303122 eV + + + +--------------------------------------- Ionic step 58 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77088 3.73357 3.76675 0.00154 0.00206 0.00070 + in kB 386.66316 382.83769 386.23965 0.15766 0.21085 0.07197 + external pressure = 385.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.01 kB + total pressure = 393.25 kB + Total+kin. 387.348 395.071 397.342 -1.246 -1.175 -2.164 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.40696 2.46393 0.37344 -0.195345 -0.552120 -0.260222 + 1.13867 1.16220 1.59907 0.195345 0.552120 0.260222 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41275100 eV + + ML energy without entropy= -23.41275100 ML energy(sigma->0) = -23.41275100 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 708 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.412751 see above + kinetic energy EKIN = 0.109360 + kin. lattice EKIN_LAT= 0.000000 (temperature 423.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.303391 eV + + + +--------------------------------------- Ionic step 59 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77297 3.71514 3.76753 0.00176 0.00259 0.00068 + in kB 386.87784 380.94854 386.32042 0.18041 0.26556 0.06924 + external pressure = 384.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.99 kB + total pressure = 391.71 kB + Total+kin. 387.252 390.323 397.551 -0.280 -1.267 -1.821 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.40545 2.46816 0.38004 -0.184240 -0.668201 -0.269808 + 1.13818 1.15547 1.60475 0.184240 0.668201 0.269808 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40601459 eV + + ML energy without entropy= -23.40601459 ML energy(sigma->0) = -23.40601459 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 720 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406015 see above + kinetic energy EKIN = 0.102241 + kin. lattice EKIN_LAT= 0.000000 (temperature 395.48 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.303774 eV + + + +--------------------------------------- Ionic step 60 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77556 3.69461 3.76866 0.00183 0.00309 0.00060 + in kB 387.14328 378.84338 386.43544 0.18716 0.31707 0.06185 + external pressure = 384.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.03 kB + total pressure = 391.17 kB + Total+kin. 387.479 387.557 398.467 -0.999 -2.470 -0.953 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.40401 2.47158 0.38670 -0.163958 -0.776640 -0.275954 + 1.13863 1.14861 1.61081 0.163958 0.776640 0.275954 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39875359 eV + + ML energy without entropy= -23.39875359 ML energy(sigma->0) = -23.39875359 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 732 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.398754 see above + kinetic energy EKIN = 0.095240 + kin. lattice EKIN_LAT= 0.000000 (temperature 368.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.303514 eV + + + +--------------------------------------- Ionic step 61 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77813 3.67385 3.76978 0.00177 0.00356 0.00052 + in kB 387.40701 376.71396 386.55125 0.18139 0.36516 0.05328 + external pressure = 383.56 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.02 kB + total pressure = 389.58 kB + Total+kin. 387.763 383.421 397.562 -1.160 -1.740 -0.477 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.40270 2.47475 0.39307 -0.141057 -0.872226 -0.281745 + 1.13946 1.14268 1.61661 0.141057 0.872226 0.281745 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39141830 eV + + ML energy without entropy= -23.39141830 ML energy(sigma->0) = -23.39141830 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 744 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.391418 see above + kinetic energy EKIN = 0.089257 + kin. lattice EKIN_LAT= 0.000000 (temperature 345.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.302162 eV + + + +--------------------------------------- Ionic step 62 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78080 3.65215 3.77153 0.00153 0.00391 0.00040 + in kB 387.68082 374.48869 386.73040 0.15703 0.40117 0.04051 + external pressure = 382.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.20 kB + total pressure = 389.17 kB + Total+kin. 388.298 380.432 398.772 -1.600 -2.299 -0.191 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.40113 2.47764 0.39935 -0.110382 -0.961371 -0.279562 + 1.14075 1.13705 1.62307 0.110382 0.961371 0.279562 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38401628 eV + + ML energy without entropy= -23.38401628 ML energy(sigma->0) = -23.38401628 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 62( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0061: real time 0.0062 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2616981E+00 (-0.3378480E+02) + number of electron 15.9999985 magnetization + augmentation part 8.4694163 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.43756748 + -Hartree energ DENC = -152.15075366 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.69266769 + PAW double counting = 2759.50134099 -2777.93340628 + entropy T*S EENTRO = 0.02447739 + eigenvalues EBANDS = 112.66551310 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.11680548 eV + + energy without entropy = -23.14128287 energy(sigma->0) = -23.12496461 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 62( 2) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2235243E+00 (-0.2234995E+00) + number of electron 15.9999985 magnetization + augmentation part 8.4694163 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.43756748 + -Hartree energ DENC = -152.15075366 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.69266769 + PAW double counting = 2759.50134099 -2777.93340628 + entropy T*S EENTRO = 0.02456330 + eigenvalues EBANDS = 112.44190290 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34032977 eV + + energy without entropy = -23.36489307 energy(sigma->0) = -23.34851754 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 62( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1716175E-02 (-0.1716168E-02) + number of electron 15.9999985 magnetization + augmentation part 8.4694163 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.43756748 + -Hartree energ DENC = -152.15075366 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.69266769 + PAW double counting = 2759.50134099 -2777.93340628 + entropy T*S EENTRO = 0.02456497 + eigenvalues EBANDS = 112.44018505 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34204595 eV + + energy without entropy = -23.36661092 energy(sigma->0) = -23.35023427 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 62( 4) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0042: real time 0.0043 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2102632E-04 (-0.2102629E-04) + number of electron 16.0000008 magnetization + augmentation part 8.4483127 magnetization + + Broyden mixing: + rms(total) = 0.42844E+00 rms(broyden)= 0.38431E+00 + rms(prec ) = 0.79517E+00 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.43756748 + -Hartree energ DENC = -152.15075366 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.69266769 + PAW double counting = 2759.50134099 -2777.93340628 + entropy T*S EENTRO = 0.02456500 + eigenvalues EBANDS = 112.44016400 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34206697 eV + + energy without entropy = -23.36663197 energy(sigma->0) = -23.35025531 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 62( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0040: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0076: real time 0.0079 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.1026259E-01 (-0.5121356E-02) + number of electron 16.0000008 magnetization + augmentation part 8.4658727 magnetization + + Broyden mixing: + rms(total) = 0.22728E+00 rms(broyden)= 0.22392E+00 + rms(prec ) = 0.45707E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1360 + 2.1360 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.43756748 + -Hartree energ DENC = -151.20572971 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59525900 + PAW double counting = 2764.52152817 -2782.80068615 + entropy T*S EENTRO = 0.02469400 + eigenvalues EBANDS = 111.42924983 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35232956 eV + + energy without entropy = -23.37702356 energy(sigma->0) = -23.36056089 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 62( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0039: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0075: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.2409489E-01 (-0.5626485E-02) + number of electron 16.0000008 magnetization + augmentation part 8.4710280 magnetization + + Broyden mixing: + rms(total) = 0.51121E-01 rms(broyden)= 0.50484E-01 + rms(prec ) = 0.15340E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6849 + 0.9695 2.4002 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.43756748 + -Hartree energ DENC = -150.71542922 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59053120 + PAW double counting = 2758.95964325 -2777.33921893 + entropy T*S EENTRO = 0.02497666 + eigenvalues EBANDS = 111.01971730 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37642444 eV + + energy without entropy = -23.40140111 energy(sigma->0) = -23.38475000 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 62( 7) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0032: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5917793E-02 (-0.7410672E-02) + number of electron 16.0000008 magnetization + augmentation part 8.4707398 magnetization + + Broyden mixing: + rms(total) = 0.10565E+00 rms(broyden)= 0.10527E+00 + rms(prec ) = 0.39168E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2656 + 2.5031 1.1427 0.1511 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = 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0.879E-02 -.359E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.40113 2.47764 0.39935 -0.148937 -1.100954 -0.377213 + 1.14075 1.13705 1.62307 0.149995 1.100819 0.372268 + ----------------------------------------------------------------------------------- + total drift: 0.001057 -0.000135 -0.004944 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.37667837 eV + + energy without entropy= -23.40150005 energy(sigma->0) = -23.38495226 + + d Force =-0.3505412E-02[-0.217E+00, 0.210E+00] d Energy =-0.1848137E-02-0.166E-02 + d Force =-0.3051277E-01[-0.432E+01, 0.426E+01] d Ewald =-0.2884362E-01-0.167E-02 + + +-------------------------------------------------------------------------------------------------------- + + + 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-------------------------------------------------------------------------------------- + Total: 3.78330 3.63040 3.77372 0.00111 0.00413 0.00025 + in kB 387.93731 372.25919 386.95433 0.11333 0.42370 0.02549 + external pressure = 382.38 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.03 kB + total pressure = 388.41 kB + Total+kin. 388.843 377.339 399.060 -1.933 -2.648 0.351 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39945 2.48015 0.40534 -0.073168 -1.042560 -0.271094 + 1.14256 1.13176 1.62983 0.073168 1.042560 0.271094 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37673827 eV + + ML energy without entropy= -23.37673827 ML energy(sigma->0) = -23.37673827 + + MLFF: cpu time 0.0038: real time 0.0041 + LOOP+: cpu time 0.0867: real time 0.0899 + RANDOM_SEED = 688344966 768 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376738 see above + kinetic energy EKIN = 0.086132 + kin. lattice EKIN_LAT= 0.000000 (temperature 333.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290607 eV + + + +--------------------------------------- Ionic step 64 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78544 3.60861 3.77618 0.00052 0.00424 0.00010 + in kB 388.15649 370.02416 387.20689 0.05290 0.43461 0.01030 + external pressure = 381.80 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.76 kB + total pressure = 387.55 kB + Total+kin. 389.283 374.310 399.064 -2.046 -2.349 0.378 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + 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ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.369430 see above + kinetic energy EKIN = 0.078518 + kin. lattice EKIN_LAT= 0.000000 (temperature 303.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290912 eV + + + +--------------------------------------- Ionic step 65 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78675 3.59115 3.77882 -0.00019 0.00410 -0.00003 + in kB 388.29046 368.23392 387.47794 -0.01969 0.42053 -0.00328 + external pressure = 381.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.03 kB + total pressure = 386.37 kB + Total+kin. 389.521 370.799 398.776 -1.578 -2.353 0.148 + volume of 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-0.00011 + in kB 388.36047 366.84734 387.71392 -0.07613 0.39607 -0.01092 + external pressure = 380.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.63 kB + total pressure = 385.61 kB + Total+kin. 389.046 368.274 399.502 -0.817 -1.768 -0.485 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39332 2.48544 0.42135 0.041652 -1.215717 -0.215421 + 1.14725 1.12030 1.65102 -0.041652 1.215717 0.215421 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35925215 eV + + ML energy without entropy= -23.35925215 ML energy(sigma->0) = -23.35925215 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 804 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.359252 see above + kinetic energy EKIN = 0.065443 + kin. lattice EKIN_LAT= 0.000000 (temperature 253.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.293809 eV + + + +--------------------------------------- Ionic step 67 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78744 3.57005 3.78336 -0.00128 0.00336 -0.00015 + in kB 388.36153 366.07012 387.94318 -0.13138 0.34476 -0.01563 + external pressure = 380.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.37 kB + total pressure = 385.16 kB + Total+kin. 389.059 366.709 399.718 -0.367 -1.905 -0.721 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39125 2.48557 0.42599 0.070371 -1.238332 -0.183970 + 1.14789 1.11823 1.65863 -0.070371 1.238332 0.183970 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35699459 eV + + ML energy without entropy= -23.35699459 ML energy(sigma->0) = -23.35699459 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 816 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.356995 see above + kinetic energy EKIN = 0.061639 + kin. lattice EKIN_LAT= 0.000000 (temperature 238.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.295355 eV + + + +--------------------------------------- Ionic step 68 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78673 3.56771 3.78545 -0.00189 0.00258 -0.00017 + in kB 388.28918 365.83016 388.15709 -0.19379 0.26457 -0.01743 + external pressure = 380.76 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.11 kB + total pressure = 384.87 kB + Total+kin. 389.105 366.131 399.370 -0.171 -1.571 -0.132 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38909 2.48494 0.42973 0.103024 -1.245120 -0.140485 + 1.14881 1.11695 1.66647 -0.103024 1.245120 0.140485 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35657880 eV + + ML energy without entropy= -23.35657880 ML energy(sigma->0) = -23.35657880 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 828 0 + IONSTEP: cpu time 0.0005: real time 0.0011 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.356579 see above + kinetic energy EKIN = 0.061032 + kin. lattice EKIN_LAT= 0.000000 (temperature 236.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.295547 eV + + + +--------------------------------------- Ionic step 69 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78531 3.57151 3.78668 -0.00248 0.00171 -0.00015 + in kB 388.14338 366.22075 388.28410 -0.25405 0.17507 -0.01548 + external pressure = 380.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.28 kB + total pressure = 385.16 kB + Total+kin. 388.973 366.501 400.002 0.144 -0.854 -0.026 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38694 2.48359 0.43343 0.136213 -1.233733 -0.093983 + 1.14979 1.11671 1.67456 -0.136213 1.233733 0.093983 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35810004 eV + + ML energy without entropy= -23.35810004 ML energy(sigma->0) = -23.35810004 + + MLFF: cpu time 0.0032: real time 0.0035 + LOOP+: cpu time 0.0038: real time 0.0045 + RANDOM_SEED = 688344966 840 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358100 see above + kinetic energy EKIN = 0.062155 + kin. lattice EKIN_LAT= 0.000000 (temperature 240.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.295945 eV + + + +--------------------------------------- Ionic step 70 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78357 3.57837 3.78707 -0.00297 0.00093 -0.00010 + in kB 387.96492 366.92352 388.32389 -0.30435 0.09577 -0.01060 + external pressure = 381.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.24 kB + total pressure = 385.31 kB + Total+kin. 388.653 367.539 399.736 0.295 -1.120 -0.229 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38494 2.48155 0.43735 0.166000 -1.213105 -0.052408 + 1.15060 1.11668 1.68240 -0.166000 1.213105 0.052408 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36042120 eV + + ML energy without entropy= -23.36042120 ML energy(sigma->0) = -23.36042120 + + MLFF: cpu time 0.0031: real time 0.0038 + LOOP+: cpu time 0.0036: real time 0.0043 + RANDOM_SEED = 688344966 852 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360421 see above + kinetic energy EKIN = 0.058521 + kin. lattice EKIN_LAT= 0.000000 (temperature 226.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.301900 eV + + + +--------------------------------------- Ionic step 71 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78173 3.58834 3.78673 -0.00329 0.00033 -0.00004 + in kB 387.77657 367.94605 388.28920 -0.33772 0.03349 -0.00439 + external pressure = 381.34 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.80 kB + total pressure = 385.13 kB + Total+kin. 388.306 369.023 398.069 0.416 -1.208 -0.752 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38308 2.47888 0.44128 0.189228 -1.182412 -0.018851 + 1.15092 1.11699 1.68950 -0.189228 1.182412 0.018851 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36371842 eV + + ML energy without entropy= -23.36371842 ML energy(sigma->0) = -23.36371842 + + MLFF: cpu time 0.0033: real time 0.0035 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 864 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.363718 see above + kinetic energy EKIN = 0.054811 + kin. lattice EKIN_LAT= 0.000000 (temperature 212.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.308907 eV + + + +--------------------------------------- Ionic step 72 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77988 3.60143 3.78586 -0.00346 -0.00016 0.00002 + in kB 387.58685 369.28792 388.20012 -0.35442 -0.01674 0.00252 + external pressure = 381.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.73 kB + total pressure = 385.42 kB + Total+kin. 388.088 370.722 397.449 0.387 -0.598 -1.328 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38126 2.47599 0.44535 0.206259 -1.140728 0.009797 + 1.15069 1.11814 1.69627 -0.206259 1.140728 -0.009797 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36810961 eV + + ML energy without entropy= -23.36810961 ML energy(sigma->0) = -23.36810961 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 72( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0060: real time 0.0061 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.4774034E-01 (-0.3095573E+01) + number of electron 16.0000008 magnetization + augmentation part 8.4692325 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.07084206 + -Hartree energ DENC = -151.18132946 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61357330 + PAW double counting = 2759.43786343 -2777.87153079 + entropy T*S EENTRO = 0.02524206 + eigenvalues EBANDS = 111.19715447 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32894628 eV + + energy without entropy = -23.35418835 energy(sigma->0) = -23.33736030 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 72( 2) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2499089E-01 (-0.2498921E-01) + number of electron 16.0000008 magnetization + augmentation part 8.4692325 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.07084206 + -Hartree energ DENC = -151.18132946 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61357330 + PAW double counting = 2759.43786343 -2777.87153079 + entropy T*S EENTRO = 0.02528326 + eigenvalues EBANDS = 111.17212238 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35393718 eV + + energy without entropy = -23.37922044 energy(sigma->0) = -23.36236493 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 72( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.4050256E-03 (-0.4050269E-03) + number of electron 16.0000008 magnetization + augmentation part 8.4692325 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.07084206 + -Hartree energ DENC = -151.18132946 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61357330 + PAW double counting = 2759.43786343 -2777.87153079 + entropy T*S EENTRO = 0.02528388 + eigenvalues EBANDS = 111.17171674 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35434220 eV + + energy without entropy = -23.37962608 energy(sigma->0) = -23.36277016 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 72( 4) --------------------------------------- + + + EDDAV: cpu time 0.0029: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0040 + + eigenvalue-minimisations : 25 + total energy-change (2. order) :-0.7479679E-05 (-0.7479485E-05) + number of electron 16.0000017 magnetization + augmentation part 8.4642683 magnetization + + Broyden mixing: + rms(total) = 0.14862E+00 rms(broyden)= 0.13131E+00 + rms(prec ) = 0.26654E+00 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.07084206 + -Hartree energ DENC = -151.18132946 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61357330 + PAW double counting = 2759.43786343 -2777.87153079 + entropy T*S EENTRO = 0.02528389 + eigenvalues EBANDS = 111.17170925 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35434968 eV + + energy without entropy = -23.37963357 energy(sigma->0) = -23.36277764 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 72( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0039: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0074: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.2578095E-02 (-0.1242242E-02) + number of electron 16.0000017 magnetization + augmentation part 8.4669147 magnetization + + Broyden mixing: + rms(total) = 0.88616E-01 rms(broyden)= 0.87482E-01 + rms(prec ) = 0.21640E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4701 + 1.4701 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.07084206 + -Hartree energ DENC = -151.03420268 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59993636 + PAW double counting = 2759.33747566 -2777.75710682 + entropy T*S EENTRO = 0.02550812 + eigenvalues EBANDS = 111.02138087 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35692778 eV + + energy without entropy = -23.38243589 energy(sigma->0) = -23.36543048 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 72( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0068: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1611928E-01 (-0.1605554E-01) + number of electron 16.0000017 magnetization + augmentation part 8.4677699 magnetization + + Broyden mixing: + rms(total) = 0.17780E+00 rms(broyden)= 0.17725E+00 + rms(prec ) = 0.64466E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2902 + 2.4306 0.1497 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.07084206 + -Hartree energ DENC = -151.00290414 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59816768 + PAW double counting = 2758.66541776 -2777.09516452 + entropy T*S EENTRO = 0.02559450 + eigenvalues EBANDS = 110.98576096 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37304706 eV + + energy without entropy = -23.39864156 energy(sigma->0) = -23.38157856 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 72( 7) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0032: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0069: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.1383955E-01 (-0.1176937E-01) + number of electron 16.0000017 magnetization + augmentation part 8.4675313 magnetization + + Broyden mixing: + rms(total) = 0.13270E-01 rms(broyden)= 0.93870E-02 + rms(prec ) = 0.25860E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2638 + 2.5031 1.1406 0.1477 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.07084206 + -Hartree energ DENC = -150.94742621 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59833570 + PAW double counting = 2757.32960195 -2775.78368382 + entropy T*S EENTRO = 0.02571342 + eigenvalues EBANDS = 110.96817075 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35920751 eV + + energy without entropy = -23.38492092 energy(sigma->0) = -23.36777865 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 72( 8) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0043: real time 0.0043 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0081: real time 0.0082 + + eigenvalue-minimisations : 50 + total energy-change (2. order) : 0.2982216E-03 (-0.1782554E-03) + number of electron 16.0000017 magnetization + augmentation part 8.4674402 magnetization + + Broyden mixing: + rms(total) = 0.77897E-02 rms(broyden)= 0.77626E-02 + rms(prec ) = 0.26689E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2000 + 2.5157 1.5027 0.1474 0.6341 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.07084206 + -Hartree energ DENC = -150.95060196 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59874568 + PAW double counting = 2757.12399420 -2775.58161005 + entropy T*S EENTRO = 0.02573617 + eigenvalues EBANDS = 110.97474597 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35890929 eV + + energy without entropy = -23.38464546 energy(sigma->0) = -23.36748801 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 72( 9) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0014 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0026: real time 0.0026 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0057: real time 0.0059 + + eigenvalue-minimisations : 25 + total energy-change (2. order) : 0.2737045E-04 (-0.1384498E-04) + number of electron 16.0000017 magnetization + augmentation part 8.4674402 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy 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-------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -443.92652 -452.51048 -443.63375 -0.71922 -0.03421 0.00641 + Hartree 51.23288 48.39050 51.32740 -0.19297 -0.00901 0.00180 + E(xc) -82.81436 -82.85882 -82.81262 0.01115 0.00050 -0.00011 + Local 135.50696 145.12060 135.18521 0.82585 0.03880 -0.00758 + n-local -60.70300 -61.89527 -60.66399 -0.00082 0.00006 0.00003 + augment 70.68321 71.68376 70.64709 -0.00690 -0.00043 0.00017 + Kinetic 157.28603 158.98029 157.22833 -0.08276 -0.00407 0.00089 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.19647 3.84186 4.20892 -0.16568 -0.00835 0.00162 + in kB 430.30290 393.94189 431.58008 -16.98898 -0.85665 0.16572 + external pressure = 418.61 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.73 kB + total pressure = 422.34 kB + Total+kin. 430.804 395.376 440.829 -16.248 -1.438 -1.164 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.423E+01 0.230E+02 -.177E+00 0.488E+01 -.264E+02 0.232E+00 -.362E+00 0.198E+01 0.471E-02 0.369E-02 0.142E-01 -.519E-01 + 0.423E+01 -.230E+02 0.217E+00 -.488E+01 0.264E+02 -.232E+00 0.357E+00 -.199E+01 0.365E-01 0.369E-02 0.130E-01 -.430E-01 + ----------------------------------------------------------------------------------------------- + -.231E-02 -.139E-01 0.401E-01 -.888E-15 0.000E+00 -.749E-15 -.455E-02 -.135E-01 0.412E-01 0.738E-02 0.272E-01 -.949E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.38126 2.47599 0.44535 0.290464 -1.340291 0.007973 + 1.15069 1.11814 1.69627 -0.289947 1.340070 -0.021640 + ----------------------------------------------------------------------------------- + total drift: 0.000517 -0.000220 -0.013668 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.35888192 eV + + energy without entropy= -23.38462700 energy(sigma->0) = -23.36746361 + + d Force =-0.1881756E-01[-0.330E-01,-0.464E-02] d Energy =-0.1779645E-01-0.102E-02 + d Force =-0.3671213E+00[-0.607E+00,-0.128E+00] d Ewald =-0.3667254E+00-0.396E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0036: real time 0.0036 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0129: real time 0.0129 + RANDOM_SEED = 688344966 876 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358882 see above + kinetic energy EKIN = 0.057852 + kin. lattice EKIN_LAT= 0.000000 (temperature 223.78 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.301030 eV + + maximum distance moved by ions : 0.28E-02 + + + +--------------------------------------- Ionic step 73 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77809 3.61789 3.78452 -0.00345 -0.00057 0.00010 + in kB 387.40262 370.97574 388.06199 -0.35358 -0.05886 0.00999 + external pressure = 382.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.21 kB + total pressure = 386.36 kB + Total+kin. 387.766 373.456 397.855 0.367 -0.969 -1.462 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37978 2.47219 0.44971 0.216805 -1.085750 0.036304 + 1.15019 1.11966 1.70313 -0.216805 1.085750 -0.036304 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37376224 eV + + ML energy without entropy= -23.37376224 ML energy(sigma->0) = -23.37376224 + + MLFF: cpu time 0.0039: real time 0.0042 + LOOP+: cpu time 0.0789: real time 0.0820 + RANDOM_SEED = 688344966 888 0 + IONSTEP: cpu time 0.0005: real time 0.0007 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373762 see above + kinetic energy EKIN = 0.062892 + kin. lattice EKIN_LAT= 0.000000 (temperature 243.28 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.310870 eV + + + +--------------------------------------- Ionic step 74 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77663 3.63571 3.78273 -0.00328 -0.00102 0.00019 + in kB 387.25295 372.80384 387.87914 -0.33589 -0.10451 0.01945 + external pressure = 382.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.41 kB + total pressure = 387.06 kB + Total+kin. 387.382 376.049 397.739 0.016 -0.859 -0.999 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 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0.0037: real time 0.0041 + RANDOM_SEED = 688344966 900 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379972 see above + kinetic energy EKIN = 0.067220 + kin. lattice EKIN_LAT= 0.000000 (temperature 260.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.312752 eV + + + +--------------------------------------- Ionic step 75 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77513 3.65621 3.78051 -0.00301 -0.00134 0.00028 + in kB 387.09909 374.90529 387.65094 -0.30849 -0.13784 0.02841 + external pressure = 383.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.81 kB + total pressure = 388.03 kB + Total+kin. 387.147 379.595 397.339 -0.181 -0.722 -0.645 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37863 2.46280 0.45789 0.219131 -0.944218 0.098408 + 1.14923 1.12387 1.71714 -0.219131 0.944218 -0.098408 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38713863 eV + + ML energy without entropy= -23.38713863 ML energy(sigma->0) = -23.38713863 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 912 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387139 see above + kinetic energy EKIN = 0.072944 + kin. lattice EKIN_LAT= 0.000000 (temperature 282.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.314194 eV + + + +--------------------------------------- Ionic step 76 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77358 3.67674 3.77854 -0.00272 -0.00138 0.00032 + in kB 386.94062 377.01024 387.44897 -0.27875 -0.14170 0.03282 + external pressure = 383.80 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.21 kB + total pressure = 389.01 kB + Total+kin. 387.060 382.615 397.341 -0.053 -1.765 -1.051 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37803 2.45729 0.46302 0.218723 -0.858060 0.111707 + 1.14856 1.12659 1.72350 -0.218723 0.858060 -0.111707 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39443843 eV + + ML energy without entropy= -23.39443843 ML energy(sigma->0) = -23.39443843 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 924 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394438 see above + kinetic energy EKIN = 0.081618 + kin. lattice EKIN_LAT= 0.000000 (temperature 315.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.312820 eV + + + +--------------------------------------- Ionic step 77 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77226 3.69848 3.77632 -0.00231 -0.00138 0.00036 + in kB 386.80489 379.23993 387.22119 -0.23715 -0.14101 0.03687 + external pressure = 384.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.99 kB + total pressure = 390.41 kB + Total+kin. 386.984 386.829 397.416 -0.413 -1.426 -1.256 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37763 2.45108 0.46814 0.212251 -0.755445 0.126685 + 1.14754 1.13014 1.73002 -0.212251 0.755445 -0.126685 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40228133 eV + + ML energy without entropy= -23.40228133 ML energy(sigma->0) = -23.40228133 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 936 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402281 see above + kinetic energy EKIN = 0.095117 + kin. lattice EKIN_LAT= 0.000000 (temperature 367.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.307164 eV + + + +--------------------------------------- Ionic step 78 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77114 3.71926 3.77413 -0.00187 -0.00129 0.00039 + in kB 386.69046 381.37016 386.99712 -0.19136 -0.13196 0.03962 + external pressure = 385.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.06 kB + total pressure = 392.08 kB + Total+kin. 386.761 390.428 399.055 -0.890 -1.384 -0.312 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37796 2.44450 0.47386 0.202498 -0.641481 0.140041 + 1.14693 1.13435 1.73698 -0.202498 0.641481 -0.140041 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40984633 eV + + ML energy without entropy= -23.40984633 ML energy(sigma->0) = -23.40984633 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 948 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.409846 see above + kinetic energy EKIN = 0.112222 + kin. lattice EKIN_LAT= 0.000000 (temperature 434.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.297624 eV + + + +--------------------------------------- Ionic step 79 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77040 3.73885 3.77181 -0.00136 -0.00114 0.00041 + in kB 386.61436 383.37951 386.75872 -0.13945 -0.11729 0.04153 + external pressure = 385.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.33 kB + total pressure = 393.91 kB + Total+kin. 386.845 395.462 399.436 -1.350 -1.728 -0.965 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37830 2.43673 0.47957 0.186249 -0.510319 0.156858 + 1.14573 1.13895 1.74425 -0.186249 0.510319 -0.156858 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41703494 eV + + ML energy without entropy= -23.41703494 ML energy(sigma->0) = -23.41703494 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 960 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.417035 see above + kinetic energy EKIN = 0.127740 + kin. lattice EKIN_LAT= 0.000000 (temperature 494.12 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.289295 eV + + + +--------------------------------------- Ionic step 80 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77023 3.75549 3.76991 -0.00082 -0.00086 0.00037 + in kB 386.59700 385.08551 386.56384 -0.08445 -0.08824 0.03834 + external pressure = 386.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.19 kB + total pressure = 395.27 kB + Total+kin. 387.162 400.007 398.635 -2.454 -1.720 -1.202 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37899 2.42842 0.48548 0.159505 -0.362092 0.166616 + 1.14390 1.14455 1.75106 -0.159505 0.362092 -0.166616 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42339704 eV + + ML energy without entropy= -23.42339704 ML energy(sigma->0) = -23.42339704 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 972 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.423397 see above + kinetic energy EKIN = 0.135176 + kin. lattice EKIN_LAT= 0.000000 (temperature 522.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.288221 eV + + + +--------------------------------------- Ionic step 81 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77051 3.76650 3.76826 -0.00039 -0.00055 0.00033 + in kB 386.62527 386.21477 386.39459 -0.03972 -0.05605 0.03367 + external pressure = 386.41 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.31 kB + total pressure = 395.72 kB + Total+kin. 387.425 401.664 398.072 -2.717 -1.934 -1.601 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37973 2.41968 0.49108 0.128148 -0.212497 0.180470 + 1.14170 1.14982 1.75795 -0.128148 0.212497 -0.180470 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42762105 eV + + ML energy without entropy= -23.42762105 ML energy(sigma->0) = -23.42762105 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 984 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.427621 see above + kinetic energy EKIN = 0.147360 + kin. lattice EKIN_LAT= 0.000000 (temperature 570.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.280261 eV + + + +--------------------------------------- Ionic step 82 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77104 3.77189 3.76724 -0.00007 -0.00014 0.00026 + in kB 386.68022 386.76745 386.28986 -0.00735 -0.01485 0.02636 + external pressure = 386.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.87 kB + total pressure = 397.45 kB + Total+kin. 387.553 404.243 400.563 -3.079 -2.862 -1.617 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38060 2.41035 0.49753 0.094623 -0.053332 0.190500 + 1.13944 1.15537 1.76533 -0.094623 0.053332 -0.190500 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42977490 eV + + ML energy without entropy= -23.42977490 ML energy(sigma->0) = -23.42977490 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 996 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.429775 see above + kinetic energy EKIN = 0.153469 + kin. lattice EKIN_LAT= 0.000000 (temperature 593.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.276306 eV + + + +--------------------------------------- Ionic step 83 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77200 3.77102 3.76659 0.00007 0.00028 0.00015 + in kB 386.77809 386.67802 386.22413 0.00712 0.02901 0.01489 + external pressure = 386.56 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.13 kB + total pressure = 396.69 kB + Total+kin. 388.152 402.360 399.570 -4.043 -2.246 -1.463 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38212 2.40153 0.50362 0.050143 0.097583 0.203239 + 1.13680 1.16064 1.77261 -0.050143 -0.097583 -0.203239 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42952924 eV + + ML energy without entropy= -23.42952924 ML energy(sigma->0) = -23.42952924 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1008 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.429529 see above + kinetic energy EKIN = 0.151637 + kin. lattice EKIN_LAT= 0.000000 (temperature 586.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.277892 eV + + + +--------------------------------------- Ionic step 84 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77295 3.76397 3.76665 0.00003 0.00077 0.00003 + in kB 386.87629 385.95541 386.23025 0.00357 0.07923 0.00298 + external pressure = 386.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.61 kB + total pressure = 396.96 kB + Total+kin. 387.959 402.967 399.968 -3.951 -2.878 -0.780 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38375 2.39226 0.50995 0.009637 0.254049 0.212861 + 1.13465 1.16600 1.77985 -0.009637 -0.254049 -0.212861 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42688150 eV + + ML energy without entropy= -23.42688150 ML energy(sigma->0) = -23.42688150 + + MLFF: cpu time 0.0031: real time 0.0038 + LOOP+: cpu time 0.0036: real time 0.0043 + RANDOM_SEED = 688344966 1020 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.426882 see above + kinetic energy EKIN = 0.155403 + kin. lattice EKIN_LAT= 0.000000 (temperature 601.12 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.271478 eV + + + +--------------------------------------- Ionic step 85 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77398 3.75057 3.76762 -0.00019 0.00127 -0.00010 + in kB 386.98151 384.58111 386.32904 -0.01959 0.13036 -0.01013 + external pressure = 385.96 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.65 kB + total pressure = 396.61 kB + Total+kin. 388.173 401.427 400.227 -4.170 -2.915 -0.763 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38540 2.38324 0.51664 -0.032658 0.410880 0.216081 + 1.13235 1.17168 1.78685 0.032658 -0.410880 -0.216081 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42188253 eV + + ML energy without entropy= -23.42188253 ML energy(sigma->0) = -23.42188253 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1032 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.421883 see above + kinetic energy EKIN = 0.154048 + kin. lattice EKIN_LAT= 0.000000 (temperature 595.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.267834 eV + + + +--------------------------------------- Ionic step 86 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77483 3.73215 3.76934 -0.00064 0.00171 -0.00023 + in kB 387.06863 382.69196 386.50574 -0.06512 0.17559 -0.02405 + external pressure = 385.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.43 kB + total pressure = 395.86 kB + Total+kin. 388.513 397.789 401.268 -4.511 -3.600 -0.280 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38745 2.37461 0.52379 -0.079656 0.558220 0.213668 + 1.12999 1.17690 1.79380 0.079656 -0.558220 -0.213668 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41496678 eV + + ML energy without entropy= -23.41496678 ML energy(sigma->0) = -23.41496678 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1044 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.414967 see above + kinetic energy EKIN = 0.149662 + kin. lattice EKIN_LAT= 0.000000 (temperature 578.91 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.265305 eV + + + +--------------------------------------- Ionic step 87 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77536 3.70858 3.77186 -0.00131 0.00207 -0.00036 + in kB 387.12322 380.27554 386.76423 -0.13426 0.21226 -0.03680 + external pressure = 384.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.04 kB + total pressure = 394.76 kB + Total+kin. 388.795 394.822 400.656 -4.777 -3.944 -0.266 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38955 2.36616 0.53103 -0.129920 0.702327 0.204711 + 1.12738 1.18207 1.80022 0.129920 -0.702327 -0.204711 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40606324 eV + + ML energy without entropy= -23.40606324 ML energy(sigma->0) = -23.40606324 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1056 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406063 see above + kinetic energy EKIN = 0.138748 + kin. lattice EKIN_LAT= 0.000000 (temperature 536.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.267315 eV + + + +--------------------------------------- Ionic step 88 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77524 3.68310 3.77475 -0.00218 0.00229 -0.00046 + in kB 387.11104 377.66252 387.06020 -0.22337 0.23511 -0.04709 + external pressure = 383.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.97 kB + total pressure = 392.91 kB + Total+kin. 388.965 389.087 400.692 -4.428 -3.589 -0.585 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39151 2.35875 0.53839 -0.181973 0.829794 0.191446 + 1.12444 1.18676 1.80636 0.181973 -0.829794 -0.191446 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39626507 eV + + ML energy without entropy= -23.39626507 ML energy(sigma->0) = -23.39626507 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1068 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396265 see above + kinetic energy EKIN = 0.123475 + kin. lattice EKIN_LAT= 0.000000 (temperature 477.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.272790 eV + + + +--------------------------------------- Ionic step 89 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77460 3.65695 3.77744 -0.00316 0.00248 -0.00054 + in kB 387.04497 374.98167 387.33638 -0.32391 0.25465 -0.05556 + external pressure = 383.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.94 kB + total pressure = 391.06 kB + Total+kin. 388.740 384.108 400.330 -3.803 -3.121 -0.849 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39329 2.35200 0.54542 -0.231167 0.942199 0.182216 + 1.12156 1.19075 1.81254 0.231167 -0.942199 -0.182216 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38594345 eV + + ML energy without entropy= -23.38594345 ML energy(sigma->0) = -23.38594345 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 89( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0061 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1134784E+00 (-0.1863084E+02) + number of electron 16.0000017 magnetization + augmentation part 8.4674070 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.48217823 + -Hartree energ DENC = -151.43644027 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65118282 + PAW double counting = 2757.03666561 -2775.49501557 + entropy T*S EENTRO = 0.02358224 + eigenvalues EBANDS = 111.93584977 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.24543086 eV + + energy without entropy = -23.26901310 energy(sigma->0) = -23.25329161 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 89( 2) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1186832E+00 (-0.1186705E+00) + number of electron 16.0000017 magnetization + augmentation part 8.4674070 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.48217823 + -Hartree energ DENC = -151.43644027 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65118282 + PAW double counting = 2757.03666561 -2775.49501557 + entropy T*S EENTRO = 0.02364017 + eigenvalues EBANDS = 111.81710864 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.36411406 eV + + energy without entropy = -23.38775423 energy(sigma->0) = -23.37199412 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 89( 3) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0034 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1244139E-02 (-0.1244139E-02) + number of electron 16.0000017 magnetization + augmentation part 8.4674070 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.48217823 + -Hartree energ DENC = -151.43644027 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65118282 + PAW double counting = 2757.03666561 -2775.49501557 + entropy T*S EENTRO = 0.02363990 + eigenvalues EBANDS = 111.81586477 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.36535820 eV + + energy without entropy = -23.38899810 energy(sigma->0) = -23.37323817 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 89( 4) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0045: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.2503796E-04 (-0.2503711E-04) + number of electron 15.9999994 magnetization + augmentation part 8.4580104 magnetization + + Broyden mixing: + rms(total) = 0.35388E+00 rms(broyden)= 0.31887E+00 + rms(prec ) = 0.65576E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + 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0.360E-01 -.293E-02 0.163E-02 0.106E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.39933 2.33336 0.58754 -0.613983 1.447773 0.048055 + 1.10833 1.19583 1.84022 0.613315 -1.453337 -0.039755 + ----------------------------------------------------------------------------------- + total drift: -0.000668 -0.005565 0.008300 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.34267663 eV + + energy without entropy= -23.36810934 energy(sigma->0) = -23.35115420 + + d Force = 0.1789115E-02[ 0.176E-02, 0.182E-02] d Energy = 0.1768778E-02 0.203E-04 + d Force = 0.3471458E-01[ 0.333E-01, 0.361E-01] d Ewald = 0.3471443E-01 0.154E-06 + + 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-0.466652 1.225594 0.001430 + 1.10829 1.19293 1.84420 0.466652 -1.225594 -0.001430 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35099231 eV + + ML energy without entropy= -23.35099231 ML energy(sigma->0) = -23.35099231 + + MLFF: cpu time 0.0035: real time 0.0038 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0883: real time 0.0913 + + +--------------------------------------- Iteration 96( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0030: real 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-------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -445.24675 -450.96619 -443.99817 -1.33474 -0.20446 0.08916 + Hartree 50.76279 48.96949 51.14728 -0.35771 -0.05515 0.02500 + E(xc) -82.81584 -82.85653 -82.80632 0.02067 0.00319 -0.00147 + Local 137.09227 143.22006 135.77214 1.53152 0.23554 -0.10521 + n-local -60.87964 -61.82039 -60.67800 -0.00109 -0.00004 0.00028 + augment 70.79494 71.59351 70.61562 -0.01188 -0.00233 0.00175 + Kinetic 157.51882 158.71004 157.26063 -0.15263 -0.02433 0.01209 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.15785 3.78125 4.24443 -0.30587 -0.04758 0.02159 + in kB 426.34308 387.72701 435.22079 -31.36339 -4.87902 2.21388 + external pressure = 416.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.10 kB + total pressure = 420.53 kB + Total+kin. 426.366 391.950 443.271 -31.670 -4.225 2.235 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.882E+01 -.205E+02 0.134E+01 -.102E+02 0.235E+02 -.155E+01 0.749E+00 -.179E+01 0.124E+00 -.871E-03 0.189E-02 -.372E-02 + -.882E+01 0.205E+02 -.135E+01 0.102E+02 -.235E+02 0.155E+01 -.748E+00 0.179E+01 -.105E+00 -.787E-03 0.310E-02 -.562E-02 + ----------------------------------------------------------------------------------------------- + 0.128E-02 -.182E-02 -.680E-02 -.178E-14 0.000E+00 0.444E-15 0.867E-03 -.417E-02 0.194E-01 -.166E-02 0.499E-02 -.934E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.39964 2.33900 0.60739 -0.587347 1.183031 -0.089944 + 1.10900 1.18462 1.85120 0.587839 -1.184035 0.093185 + ----------------------------------------------------------------------------------- + total drift: 0.000492 -0.001005 0.003241 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.36453123 eV + + energy without entropy= -23.38959579 energy(sigma->0) = -23.37288608 + + d Force = 0.9214983E-02[ 0.877E-02, 0.966E-02] d Energy = 0.9166574E-02 0.484E-04 + d Force = 0.1816965E+00[ 0.174E+00, 0.190E+00] d Ewald = 0.1816997E+00-0.319E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0034: real time 0.0034 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0515: real time 0.0519 + RANDOM_SEED = 688344966 1188 0 + IONSTEP: cpu time 0.0000: real time 0.0000 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.364531 see above + kinetic energy EKIN = 0.064537 + kin. lattice EKIN_LAT= 0.000000 (temperature 249.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.299994 eV + + maximum distance moved by ions : 0.29E-02 + + + +--------------------------------------- Ionic step 99 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02000 3.91754 4.04484 -0.00611 -0.00137 0.00057 + in kB 412.20801 401.70151 414.75559 -0.62691 -0.14096 0.05799 + external pressure = 409.56 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.76 kB + total pressure = 414.31 kB + Total+kin. 412.364 407.387 423.188 -1.547 -0.006 0.279 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39931 2.34215 0.61395 -0.447354 0.989355 -0.102776 + 1.10998 1.17930 1.85492 0.447354 -0.989355 0.102776 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37476262 eV + + ML energy without entropy= -23.37476262 ML energy(sigma->0) = -23.37476262 + + MLFF: cpu time 0.0035: real time 0.0038 + LOOP+: cpu time 0.0978: real time 0.1012 + RANDOM_SEED = 688344966 1200 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374763 see above + kinetic energy EKIN = 0.074006 + kin. lattice EKIN_LAT= 0.000000 (temperature 286.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.300757 eV + + + +--------------------------------------- Ionic step 100 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02021 3.94175 4.04144 -0.00518 -0.00168 0.00076 + in kB 412.22950 404.18467 414.40638 -0.53126 -0.17256 0.07766 + external pressure = 410.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.40 kB + total pressure = 415.67 kB + Total+kin. 412.630 410.979 423.402 -1.967 1.187 0.709 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39909 2.34625 0.62088 -0.426840 0.883144 -0.141226 + 1.11160 1.17391 1.85848 0.426840 -0.883144 0.141226 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38403793 eV + + ML energy without entropy= -23.38403793 ML energy(sigma->0) = -23.38403793 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 1212 0 + IONSTEP: cpu time 0.0008: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384038 see above + kinetic energy EKIN = 0.082687 + kin. lattice EKIN_LAT= 0.000000 (temperature 319.84 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.301351 eV + + + +--------------------------------------- Ionic step 101 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02066 3.96667 4.03766 -0.00416 -0.00181 0.00091 + in kB 412.27558 406.73939 414.01880 -0.42675 -0.18527 0.09362 + external pressure = 411.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.95 kB + total pressure = 416.96 kB + Total+kin. 412.745 416.124 422.017 -2.401 1.341 0.421 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39855 2.35110 0.62739 -0.401867 0.757573 -0.177060 + 1.11330 1.16761 1.86186 0.401867 -0.757573 0.177060 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39361756 eV + + ML energy without entropy= -23.39361756 ML energy(sigma->0) = -23.39361756 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 1224 0 + IONSTEP: cpu time 0.0005: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393618 see above + kinetic energy EKIN = 0.091121 + kin. lattice EKIN_LAT= 0.000000 (temperature 352.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.302496 eV + + + +--------------------------------------- Ionic step 102 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02185 3.98885 4.03399 -0.00313 -0.00174 0.00100 + in kB 412.39818 409.01458 413.64225 -0.32085 -0.17866 0.10266 + external pressure = 411.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.53 kB + total pressure = 418.21 kB + Total+kin. 413.050 419.582 422.010 -2.942 1.079 -0.100 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39733 2.35631 0.63386 -0.368967 0.623535 -0.207630 + 1.11501 1.16098 1.86567 0.368967 -0.623535 0.207630 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40241590 eV + + ML energy without entropy= -23.40241590 ML energy(sigma->0) = -23.40241590 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 1236 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402416 see above + kinetic energy EKIN = 0.098080 + kin. lattice EKIN_LAT= 0.000000 (temperature 379.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.304336 eV + + + +--------------------------------------- Ionic step 103 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02367 4.00786 4.03045 -0.00212 -0.00152 0.00103 + in kB 412.58497 410.96320 413.28004 -0.21783 -0.15558 0.10517 + external pressure = 412.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.90 kB + total pressure = 419.18 kB + Total+kin. 413.573 423.317 420.652 -3.710 0.832 -0.220 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39575 2.36178 0.63991 -0.327984 0.478463 -0.235642 + 1.11705 1.15367 1.86929 0.327984 -0.478463 0.235642 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41017588 eV + + ML energy without entropy= -23.41017588 ML energy(sigma->0) = -23.41017588 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1248 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410176 see above + kinetic energy EKIN = 0.103445 + kin. lattice EKIN_LAT= 0.000000 (temperature 400.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.306731 eV + + + +--------------------------------------- Ionic step 104 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02523 4.02214 4.02774 -0.00129 -0.00113 0.00099 + in kB 412.74415 412.42743 413.00140 -0.13205 -0.11571 0.10195 + external pressure = 412.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.26 kB + total pressure = 419.98 kB + Total+kin. 413.576 425.723 420.643 -3.454 -0.393 0.070 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39436 2.36706 0.64576 -0.290412 0.328749 -0.255061 + 1.11896 1.14581 1.87345 0.290412 -0.328749 0.255061 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41608780 eV + + ML energy without entropy= -23.41608780 ML energy(sigma->0) = -23.41608780 + + MLFF: cpu time 0.0037: real time 0.0039 + LOOP+: cpu time 0.0042: real time 0.0044 + RANDOM_SEED = 688344966 1260 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.416088 see above + kinetic energy EKIN = 0.110613 + kin. lattice EKIN_LAT= 0.000000 (temperature 427.87 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.305475 eV + + + +--------------------------------------- Ionic step 105 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02719 4.03152 4.02543 -0.00056 -0.00062 0.00092 + in kB 412.94546 413.38945 412.76476 -0.05716 -0.06325 0.09395 + external pressure = 413.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.88 kB + total pressure = 420.92 kB + Total+kin. 414.020 428.614 420.112 -4.101 -0.108 0.100 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39279 2.37293 0.65148 -0.247629 0.167356 -0.273633 + 1.12115 1.13756 1.87756 0.247629 -0.167356 0.273633 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42017559 eV + + ML energy without entropy= -23.42017559 ML energy(sigma->0) = -23.42017559 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1272 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.420176 see above + kinetic energy EKIN = 0.119528 + kin. lattice EKIN_LAT= 0.000000 (temperature 462.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.300647 eV + + + +--------------------------------------- Ionic step 106 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02947 4.03471 4.02385 -0.00000 -0.00000 0.00079 + in kB 413.17920 413.71648 412.60292 -0.00026 -0.00038 0.08069 + external pressure = 413.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.47 kB + total pressure = 421.63 kB + Total+kin. 414.438 429.874 420.589 -4.503 -0.450 0.014 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.39097 2.37896 0.65729 -0.200829 0.000944 -0.289096 + 1.12342 1.12904 1.88203 0.200829 -0.000944 0.289096 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42193912 eV + + ML energy without entropy= -23.42193912 ML energy(sigma->0) = -23.42193912 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1284 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.421939 see above + kinetic energy EKIN = 0.126119 + kin. lattice EKIN_LAT= 0.000000 (temperature 487.85 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.295820 eV + + + +--------------------------------------- Ionic step 107 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03179 4.03134 4.02289 0.00035 0.00069 0.00064 + in kB 413.41735 413.37069 412.50501 0.03568 0.07032 0.06570 + external pressure = 413.10 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.78 kB + total pressure = 421.88 kB + Total+kin. 414.571 429.646 421.425 -4.256 -0.281 -0.283 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38902 2.38515 0.66341 -0.155702 -0.166568 -0.304461 + 1.12542 1.12059 1.88679 0.155702 0.166568 0.304461 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42102990 eV + + ML energy without entropy= -23.42102990 ML energy(sigma->0) = -23.42102990 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1296 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.421030 see above + kinetic energy EKIN = 0.132710 + kin. lattice EKIN_LAT= 0.000000 (temperature 513.34 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.288320 eV + + + +--------------------------------------- Ionic step 108 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03429 4.02102 4.02314 0.00049 0.00143 0.00045 + in kB 413.67316 412.31324 412.53050 0.05037 0.14639 0.04653 + external pressure = 412.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.38 kB + total pressure = 422.21 kB + Total+kin. 414.941 429.389 422.313 -4.469 -1.366 -0.387 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38683 2.39128 0.66948 -0.108453 -0.337247 -0.312169 + 1.12735 1.11179 1.89218 0.108453 0.337247 0.312169 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41760102 eV + + ML energy without entropy= -23.41760102 ML energy(sigma->0) = -23.41760102 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1308 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.417601 see above + kinetic energy EKIN = 0.130586 + kin. lattice EKIN_LAT= 0.000000 (temperature 505.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.287015 eV + + + +--------------------------------------- Ionic step 109 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03669 4.00558 4.02431 0.00041 0.00211 0.00025 + in kB 413.91916 410.72983 412.65016 0.04160 0.21598 0.02611 + external pressure = 412.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.50 kB + total pressure = 420.94 kB + Total+kin. 415.183 425.059 422.569 -4.142 -1.951 0.019 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38480 2.39671 0.67537 -0.061207 -0.492509 -0.314364 + 1.12944 1.10360 1.89786 0.061207 0.492509 0.314364 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41223516 eV + + ML energy without entropy= -23.41223516 ML energy(sigma->0) = -23.41223516 + + MLFF: cpu time 0.0032: real time 0.0039 + LOOP+: cpu time 0.0037: real time 0.0043 + RANDOM_SEED = 688344966 1320 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.412235 see above + kinetic energy EKIN = 0.122476 + kin. lattice EKIN_LAT= 0.000000 (temperature 473.76 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.289759 eV + + + +--------------------------------------- Ionic step 110 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03902 3.98479 4.02601 0.00016 0.00279 0.00008 + in kB 414.15813 408.59807 412.82431 0.01633 0.28570 0.00772 + external pressure = 411.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.25 kB + total pressure = 420.11 kB + Total+kin. 415.223 422.319 422.790 -3.632 -1.453 -0.490 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38267 2.40228 0.68126 -0.018289 -0.644870 -0.316453 + 1.13107 1.09576 1.90355 0.018289 0.644870 0.316453 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40469183 eV + + ML energy without entropy= -23.40469183 ML energy(sigma->0) = -23.40469183 + + MLFF: cpu time 0.0032: real time 0.0036 + LOOP+: cpu time 0.0037: real time 0.0041 + RANDOM_SEED = 688344966 1332 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.404692 see above + kinetic energy EKIN = 0.110360 + kin. lattice EKIN_LAT= 0.000000 (temperature 426.89 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.294332 eV + + + +--------------------------------------- Ionic step 111 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04109 3.96152 4.02817 -0.00024 0.00337 -0.00009 + in kB 414.37122 406.21215 413.04585 -0.02442 0.34592 -0.00931 + external pressure = 411.21 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.88 kB + total pressure = 418.09 kB + Total+kin. 415.320 417.038 421.906 -3.199 -1.004 -0.004 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.38087 2.40746 0.68670 0.022526 -0.780318 -0.315496 + 1.13285 1.08897 1.90904 -0.022526 0.780318 0.315496 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39616926 eV + + ML energy without entropy= -23.39616926 ML energy(sigma->0) = -23.39616926 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1344 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396169 see above + kinetic energy EKIN = 0.095851 + kin. lattice EKIN_LAT= 0.000000 (temperature 370.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.300318 eV + + + +--------------------------------------- Ionic step 112 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04290 3.93691 4.03074 -0.00072 0.00385 -0.00023 + in kB 414.55635 403.68799 413.30923 -0.07364 0.39462 -0.02331 + external pressure = 410.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.26 kB + total pressure = 416.78 kB + Total+kin. 415.337 412.308 422.689 -2.650 -0.842 0.661 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37964 2.41227 0.69212 0.058572 -0.901053 -0.310595 + 1.13478 1.08306 1.91486 -0.058572 0.901053 0.310595 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38715112 eV + + ML energy without entropy= -23.38715112 ML energy(sigma->0) = -23.38715112 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1356 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387151 see above + kinetic energy EKIN = 0.086934 + kin. lattice EKIN_LAT= 0.000000 (temperature 336.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.300217 eV + + + +--------------------------------------- Ionic step 113 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04417 3.91488 4.03308 -0.00126 0.00420 -0.00035 + in kB 414.68665 401.42958 413.54932 -0.12932 0.43040 -0.03558 + external pressure = 409.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.70 kB + total pressure = 415.59 kB + Total+kin. 415.360 406.990 424.424 -2.053 -1.319 0.290 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37827 2.41570 0.69796 0.092671 -0.996287 -0.305476 + 1.13641 1.07798 1.92112 -0.092671 0.996287 0.305476 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37899189 eV + + ML energy without entropy= -23.37899189 ML energy(sigma->0) = -23.37899189 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1368 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378992 see above + kinetic energy EKIN = 0.080212 + kin. lattice EKIN_LAT= 0.000000 (temperature 310.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.298779 eV + + + +--------------------------------------- Ionic step 114 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04485 3.89542 4.03555 -0.00188 0.00438 -0.00045 + in kB 414.75669 399.43434 413.80220 -0.19244 0.44932 -0.04655 + external pressure = 409.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.31 kB + total pressure = 414.64 kB + Total+kin. 415.468 403.105 425.337 -1.720 -1.361 -0.193 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37655 2.41839 0.70375 0.127555 -1.073008 -0.295443 + 1.13777 1.07380 1.92777 -0.127555 1.073008 0.295443 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37179775 eV + + ML energy without entropy= -23.37179775 ML energy(sigma->0) = -23.37179775 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1380 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371798 see above + kinetic energy EKIN = 0.074275 + kin. lattice EKIN_LAT= 0.000000 (temperature 287.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.297522 eV + + + +--------------------------------------- Ionic step 115 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04541 3.87774 4.03833 -0.00239 0.00438 -0.00050 + in kB 414.81329 397.62129 414.08740 -0.24477 0.44887 -0.05145 + external pressure = 408.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.88 kB + total pressure = 413.72 kB + Total+kin. 415.231 400.299 425.637 -1.096 -1.560 -0.629 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37500 2.42057 0.70917 0.152410 -1.137801 -0.277809 + 1.13841 1.07015 1.93472 -0.152410 1.137801 0.277809 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36548947 eV + + ML energy without entropy= -23.36548947 ML energy(sigma->0) = -23.36548947 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1392 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365489 see above + kinetic energy EKIN = 0.068956 + kin. lattice EKIN_LAT= 0.000000 (temperature 266.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.296534 eV + + + +--------------------------------------- Ionic step 116 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04567 3.86413 4.04120 -0.00280 0.00414 -0.00050 + in kB 414.84086 396.22551 414.38158 -0.28712 0.42415 -0.05167 + external pressure = 408.48 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.60 kB + total pressure = 413.08 kB + Total+kin. 415.238 397.662 426.333 -0.670 -1.358 -1.272 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37337 2.42212 0.71428 0.171062 -1.184945 -0.251733 + 1.13843 1.06746 1.94211 -0.171062 1.184945 0.251733 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36089229 eV + + ML energy without entropy= -23.36089229 ML energy(sigma->0) = -23.36089229 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1404 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360892 see above + kinetic energy EKIN = 0.063570 + kin. lattice EKIN_LAT= 0.000000 (temperature 245.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.297323 eV + + + +--------------------------------------- Ionic step 117 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04566 3.85461 4.04390 -0.00314 0.00370 -0.00047 + in kB 414.83969 395.24888 414.65934 -0.32160 0.37929 -0.04847 + external pressure = 408.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.13 kB + total pressure = 412.38 kB + Total+kin. 415.321 395.900 425.929 -0.479 -0.912 -1.701 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.37162 2.42317 0.71884 0.186047 -1.216644 -0.219089 + 1.13800 1.06564 1.94954 -0.186047 1.216644 0.219089 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35789592 eV + + ML energy without entropy= -23.35789592 ML energy(sigma->0) = -23.35789592 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 117( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1411942E+00 (-0.1847971E+02) + number of electron 15.9999993 magnetization + augmentation part 8.4681984 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.04637175 + -Hartree energ DENC = -151.72797218 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65462336 + PAW double counting = 2758.02284740 -2776.47174713 + entropy T*S EENTRO = 0.02579293 + eigenvalues EBANDS = 111.79856746 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.22333714 eV + + energy without entropy = -23.24913007 energy(sigma->0) = -23.23193479 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 117( 2) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1197085E+00 (-0.1196987E+00) + number of electron 15.9999993 magnetization + augmentation part 8.4681984 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.04637175 + -Hartree energ DENC = -151.72797218 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65462336 + PAW double counting = 2758.02284740 -2776.47174713 + entropy T*S EENTRO = 0.02580474 + eigenvalues EBANDS = 111.67884711 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34304569 eV + + energy without entropy = -23.36885043 energy(sigma->0) = -23.35164727 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 117( 3) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1392154E-02 (-0.1392152E-02) + number of electron 15.9999993 magnetization + augmentation part 8.4681984 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.04637175 + -Hartree energ DENC = -151.72797218 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65462336 + PAW double counting = 2758.02284740 -2776.47174713 + entropy T*S EENTRO = 0.02580476 + eigenvalues EBANDS = 111.67745493 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34443784 eV + + energy without entropy = -23.37024260 energy(sigma->0) = -23.35303943 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 117( 4) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0043: real time 0.0045 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.2791905E-04 (-0.2791951E-04) + number of electron 15.9999996 magnetization + augmentation part 8.4542813 magnetization + + Broyden mixing: + rms(total) = 0.35485E+00 rms(broyden)= 0.32000E+00 + rms(prec ) = 0.65924E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1340.04637175 + -Hartree energ DENC = -151.72797218 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65462336 + PAW double counting = 2758.02284740 -2776.47174713 + entropy T*S EENTRO = 0.02580476 + eigenvalues EBANDS = 111.67742701 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + 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415.32432 -0.35905 0.23277 -0.03234 + external pressure = 408.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.01 kB + total pressure = 412.48 kB + Total+kin. 415.082 395.160 427.205 -0.290 -0.219 -0.681 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36958 2.42305 0.72695 0.205007 -1.229123 -0.133266 + 1.13763 1.06448 1.96521 -0.205007 1.229123 0.133266 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35758565 eV + + ML energy without entropy= -23.35758565 ML energy(sigma->0) = -23.35758565 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 1440 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.357586 see above + kinetic energy EKIN = 0.060174 + kin. lattice EKIN_LAT= 0.000000 (temperature 232.76 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.297411 eV + + + +--------------------------------------- Ionic step 120 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04595 3.86122 4.05101 -0.00358 0.00144 -0.00022 + in kB 414.86862 395.92737 415.38784 -0.36751 0.14722 -0.02209 + external pressure = 408.73 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.27 kB + total pressure = 412.99 kB + Total+kin. 414.993 396.377 427.613 -0.189 0.551 -0.658 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36867 2.42164 0.73096 0.214571 -1.202266 -0.086331 + 1.13756 1.06550 1.97336 -0.214571 1.202266 0.086331 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36082223 eV + + ML energy without entropy= -23.36082223 ML energy(sigma->0) = -23.36082223 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1452 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360822 see above + kinetic energy EKIN = 0.062642 + kin. lattice EKIN_LAT= 0.000000 (temperature 242.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.298180 eV + + + +--------------------------------------- Ionic step 121 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04435 3.87245 4.05085 -0.00365 0.00059 -0.00010 + in kB 414.70494 397.07833 415.37171 -0.37388 0.06090 -0.01006 + external pressure = 409.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.32 kB + total pressure = 413.37 kB + Total+kin. 414.930 398.029 427.154 -0.027 0.382 -0.963 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36746 2.41946 0.73470 0.225736 -1.163900 -0.036974 + 1.13732 1.06678 1.98145 -0.225736 1.163900 0.036974 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36497370 eV + + ML energy without entropy= -23.36497370 ML energy(sigma->0) = -23.36497370 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1464 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.364974 see above + kinetic energy EKIN = 0.067230 + kin. lattice EKIN_LAT= 0.000000 (temperature 260.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.297744 eV + + + +--------------------------------------- Ionic step 122 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04281 3.88613 4.04986 -0.00359 -0.00022 0.00004 + in kB 414.54660 398.48138 415.27023 -0.36831 -0.02248 0.00405 + external pressure = 409.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.89 kB + total pressure = 414.32 kB + Total+kin. 414.710 399.969 428.288 -0.082 0.560 -1.062 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36649 2.41679 0.73867 0.232527 -1.115284 0.014280 + 1.13693 1.06849 1.98993 -0.232527 1.115284 -0.014280 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36987728 eV + + ML energy without entropy= -23.36987728 ML energy(sigma->0) = -23.36987728 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1476 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.369877 see above + kinetic energy EKIN = 0.075469 + kin. lattice EKIN_LAT= 0.000000 (temperature 291.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.294408 eV + + + +--------------------------------------- Ionic step 123 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04143 3.90316 4.04790 -0.00337 -0.00095 0.00018 + in kB 414.40578 400.22799 415.06929 -0.34511 -0.09706 0.01885 + external pressure = 409.90 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.46 kB + total pressure = 415.36 kB + Total+kin. 414.606 402.746 428.727 -0.250 0.819 -1.567 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36571 2.41340 0.74282 0.231821 -1.051414 0.065569 + 1.13607 1.07083 1.99858 -0.231821 1.051414 -0.065569 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37592320 eV + + ML energy without entropy= -23.37592320 ML energy(sigma->0) = -23.37592320 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1488 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375923 see above + kinetic energy EKIN = 0.084760 + kin. lattice EKIN_LAT= 0.000000 (temperature 327.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.291163 eV + + + +--------------------------------------- Ionic step 124 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03978 3.92321 4.04503 -0.00310 -0.00156 0.00033 + in kB 414.23685 402.28356 414.77432 -0.31764 -0.15979 0.03435 + external pressure = 410.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.16 kB + total pressure = 416.59 kB + Total+kin. 414.462 406.166 429.151 -0.246 1.736 -1.668 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36483 2.40952 0.74714 0.232044 -0.970682 0.117252 + 1.13520 1.07417 2.00743 -0.232044 0.970682 -0.117252 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38280224 eV + + ML energy without entropy= -23.38280224 ML energy(sigma->0) = -23.38280224 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1500 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382802 see above + kinetic energy EKIN = 0.092491 + kin. lattice EKIN_LAT= 0.000000 (temperature 357.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290312 eV + + + +--------------------------------------- Ionic step 125 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03830 3.94326 4.04169 -0.00278 -0.00197 0.00047 + in kB 414.08424 404.33910 414.43250 -0.28457 -0.20204 0.04827 + external pressure = 410.95 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.50 kB + total pressure = 417.45 kB + Total+kin. 414.275 408.934 429.138 -0.409 2.120 -1.605 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36415 2.40557 0.75185 0.229716 -0.882259 0.163583 + 1.13429 1.07808 2.01619 -0.229716 0.882259 -0.163583 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38957555 eV + + ML energy without entropy= -23.38957555 ML energy(sigma->0) = -23.38957555 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1512 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389576 see above + kinetic energy EKIN = 0.099932 + kin. lattice EKIN_LAT= 0.000000 (temperature 386.55 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.289644 eV + + + +--------------------------------------- Ionic step 126 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03700 3.96313 4.03792 -0.00240 -0.00222 0.00060 + in kB 413.95146 406.37690 414.04582 -0.24603 -0.22798 0.06105 + external pressure = 411.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.18 kB + total pressure = 418.64 kB + Total+kin. 414.216 411.955 429.741 -0.568 2.378 -1.978 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36348 2.40128 0.75691 0.224427 -0.784465 0.208118 + 1.13314 1.08246 2.02515 -0.224427 0.784465 -0.208118 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39618757 eV + + ML energy without entropy= -23.39618757 ML energy(sigma->0) = -23.39618757 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1524 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396188 see above + kinetic energy EKIN = 0.104027 + kin. lattice EKIN_LAT= 0.000000 (temperature 402.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.292161 eV + + + +--------------------------------------- Ionic step 127 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03575 3.98270 4.03449 -0.00199 -0.00219 0.00067 + in kB 413.82317 408.38298 413.69388 -0.20411 -0.22421 0.06912 + external pressure = 411.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.08 kB + total pressure = 419.05 kB + Total+kin. 414.132 415.481 427.532 -0.640 1.711 -1.988 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36280 2.39638 0.76227 0.217722 -0.673755 0.238915 + 1.13186 1.08735 2.03318 -0.217722 0.673755 -0.238915 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40285376 eV + + ML energy without entropy= -23.40285376 ML energy(sigma->0) = -23.40285376 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1536 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402854 see above + kinetic energy EKIN = 0.107005 + kin. lattice EKIN_LAT= 0.000000 (temperature 413.91 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.295849 eV + + + +--------------------------------------- Ionic step 128 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03467 4.00161 4.03136 -0.00153 -0.00193 0.00072 + in kB 413.71263 410.32272 413.37296 -0.15669 -0.19820 0.07334 + external pressure = 412.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.59 kB + total pressure = 420.06 kB + Total+kin. 413.943 419.900 426.342 -0.862 0.976 -1.526 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36250 2.39045 0.76781 0.207548 -0.544841 0.261778 + 1.13066 1.09277 2.04071 -0.207548 0.544841 -0.261778 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40946603 eV + + ML energy without entropy= -23.40946603 ML energy(sigma->0) = -23.40946603 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1548 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.409466 see above + kinetic energy EKIN = 0.116296 + kin. lattice EKIN_LAT= 0.000000 (temperature 449.85 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.293170 eV + + + +--------------------------------------- Ionic step 129 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03419 4.01695 4.02908 -0.00105 -0.00152 0.00069 + in kB 413.66292 411.89594 413.13890 -0.10733 -0.15607 0.07097 + external pressure = 412.90 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.33 kB + total pressure = 421.23 kB + Total+kin. 413.992 422.250 427.461 -1.478 0.466 -1.463 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36262 2.38440 0.77420 0.189389 -0.410301 0.274172 + 1.12917 1.09852 2.04817 -0.189389 0.410301 -0.274172 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41513772 eV + + ML energy without entropy= -23.41513772 ML energy(sigma->0) = -23.41513772 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1560 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.415138 see above + kinetic energy EKIN = 0.126943 + kin. lattice EKIN_LAT= 0.000000 (temperature 491.03 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.288195 eV + + + +--------------------------------------- Ionic step 130 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03430 4.02854 4.02728 -0.00058 -0.00102 0.00062 + in kB 413.67465 413.08349 412.95509 -0.05934 -0.10438 0.06332 + external pressure = 413.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.04 kB + total pressure = 422.28 kB + Total+kin. 414.302 424.969 427.560 -2.279 0.358 -1.786 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36299 2.37794 0.78082 0.162041 -0.265767 0.283316 + 1.12715 1.10472 2.05557 -0.162041 0.265767 -0.283316 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41961808 eV + + ML energy without entropy= -23.41961808 ML energy(sigma->0) = -23.41961808 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1572 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.419618 see above + kinetic energy EKIN = 0.131816 + kin. lattice EKIN_LAT= 0.000000 (temperature 509.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.287802 eV + + + +--------------------------------------- Ionic step 131 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03514 4.03509 4.02582 -0.00020 -0.00049 0.00048 + in kB 413.76056 413.75544 412.80483 -0.02024 -0.04974 0.04909 + external pressure = 413.44 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.01 kB + total pressure = 422.45 kB + Total+kin. 414.964 425.524 426.859 -3.272 -0.222 -1.974 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36394 2.37116 0.78723 0.120529 -0.122115 0.293767 + 1.12446 1.11050 2.06289 -0.120529 0.122115 -0.293767 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42230498 eV + + ML energy without entropy= -23.42230498 ML energy(sigma->0) = -23.42230498 + + MLFF: cpu time 0.0031: real time 0.0035 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 1584 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.422305 see above + kinetic energy EKIN = 0.130029 + kin. lattice EKIN_LAT= 0.000000 (temperature 502.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.292276 eV + + + +--------------------------------------- Ionic step 132 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03598 4.03677 4.02496 0.00002 0.00009 0.00033 + in kB 413.84705 413.92733 412.71656 0.00252 0.00952 0.03397 + external pressure = 413.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.78 kB + total pressure = 422.28 kB + Total+kin. 415.053 425.792 425.985 -3.210 0.497 -2.209 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36463 2.36473 0.79353 0.080906 0.022677 0.302412 + 1.12170 1.11671 2.06994 -0.080906 -0.022677 -0.302412 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42305781 eV + + ML energy without entropy= -23.42305781 ML energy(sigma->0) = -23.42305781 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1596 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.423058 see above + kinetic energy EKIN = 0.129106 + kin. lattice EKIN_LAT= 0.000000 (temperature 499.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.293952 eV + + + +--------------------------------------- Ionic step 133 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03687 4.03367 4.02439 0.00010 0.00070 0.00020 + in kB 413.93847 413.61017 412.65851 0.01046 0.07130 0.02019 + external pressure = 413.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.88 kB + total pressure = 422.28 kB + Total+kin. 415.053 424.878 426.917 -2.707 0.796 -2.711 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36491 2.35849 0.79996 0.046500 0.163772 0.313488 + 1.11897 1.12279 2.07734 -0.046500 -0.163772 -0.313488 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42180097 eV + + ML energy without entropy= -23.42180097 ML energy(sigma->0) = -23.42180097 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1608 0 + IONSTEP: cpu time 0.0005: real time 0.0011 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.421801 see above + kinetic energy EKIN = 0.127159 + kin. lattice EKIN_LAT= 0.000000 (temperature 491.87 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.294642 eV + + + +--------------------------------------- Ionic step 134 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03784 4.02640 4.02453 0.00006 0.00129 0.00007 + in kB 414.03740 412.86464 412.67267 0.00626 0.13238 0.00677 + external pressure = 413.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.52 kB + total pressure = 421.71 kB + Total+kin. 414.817 422.943 427.373 -2.355 0.725 -1.954 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36539 2.35269 0.80668 0.015322 0.297087 0.320411 + 1.11673 1.12865 2.08468 -0.015322 -0.297087 -0.320411 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41900442 eV + + ML energy without entropy= -23.41900442 ML energy(sigma->0) = -23.41900442 + + MLFF: cpu time 0.0033: real time 0.0041 + LOOP+: cpu time 0.0038: real time 0.0051 + RANDOM_SEED = 688344966 1620 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.419004 see above + kinetic energy EKIN = 0.119582 + kin. lattice EKIN_LAT= 0.000000 (temperature 462.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.299423 eV + + + +--------------------------------------- Ionic step 135 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03877 4.01578 4.02610 -0.00008 0.00179 -0.00006 + in kB 414.13334 411.77596 412.83383 -0.00837 0.18314 -0.00616 + external pressure = 412.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.86 kB + total pressure = 420.78 kB + Total+kin. 414.796 420.471 427.061 -2.072 -0.593 -1.387 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36595 2.34716 0.81394 -0.014445 0.420688 0.312545 + 1.11469 1.13394 2.09126 0.014445 -0.420688 -0.312545 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41533476 eV + + ML energy without entropy= -23.41533476 ML energy(sigma->0) = -23.41533476 + + MLFF: cpu time 0.0033: real time 0.0035 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 1632 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.415335 see above + kinetic energy EKIN = 0.107826 + kin. lattice EKIN_LAT= 0.000000 (temperature 417.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.307509 eV + + + +--------------------------------------- Ionic step 136 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03973 4.00328 4.02794 -0.00026 0.00219 -0.00015 + in kB 414.23129 410.49413 413.02279 -0.02706 0.22438 -0.01514 + external pressure = 412.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.93 kB + total pressure = 419.51 kB + Total+kin. 414.894 417.497 426.146 -1.209 -1.664 -2.115 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36581 2.34168 0.82097 -0.036945 0.530351 0.303229 + 1.11258 1.13809 2.09750 0.036945 -0.530351 -0.303229 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41095436 eV + + ML energy without entropy= -23.41095436 ML energy(sigma->0) = -23.41095436 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1644 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410954 see above + kinetic energy EKIN = 0.097500 + kin. lattice EKIN_LAT= 0.000000 (temperature 377.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.313455 eV + + + +--------------------------------------- Ionic step 137 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04054 3.99032 4.03075 -0.00048 0.00238 -0.00021 + in kB 414.31444 409.16510 413.31013 -0.04927 0.24403 -0.02136 + external pressure = 412.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.45 kB + total pressure = 418.71 kB + Total+kin. 414.837 414.156 427.151 -1.015 -1.665 -1.749 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36570 2.33725 0.82873 -0.057049 0.623287 0.280148 + 1.11071 1.14183 2.10325 0.057049 -0.623287 -0.280148 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40674261 eV + + ML energy without entropy= -23.40674261 ML energy(sigma->0) = -23.40674261 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1656 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406743 see above + kinetic energy EKIN = 0.091695 + kin. lattice EKIN_LAT= 0.000000 (temperature 354.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.315048 eV + + + +--------------------------------------- Ionic step 138 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04129 3.97708 4.03372 -0.00072 0.00243 -0.00025 + in kB 414.39161 407.80670 413.61529 -0.07391 0.24939 -0.02515 + external pressure = 411.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.10 kB + total pressure = 418.04 kB + Total+kin. 414.854 411.713 427.543 -0.879 -1.440 -1.654 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36554 2.33343 0.83668 -0.075328 0.705494 0.252557 + 1.10895 1.14525 2.10879 0.075328 -0.705494 -0.252557 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40246248 eV + + ML energy without entropy= -23.40246248 ML energy(sigma->0) = -23.40246248 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1668 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402462 see above + kinetic energy EKIN = 0.088554 + kin. lattice EKIN_LAT= 0.000000 (temperature 342.54 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.313908 eV + + + +--------------------------------------- Ionic step 139 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04198 3.96234 4.03699 -0.00105 0.00235 -0.00027 + in kB 414.46232 406.29608 413.95044 -0.10742 0.24128 -0.02793 + external pressure = 411.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.01 kB + total pressure = 417.58 kB + Total+kin. 415.034 410.138 427.580 -1.088 -1.805 -1.513 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36555 2.32960 0.84477 -0.097810 0.786742 0.218753 + 1.10699 1.14860 2.11393 0.097810 -0.786742 -0.218753 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39762957 eV + + ML energy without entropy= -23.39762957 ML energy(sigma->0) = -23.39762957 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1680 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397630 see above + kinetic energy EKIN = 0.079991 + kin. lattice EKIN_LAT= 0.000000 (temperature 309.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.317639 eV + + + +--------------------------------------- Ionic step 140 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04251 3.94917 4.04025 -0.00135 0.00205 -0.00026 + in kB 414.51629 404.94519 414.28512 -0.13861 0.20986 -0.02627 + external pressure = 411.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.97 kB + total pressure = 416.22 kB + Total+kin. 414.877 407.468 426.321 -0.816 -1.557 -0.940 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36560 2.32661 0.85275 -0.116040 0.852558 0.175340 + 1.10543 1.15145 2.11811 0.116040 -0.852558 -0.175340 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39342780 eV + + ML energy without entropy= -23.39342780 ML energy(sigma->0) = -23.39342780 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1692 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393428 see above + kinetic energy EKIN = 0.069166 + kin. lattice EKIN_LAT= 0.000000 (temperature 267.54 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.324262 eV + + + +--------------------------------------- Ionic step 141 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04279 3.93864 4.04285 -0.00165 0.00162 -0.00022 + in kB 414.54494 403.86537 414.55099 -0.16876 0.16659 -0.02240 + external pressure = 410.99 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.52 kB + total pressure = 415.50 kB + Total+kin. 414.930 405.290 426.287 -0.714 -0.671 -1.111 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36550 2.32466 0.86065 -0.133188 0.901658 0.131481 + 1.10382 1.15385 2.12218 0.133188 -0.901658 -0.131481 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39000575 eV + + ML energy without entropy= -23.39000575 ML energy(sigma->0) = -23.39000575 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1704 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390006 see above + kinetic energy EKIN = 0.061658 + kin. lattice EKIN_LAT= 0.000000 (temperature 238.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.328348 eV + + + +--------------------------------------- Ionic step 142 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04280 3.93113 4.04479 -0.00192 0.00108 -0.00016 + in kB 414.54584 403.09531 414.74978 -0.19664 0.11051 -0.01594 + external pressure = 410.80 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.94 kB + total pressure = 414.74 kB + Total+kin. 414.916 403.765 425.544 -0.567 -0.427 -1.028 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36534 2.32340 0.86839 -0.149313 0.935069 0.084056 + 1.10225 1.15556 2.12577 0.149313 -0.935069 -0.084056 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38752458 eV + + ML energy without entropy= -23.38752458 ML energy(sigma->0) = -23.38752458 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1716 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387525 see above + kinetic energy EKIN = 0.057311 + kin. lattice EKIN_LAT= 0.000000 (temperature 221.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.330214 eV + + + +--------------------------------------- Ionic step 143 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04268 3.92433 4.04612 -0.00221 0.00050 -0.00008 + in kB 414.53351 402.39869 414.88699 -0.22681 0.05086 -0.00789 + external pressure = 410.61 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.91 kB + total pressure = 414.52 kB + Total+kin. 415.224 402.924 425.412 -0.430 -1.142 -1.736 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36479 2.32185 0.87603 -0.166702 0.964444 0.037484 + 1.10016 1.15663 2.12932 0.166702 -0.964444 -0.037484 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38504438 eV + + ML energy without entropy= -23.38504438 ML energy(sigma->0) = -23.38504438 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1728 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.385044 see above + kinetic energy EKIN = 0.055866 + kin. lattice EKIN_LAT= 0.000000 (temperature 216.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.329178 eV + + + +--------------------------------------- Ionic step 144 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04227 3.92125 4.04661 -0.00246 -0.00013 0.00002 + in kB 414.49154 402.08198 414.93709 -0.25206 -0.01373 0.00229 + external pressure = 410.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.75 kB + total pressure = 414.25 kB + Total+kin. 415.176 402.209 425.376 -0.261 -0.847 -1.786 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36414 2.32098 0.88367 -0.182615 0.977655 -0.009989 + 1.09812 1.15694 2.13279 0.182615 -0.977655 0.009989 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38371078 eV + + ML energy without entropy= -23.38371078 ML energy(sigma->0) = -23.38371078 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1740 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383711 see above + kinetic energy EKIN = 0.052433 + kin. lattice EKIN_LAT= 0.000000 (temperature 202.82 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.331278 eV + + + +--------------------------------------- Ionic step 145 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04109 3.92233 4.04628 -0.00277 -0.00073 0.00014 + in kB 414.37057 402.19323 414.90249 -0.28380 -0.07443 0.01416 + external pressure = 410.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.46 kB + total pressure = 413.95 kB + Total+kin. 415.345 402.262 424.243 -0.032 -0.669 -1.685 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36371 2.32071 0.89088 -0.206520 0.973559 -0.054404 + 1.09559 1.15631 2.13610 0.206520 -0.973559 0.054404 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38352796 eV + + ML energy without entropy= -23.38352796 ML energy(sigma->0) = -23.38352796 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1752 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383528 see above + kinetic energy EKIN = 0.052671 + kin. lattice EKIN_LAT= 0.000000 (temperature 203.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.330857 eV + + + +--------------------------------------- Ionic step 146 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03933 3.92678 4.04519 -0.00307 -0.00130 0.00029 + in kB 414.19059 402.64896 414.79114 -0.31493 -0.13302 0.02938 + external pressure = 410.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.77 kB + total pressure = 414.31 kB + Total+kin. 415.556 402.852 424.530 0.068 0.044 -2.115 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36313 2.32133 0.89822 -0.233802 0.955388 -0.099245 + 1.09261 1.15532 2.13952 0.233802 -0.955388 0.099245 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38425374 eV + + ML energy without entropy= -23.38425374 ML energy(sigma->0) = -23.38425374 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1764 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384254 see above + kinetic energy EKIN = 0.056850 + kin. lattice EKIN_LAT= 0.000000 (temperature 219.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.327404 eV + + + +--------------------------------------- Ionic step 147 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03700 3.93642 4.04326 -0.00327 -0.00177 0.00046 + in kB 413.95150 403.63782 414.59338 -0.33532 -0.18126 0.04721 + external pressure = 410.73 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.07 kB + total pressure = 414.80 kB + Total+kin. 415.247 404.673 424.472 0.145 1.354 -2.094 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36259 2.32349 0.90555 -0.260773 0.913965 -0.141734 + 1.08971 1.15380 2.14311 0.260773 -0.913965 0.141734 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38666076 eV + + ML energy without entropy= -23.38666076 ML energy(sigma->0) = -23.38666076 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1776 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386661 see above + kinetic energy EKIN = 0.061682 + kin. lattice EKIN_LAT= 0.000000 (temperature 238.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.324978 eV + + + +--------------------------------------- Ionic step 148 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03458 3.94867 4.04042 -0.00334 -0.00222 0.00068 + in kB 413.70318 404.89390 414.30193 -0.34198 -0.22722 0.06959 + external pressure = 410.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.39 kB + total pressure = 415.35 kB + Total+kin. 414.975 406.718 424.369 0.279 1.688 -2.202 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36180 2.32619 0.91308 -0.284084 0.858309 -0.189713 + 1.08689 1.15157 2.14645 0.284084 -0.858309 0.189713 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38978430 eV + + ML energy without entropy= -23.38978430 ML energy(sigma->0) = -23.38978430 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1788 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389784 see above + kinetic energy EKIN = 0.062694 + kin. lattice EKIN_LAT= 0.000000 (temperature 242.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.327091 eV + + + +--------------------------------------- Ionic step 149 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03272 3.96103 4.03755 -0.00324 -0.00246 0.00086 + in kB 413.51295 406.16137 414.00762 -0.33191 -0.25230 0.08823 + external pressure = 411.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.21 kB + total pressure = 415.43 kB + Total+kin. 414.644 408.306 423.350 0.007 1.417 -2.592 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.36053 2.32910 0.92008 -0.297583 0.797826 -0.227150 + 1.08444 1.14912 2.15017 0.297583 -0.797826 0.227150 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39319642 eV + + ML energy without entropy= -23.39319642 ML energy(sigma->0) = -23.39319642 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1800 0 + IONSTEP: cpu time 0.0005: real time 0.0009 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393196 see above + kinetic energy EKIN = 0.062965 + kin. lattice EKIN_LAT= 0.000000 (temperature 243.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.330232 eV + + + +--------------------------------------- Ionic step 150 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03104 3.97456 4.03435 -0.00303 -0.00258 0.00104 + in kB 413.34016 407.54839 413.68010 -0.31028 -0.26440 0.10638 + external pressure = 411.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.42 kB + total pressure = 415.94 kB + Total+kin. 414.391 410.579 422.855 0.028 1.332 -2.621 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35909 2.33238 0.92697 -0.307008 0.725555 -0.262375 + 1.08220 1.14601 2.15398 0.307008 -0.725555 0.262375 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39706352 eV + + ML energy without entropy= -23.39706352 ML energy(sigma->0) = -23.39706352 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0042 + RANDOM_SEED = 688344966 1812 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397064 see above + kinetic energy EKIN = 0.067599 + kin. lattice EKIN_LAT= 0.000000 (temperature 261.48 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.329464 eV + + + +--------------------------------------- Ionic step 151 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03017 3.98965 4.03076 -0.00260 -0.00254 0.00117 + in kB 413.25073 409.09621 413.31100 -0.26700 -0.26024 0.12006 + external pressure = 411.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.89 kB + total pressure = 416.77 kB + Total+kin. 414.405 413.945 421.972 -0.223 0.841 -2.985 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35696 2.33599 0.93363 -0.303398 0.634404 -0.295874 + 1.08040 1.14157 2.15772 0.303398 -0.634404 0.295874 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40181787 eV + + ML energy without entropy= -23.40181787 ML energy(sigma->0) = -23.40181787 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1824 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.401818 see above + kinetic energy EKIN = 0.073641 + kin. lattice EKIN_LAT= 0.000000 (temperature 284.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.328177 eV + + + +--------------------------------------- Ionic step 152 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03024 4.00347 4.02692 -0.00208 -0.00239 0.00125 + in kB 413.25855 410.51273 412.91726 -0.21366 -0.24507 0.12839 + external pressure = 412.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.20 kB + total pressure = 417.43 kB + Total+kin. 414.466 415.976 421.844 -0.953 1.270 -3.146 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35438 2.34005 0.94037 -0.288056 0.537028 -0.329435 + 1.07918 1.13707 2.16154 0.288056 -0.537028 0.329435 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40632500 eV + + ML energy without entropy= -23.40632500 ML energy(sigma->0) = -23.40632500 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1836 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406325 see above + kinetic energy EKIN = 0.079437 + kin. lattice EKIN_LAT= 0.000000 (temperature 307.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.326888 eV + + + +--------------------------------------- Ionic step 153 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03069 4.01578 4.02369 -0.00155 -0.00206 0.00126 + in kB 413.30454 411.77566 412.58628 -0.15855 -0.21124 0.12920 + external pressure = 412.56 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.69 kB + total pressure = 418.24 kB + Total+kin. 415.017 418.187 421.527 -1.466 1.350 -3.707 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35125 2.34476 0.94682 -0.267210 0.431181 -0.353854 + 1.07788 1.13248 2.16587 0.267210 -0.431181 0.353854 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41061015 eV + + ML energy without entropy= -23.41061015 ML energy(sigma->0) = -23.41061015 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1848 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410610 see above + kinetic energy EKIN = 0.087149 + kin. lattice EKIN_LAT= 0.000000 (temperature 337.11 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.323461 eV + + + +--------------------------------------- Ionic step 154 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03127 4.02557 4.02139 -0.00106 -0.00160 0.00121 + in kB 413.36343 412.77924 412.35032 -0.10835 -0.16449 0.12445 + external pressure = 412.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.25 kB + total pressure = 419.08 kB + Total+kin. 414.925 419.542 422.777 -1.489 0.749 -3.693 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34820 2.34954 0.95336 -0.245036 0.322247 -0.368770 + 1.07677 1.12771 2.17112 0.245036 -0.322247 0.368770 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41423975 eV + + ML energy without entropy= -23.41423975 ML energy(sigma->0) = -23.41423975 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1860 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.414240 see above + kinetic energy EKIN = 0.094410 + kin. lattice EKIN_LAT= 0.000000 (temperature 365.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.319830 eV + + + +--------------------------------------- Ionic step 155 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03182 4.03267 4.02003 -0.00063 -0.00106 0.00114 + in kB 413.42034 413.50695 412.21155 -0.06430 -0.10875 0.11661 + external pressure = 413.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.67 kB + total pressure = 419.72 kB + Total+kin. 415.177 420.793 423.193 -1.166 -0.321 -4.029 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34503 2.35413 0.95972 -0.224270 0.209280 -0.375447 + 1.07543 1.12242 2.17691 0.224270 -0.209280 0.375447 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41708160 eV + + ML energy without entropy= -23.41708160 ML energy(sigma->0) = -23.41708160 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1872 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.417082 see above + kinetic energy EKIN = 0.095231 + kin. lattice EKIN_LAT= 0.000000 (temperature 368.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.321850 eV + + + +--------------------------------------- Ionic step 156 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03250 4.03644 4.01963 -0.00029 -0.00054 0.00104 + in kB 413.48966 413.89345 412.16983 -0.02958 -0.05503 0.10616 + external pressure = 413.18 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.36 kB + total pressure = 419.55 kB + Total+kin. 414.957 420.015 423.672 -0.920 -1.031 -3.648 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34210 2.35813 0.96592 -0.203844 0.106023 -0.374939 + 1.07429 1.11739 2.18316 0.203844 -0.106023 0.374939 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41890707 eV + + ML energy without entropy= -23.41890707 ML energy(sigma->0) = -23.41890707 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1884 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.418907 see above + kinetic energy EKIN = 0.094009 + kin. lattice EKIN_LAT= 0.000000 (temperature 363.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.324898 eV + + + +--------------------------------------- Ionic step 157 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03338 4.03762 4.01995 0.00000 0.00001 0.00090 + in kB 413.58048 414.01480 412.20350 0.00043 0.00088 0.09257 + external pressure = 413.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.51 kB + total pressure = 419.77 kB + Total+kin. 415.686 420.648 422.982 -1.095 -1.177 -4.223 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33862 2.36239 0.97167 -0.180596 -0.001731 -0.368718 + 1.07284 1.11224 2.18945 0.180596 0.001731 0.368718 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41999272 eV + + ML energy without entropy= -23.41999272 ML energy(sigma->0) = -23.41999272 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1896 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.419993 see above + kinetic energy EKIN = 0.095057 + kin. lattice EKIN_LAT= 0.000000 (temperature 367.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.324936 eV + + + +--------------------------------------- Ionic step 158 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03412 4.03605 4.02106 0.00024 0.00052 0.00079 + in kB 413.65639 413.85430 412.31730 0.02430 0.05367 0.08082 + external pressure = 413.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.50 kB + total pressure = 419.77 kB + Total+kin. 415.392 420.374 423.559 -0.735 -1.455 -3.979 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33556 2.36664 0.97727 -0.163264 -0.108605 -0.356593 + 1.07130 1.10715 2.19611 0.163264 0.108605 0.356593 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.42012268 eV + + ML energy without entropy= -23.42012268 ML energy(sigma->0) = -23.42012268 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1908 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.420123 see above + kinetic energy EKIN = 0.094268 + kin. lattice EKIN_LAT= 0.000000 (temperature 364.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.325855 eV + + + +--------------------------------------- Ionic step 159 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03466 4.03182 4.02262 0.00045 0.00100 0.00072 + in kB 413.71127 413.42061 412.47681 0.04612 0.10203 0.07397 + external pressure = 413.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.40 kB + total pressure = 419.60 kB + Total+kin. 415.156 419.930 423.727 -0.013 -1.779 -3.841 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33308 2.37073 0.98277 -0.156275 -0.215035 -0.342142 + 1.06942 1.10194 2.20287 0.156275 0.215035 0.342142 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41915509 eV + + ML energy without entropy= -23.41915509 ML energy(sigma->0) = -23.41915509 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1920 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.419155 see above + kinetic energy EKIN = 0.093299 + kin. lattice EKIN_LAT= 0.000000 (temperature 360.89 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.325857 eV + + + +--------------------------------------- Ionic step 160 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03579 4.02483 4.02402 0.00061 0.00145 0.00062 + in kB 413.82726 412.70355 412.61998 0.06214 0.14866 0.06403 + external pressure = 413.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.37 kB + total pressure = 419.42 kB + Total+kin. 415.554 419.285 423.414 -0.679 -1.078 -3.965 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33007 2.37508 0.98834 -0.140201 -0.322432 -0.332009 + 1.06781 1.09690 2.20932 0.140201 0.322432 0.332009 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41713459 eV + + ML energy without entropy= -23.41713459 ML energy(sigma->0) = -23.41713459 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 1932 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.417135 see above + kinetic energy EKIN = 0.091003 + kin. lattice EKIN_LAT= 0.000000 (temperature 352.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.326131 eV + + + +--------------------------------------- Ionic step 161 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03702 4.01573 4.02592 0.00071 0.00182 0.00053 + in kB 413.95315 411.76999 412.81476 0.07252 0.18695 0.05392 + external pressure = 412.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.08 kB + total pressure = 418.93 kB + Total+kin. 415.519 417.566 423.698 -0.697 -1.004 -3.734 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.32719 2.37929 0.99374 -0.124368 -0.423245 -0.317550 + 1.06631 1.09228 2.21597 0.124368 0.423245 0.317550 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41443284 eV + + ML energy without entropy= -23.41443284 ML energy(sigma->0) = -23.41443284 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1944 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.414433 see above + kinetic energy EKIN = 0.087068 + kin. lattice EKIN_LAT= 0.000000 (temperature 336.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.327365 eV + + + +--------------------------------------- Ionic step 162 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03834 4.00415 4.02821 0.00078 0.00214 0.00044 + in kB 414.08894 410.58269 413.04953 0.08016 0.21938 0.04494 + external pressure = 412.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.83 kB + total pressure = 418.40 kB + Total+kin. 415.770 416.412 423.026 -0.662 -0.872 -3.753 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.32429 2.38366 0.99874 -0.110681 -0.524264 -0.300258 + 1.06461 1.08779 2.22247 0.110681 0.524264 0.300258 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41083753 eV + + ML energy without entropy= -23.41083753 ML energy(sigma->0) = -23.41083753 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1956 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410838 see above + kinetic energy EKIN = 0.087593 + kin. lattice EKIN_LAT= 0.000000 (temperature 338.82 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.323244 eV + + + +--------------------------------------- Ionic step 163 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03954 3.99107 4.03140 0.00086 0.00228 0.00036 + in kB 414.21197 409.24149 413.37757 0.08818 0.23341 0.03719 + external pressure = 412.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.18 kB + total pressure = 418.46 kB + Total+kin. 415.954 414.325 425.087 -0.381 -1.236 -4.206 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.32155 2.38787 1.00358 -0.102847 -0.618416 -0.270333 + 1.06255 1.08372 2.22992 0.102847 0.618416 0.270333 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40692489 eV + + ML energy without entropy= -23.40692489 ML energy(sigma->0) = -23.40692489 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1968 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406925 see above + kinetic energy EKIN = 0.089294 + kin. lattice EKIN_LAT= 0.000000 (temperature 345.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.317631 eV + + + +--------------------------------------- Ionic step 164 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04094 3.97663 4.03447 0.00088 0.00233 0.00029 + in kB 414.35526 407.76127 413.69159 0.09055 0.23882 0.02929 + external pressure = 411.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.03 kB + total pressure = 417.97 kB + Total+kin. 416.247 412.380 425.280 -0.529 -1.097 -4.292 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.31859 2.39190 1.00842 -0.091923 -0.707928 -0.241099 + 1.06054 1.07986 2.23731 0.091923 0.707928 0.241099 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40243748 eV + + ML energy without entropy= -23.40243748 ML energy(sigma->0) = -23.40243748 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1980 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402437 see above + kinetic energy EKIN = 0.090930 + kin. lattice EKIN_LAT= 0.000000 (temperature 351.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.311508 eV + + + +--------------------------------------- Ionic step 165 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04252 3.96187 4.03745 0.00076 0.00226 0.00019 + in kB 414.51703 406.24757 413.99783 0.07841 0.23180 0.01945 + external pressure = 411.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.43 kB + total pressure = 418.02 kB + Total+kin. 416.446 410.035 427.568 -0.919 -1.125 -4.292 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.31530 2.39552 1.01366 -0.071182 -0.788792 -0.209532 + 1.05907 1.07634 2.24531 0.071182 0.788792 0.209532 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39785928 eV + + ML energy without entropy= -23.39785928 ML energy(sigma->0) = -23.39785928 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 1992 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397859 see above + kinetic energy EKIN = 0.088168 + kin. lattice EKIN_LAT= 0.000000 (temperature 341.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.309691 eV + + + +--------------------------------------- Ionic step 166 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04388 3.94898 4.03993 0.00056 0.00211 0.00011 + in kB 414.65640 404.92579 414.25222 0.05754 0.21623 0.01121 + external pressure = 411.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.67 kB + total pressure = 416.94 kB + Total+kin. 416.067 407.351 427.414 -0.953 -0.316 -3.359 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.31236 2.39865 1.01893 -0.048164 -0.853040 -0.180372 + 1.05814 1.07378 2.25312 0.048164 0.853040 0.180372 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39380473 eV + + ML energy without entropy= -23.39380473 ML energy(sigma->0) = -23.39380473 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2004 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393805 see above + kinetic energy EKIN = 0.083510 + kin. lattice EKIN_LAT= 0.000000 (temperature 323.03 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.310294 eV + + + +--------------------------------------- Ionic step 167 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04501 3.93705 4.04226 0.00034 0.00184 0.00005 + in kB 414.77260 403.70297 414.49096 0.03510 0.18881 0.00519 + external pressure = 410.99 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.77 kB + total pressure = 416.75 kB + Total+kin. 416.040 405.496 428.727 -0.699 -0.576 -3.347 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30960 2.40124 1.02427 -0.027519 -0.908333 -0.147641 + 1.05719 1.07146 2.26133 0.027519 0.908333 0.147641 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39002011 eV + + ML energy without entropy= -23.39002011 ML energy(sigma->0) = -23.39002011 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2016 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390020 see above + kinetic energy EKIN = 0.083954 + kin. lattice EKIN_LAT= 0.000000 (temperature 324.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.306066 eV + + + +--------------------------------------- Ionic step 168 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04590 3.92689 4.04423 0.00007 0.00149 0.00001 + in kB 414.86403 402.66114 414.69227 0.00703 0.15230 0.00075 + external pressure = 410.74 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.73 kB + total pressure = 416.47 kB + Total+kin. 416.351 403.826 429.226 -0.518 -0.893 -3.650 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30661 2.40314 1.02961 -0.005241 -0.952842 -0.113369 + 1.05615 1.06940 2.26966 0.005241 0.952842 0.113369 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38675943 eV + + ML energy without entropy= -23.38675943 ML energy(sigma->0) = -23.38675943 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2028 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386759 see above + kinetic energy EKIN = 0.077317 + kin. lattice EKIN_LAT= 0.000000 (temperature 299.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.309442 eV + + + +--------------------------------------- Ionic step 169 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04638 3.92029 4.04563 -0.00022 0.00105 -0.00002 + in kB 414.91321 401.98425 414.83578 -0.02304 0.10770 -0.00162 + external pressure = 410.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.89 kB + total pressure = 415.47 kB + Total+kin. 415.832 402.450 428.123 -0.291 -0.840 -2.403 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30417 2.40418 1.03456 0.016662 -0.980618 -0.077826 + 1.05564 1.06797 2.27773 -0.016662 0.980618 0.077826 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38465438 eV + + ML energy without entropy= -23.38465438 ML energy(sigma->0) = -23.38465438 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2040 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384654 see above + kinetic energy EKIN = 0.072370 + kin. lattice EKIN_LAT= 0.000000 (temperature 279.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.312285 eV + + + +--------------------------------------- Ionic step 170 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04650 3.91623 4.04653 -0.00060 0.00055 -0.00002 + in kB 414.92513 401.56739 414.92876 -0.06131 0.05675 -0.00220 + external pressure = 410.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.02 kB + total pressure = 415.49 kB + Total+kin. 416.077 401.769 428.638 -0.159 -0.990 -2.515 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30142 2.40458 1.03951 0.043540 -0.997364 -0.040308 + 1.05524 1.06687 2.28597 -0.043540 0.997364 0.040308 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38330040 eV + + ML energy without entropy= -23.38330040 ML energy(sigma->0) = -23.38330040 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2052 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383300 see above + kinetic energy EKIN = 0.074110 + kin. lattice EKIN_LAT= 0.000000 (temperature 286.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.309190 eV + + + +--------------------------------------- Ionic step 171 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04612 3.91595 4.04679 -0.00098 0.00004 -0.00000 + in kB 414.88648 401.53892 414.95471 -0.10069 0.00380 -0.00024 + external pressure = 410.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.14 kB + total pressure = 415.60 kB + Total+kin. 416.056 401.543 429.198 -0.071 -0.235 -2.525 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29863 2.40453 1.04459 0.071407 -0.998564 -0.002696 + 1.05490 1.06671 2.29435 -0.071407 0.998564 0.002696 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38312314 eV + + ML energy without entropy= -23.38312314 ML energy(sigma->0) = -23.38312314 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2064 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383123 see above + kinetic energy EKIN = 0.075814 + kin. lattice EKIN_LAT= 0.000000 (temperature 293.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.307310 eV + + + +--------------------------------------- Ionic step 172 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04532 3.91961 4.04633 -0.00130 -0.00052 0.00005 + in kB 414.80453 401.91451 414.90801 -0.13323 -0.05349 0.00465 + external pressure = 410.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.26 kB + total pressure = 415.80 kB + Total+kin. 415.778 402.072 429.546 0.208 -0.296 -2.349 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29610 2.40356 1.04956 0.095972 -0.983623 0.038562 + 1.05452 1.06708 2.30295 -0.095972 0.983623 -0.038562 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38419740 eV + + ML energy without entropy= -23.38419740 ML energy(sigma->0) = -23.38419740 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2076 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384197 see above + kinetic energy EKIN = 0.077348 + kin. lattice EKIN_LAT= 0.000000 (temperature 299.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.306849 eV + + + +--------------------------------------- Ionic step 173 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04392 3.92716 4.04507 -0.00165 -0.00110 0.00013 + in kB 414.66067 402.68797 414.77895 -0.16901 -0.11245 0.01339 + external pressure = 410.71 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.35 kB + total pressure = 416.06 kB + Total+kin. 415.864 403.294 429.023 0.503 0.172 -2.214 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29326 2.40189 1.05421 0.125980 -0.952110 0.083902 + 1.05431 1.06821 2.31157 -0.125980 0.952110 -0.083902 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38637713 eV + + ML energy without entropy= -23.38637713 ML energy(sigma->0) = -23.38637713 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2088 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386377 see above + kinetic energy EKIN = 0.079206 + kin. lattice EKIN_LAT= 0.000000 (temperature 306.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.307171 eV + + + +--------------------------------------- Ionic step 174 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04197 3.93794 4.04312 -0.00196 -0.00158 0.00025 + in kB 414.46095 403.79382 414.57935 -0.20121 -0.16159 0.02569 + external pressure = 410.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.50 kB + total pressure = 416.45 kB + Total+kin. 415.576 405.118 428.652 0.796 0.393 -1.801 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29052 2.39948 1.05894 0.158132 -0.905101 0.127129 + 1.05438 1.06998 2.32008 -0.158132 0.905101 -0.127129 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38945713 eV + + ML energy without entropy= -23.38945713 ML energy(sigma->0) = -23.38945713 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2100 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389457 see above + kinetic energy EKIN = 0.082766 + kin. lattice EKIN_LAT= 0.000000 (temperature 320.15 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.306691 eV + + + +--------------------------------------- Ionic step 175 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03971 3.95026 4.04044 -0.00220 -0.00202 0.00042 + in kB 414.22920 405.05661 414.30400 -0.22588 -0.20753 0.04287 + external pressure = 411.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.82 kB + total pressure = 417.02 kB + Total+kin. 415.392 406.956 428.711 0.920 0.846 -1.873 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28772 2.39671 1.06351 0.189975 -0.848326 0.174645 + 1.05437 1.07225 2.32881 -0.189975 0.848326 -0.174645 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39275813 eV + + ML energy without entropy= -23.39275813 ML energy(sigma->0) = -23.39275813 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2112 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392758 see above + kinetic energy EKIN = 0.087188 + kin. lattice EKIN_LAT= 0.000000 (temperature 337.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.305570 eV + + + +--------------------------------------- Ionic step 176 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03751 3.96393 4.03701 -0.00228 -0.00238 0.00061 + in kB 414.00386 406.45866 413.95273 -0.23398 -0.24359 0.06276 + external pressure = 411.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.11 kB + total pressure = 417.59 kB + Total+kin. 414.894 409.164 428.701 0.843 1.100 -1.951 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28528 2.39342 1.06809 0.214725 -0.780369 0.223449 + 1.05410 1.07497 2.33767 -0.214725 0.780369 -0.223449 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39636763 eV + + ML energy without entropy= -23.39636763 ML energy(sigma->0) = -23.39636763 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2124 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396368 see above + kinetic energy EKIN = 0.090447 + kin. lattice EKIN_LAT= 0.000000 (temperature 349.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.305921 eV + + + +--------------------------------------- Ionic step 177 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03534 3.97808 4.03305 -0.00225 -0.00259 0.00083 + in kB 413.78146 407.90977 413.54651 -0.23118 -0.26557 0.08486 + external pressure = 411.75 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.28 kB + total pressure = 418.03 kB + Total+kin. 415.201 411.359 427.528 0.753 1.756 -3.156 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28237 2.38997 1.07255 0.236451 -0.703131 0.271080 + 1.05307 1.07834 2.34629 -0.236451 0.703131 -0.271080 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39996837 eV + + ML energy without entropy= -23.39996837 ML energy(sigma->0) = -23.39996837 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2136 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399968 see above + kinetic energy EKIN = 0.093623 + kin. lattice EKIN_LAT= 0.000000 (temperature 362.15 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.306345 eV + + + +--------------------------------------- Ionic step 178 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03382 3.99208 4.02871 -0.00205 -0.00264 0.00102 + in kB 413.62575 409.34537 413.10149 -0.21026 -0.27104 0.10426 + external pressure = 412.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.54 kB + total pressure = 418.56 kB + Total+kin. 414.869 413.625 427.194 0.318 1.769 -3.575 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27994 2.38609 1.07719 0.246221 -0.616939 0.316008 + 1.05149 1.08205 2.35486 -0.246221 0.616939 -0.316008 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40362435 eV + + ML energy without entropy= -23.40362435 ML energy(sigma->0) = -23.40362435 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2148 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.403624 see above + kinetic energy EKIN = 0.095845 + kin. lattice EKIN_LAT= 0.000000 (temperature 370.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.307780 eV + + + +--------------------------------------- Ionic step 179 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03238 4.00506 4.02442 -0.00180 -0.00253 0.00120 + in kB 413.47741 410.67627 412.66119 -0.18507 -0.25905 0.12343 + external pressure = 412.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.57 kB + total pressure = 418.85 kB + Total+kin. 414.493 415.573 426.473 0.274 2.032 -3.183 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27771 2.38213 1.08205 0.256022 -0.524551 0.355894 + 1.05012 1.08621 2.36320 -0.256022 0.524551 -0.355894 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40687731 eV + + ML energy without entropy= -23.40687731 ML energy(sigma->0) = -23.40687731 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2160 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406877 see above + kinetic energy EKIN = 0.094402 + kin. lattice EKIN_LAT= 0.000000 (temperature 365.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.312476 eV + + + +--------------------------------------- Ionic step 180 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03083 4.01695 4.02062 -0.00152 -0.00221 0.00139 + in kB 413.31874 411.89496 412.27176 -0.15541 -0.22679 0.14215 + external pressure = 412.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.36 kB + total pressure = 418.85 kB + Total+kin. 414.361 417.865 424.337 0.662 1.181 -2.969 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27539 2.37741 1.08689 0.268030 -0.422459 0.387635 + 1.04884 1.09045 2.37080 -0.268030 0.422459 -0.387635 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40981730 eV + + ML energy without entropy= -23.40981730 ML energy(sigma->0) = -23.40981730 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2172 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.409817 see above + kinetic energy EKIN = 0.092158 + kin. lattice EKIN_LAT= 0.000000 (temperature 356.48 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.317659 eV + + + +--------------------------------------- Ionic step 181 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02909 4.02615 4.01735 -0.00123 -0.00180 0.00159 + in kB 413.14075 412.83839 411.93635 -0.12617 -0.18500 0.16324 + external pressure = 412.64 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.26 kB + total pressure = 418.89 kB + Total+kin. 414.091 418.492 424.100 0.792 1.628 -2.588 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27301 2.37321 1.09201 0.285644 -0.322878 0.414514 + 1.04799 1.09497 2.37827 -0.285644 0.322878 -0.414514 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41170285 eV + + ML energy without entropy= -23.41170285 ML energy(sigma->0) = -23.41170285 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2184 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.411703 see above + kinetic energy EKIN = 0.092726 + kin. lattice EKIN_LAT= 0.000000 (temperature 358.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.318977 eV + + + +--------------------------------------- Ionic step 182 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02771 4.03321 4.01479 -0.00087 -0.00127 0.00176 + in kB 412.99884 413.56233 411.67440 -0.08884 -0.13047 0.18034 + external pressure = 412.75 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.44 kB + total pressure = 419.19 kB + Total+kin. 414.221 419.931 423.406 0.455 1.927 -3.251 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27047 2.36907 1.09737 0.299283 -0.217545 0.434519 + 1.04664 1.10005 2.38537 -0.299283 0.217545 -0.434519 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41310532 eV + + ML energy without entropy= -23.41310532 ML energy(sigma->0) = -23.41310532 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2196 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.413105 see above + kinetic energy EKIN = 0.096046 + kin. lattice EKIN_LAT= 0.000000 (temperature 371.52 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.317060 eV + + + +--------------------------------------- Ionic step 183 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02677 4.03776 4.01340 -0.00042 -0.00061 0.00186 + in kB 412.90207 414.02952 411.53126 -0.04279 -0.06248 0.19068 + external pressure = 412.82 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.72 kB + total pressure = 419.54 kB + Total+kin. 414.195 421.614 422.818 0.500 0.700 -3.504 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26804 2.36407 1.10308 0.308122 -0.101930 0.444590 + 1.04498 1.10516 2.39196 -0.308122 0.101930 -0.444590 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41410109 eV + + ML energy without entropy= -23.41410109 ML energy(sigma->0) = -23.41410109 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2208 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.414101 see above + kinetic energy EKIN = 0.097741 + kin. lattice EKIN_LAT= 0.000000 (temperature 378.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.316360 eV + + + +--------------------------------------- Ionic step 184 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02663 4.03901 4.01290 0.00007 0.00010 0.00188 + in kB 412.88796 414.15759 411.48037 0.00671 0.00986 0.19300 + external pressure = 412.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.65 kB + total pressure = 419.50 kB + Total+kin. 414.075 422.040 422.373 0.134 0.044 -3.400 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26600 2.35880 1.10898 0.308989 0.015958 0.448281 + 1.04301 1.11019 2.39818 -0.308989 -0.015958 -0.448281 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41437732 eV + + ML energy without entropy= -23.41437732 ML energy(sigma->0) = -23.41437732 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2220 0 + IONSTEP: cpu time 0.0005: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.414377 see above + kinetic energy EKIN = 0.104670 + kin. lattice EKIN_LAT= 0.000000 (temperature 404.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.309707 eV + + + +--------------------------------------- Ionic step 185 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02710 4.03650 4.01346 0.00059 0.00086 0.00184 + in kB 412.93644 413.89962 411.53706 0.06010 0.08869 0.18880 + external pressure = 412.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.68 kB + total pressure = 420.47 kB + Total+kin. 414.219 423.273 423.927 -0.177 -0.284 -3.776 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26410 2.35311 1.11558 0.305140 0.144524 0.444934 + 1.04077 1.11575 2.40449 -0.305140 -0.144524 -0.444934 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41370753 eV + + ML energy without entropy= -23.41370753 ML energy(sigma->0) = -23.41370753 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 2232 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.413708 see above + kinetic energy EKIN = 0.114495 + kin. lattice EKIN_LAT= 0.000000 (temperature 442.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.299212 eV + + + +--------------------------------------- Ionic step 186 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02860 4.02984 4.01467 0.00107 0.00162 0.00172 + in kB 413.08982 413.21678 411.66182 0.10930 0.16628 0.17665 + external pressure = 412.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.99 kB + total pressure = 420.64 kB + Total+kin. 414.264 422.840 424.822 -0.921 -0.231 -3.520 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26279 2.34747 1.12253 0.291515 0.274710 0.438128 + 1.03828 1.12149 2.41085 -0.291515 -0.274710 -0.438128 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41193337 eV + + ML energy without entropy= -23.41193337 ML energy(sigma->0) = -23.41193337 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2244 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.411933 see above + kinetic energy EKIN = 0.118288 + kin. lattice EKIN_LAT= 0.000000 (temperature 457.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.293645 eV + + + +--------------------------------------- Ionic step 187 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03083 4.01925 4.01747 0.00144 0.00227 0.00151 + in kB 413.31890 412.13125 411.94920 0.14817 0.23291 0.15452 + external pressure = 412.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.22 kB + total pressure = 420.69 kB + Total+kin. 414.470 421.363 426.228 -1.285 -1.838 -3.107 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26204 2.34158 1.13027 0.269336 0.401858 0.418472 + 1.03560 1.12674 2.41688 -0.269336 -0.401858 -0.418472 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40944021 eV + + ML energy without entropy= -23.40944021 ML energy(sigma->0) = -23.40944021 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2256 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.409440 see above + kinetic energy EKIN = 0.117395 + kin. lattice EKIN_LAT= 0.000000 (temperature 454.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.292046 eV + + + +--------------------------------------- Ionic step 188 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03307 4.00576 4.02110 0.00174 0.00277 0.00129 + in kB 413.54857 410.74771 412.32057 0.17803 0.28369 0.13220 + external pressure = 412.21 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.84 kB + total pressure = 420.05 kB + Total+kin. 414.498 418.851 426.802 -1.189 -1.617 -2.723 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26139 2.33629 1.13830 0.248670 0.520959 0.392122 + 1.03315 1.13190 2.42262 -0.248670 -0.520959 -0.392122 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40601326 eV + + ML energy without entropy= -23.40601326 ML energy(sigma->0) = -23.40601326 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2268 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406013 see above + kinetic energy EKIN = 0.115110 + kin. lattice EKIN_LAT= 0.000000 (temperature 445.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290903 eV + + + +--------------------------------------- Ionic step 189 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03580 3.99021 4.02526 0.00186 0.00308 0.00103 + in kB 413.82838 409.15383 412.74710 0.19121 0.31571 0.10565 + external pressure = 411.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.92 kB + total pressure = 419.83 kB + Total+kin. 414.809 416.056 428.623 -1.545 -2.117 -2.139 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26135 2.33129 1.14690 0.219675 0.630569 0.359382 + 1.03058 1.13654 2.42837 -0.219675 -0.630569 -0.359382 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40212767 eV + + ML energy without entropy= -23.40212767 ML energy(sigma->0) = -23.40212767 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2280 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402128 see above + kinetic energy EKIN = 0.114766 + kin. lattice EKIN_LAT= 0.000000 (temperature 443.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.287362 eV + + + +--------------------------------------- Ionic step 190 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03848 3.97351 4.02915 0.00188 0.00327 0.00080 + in kB 414.10334 407.44162 413.14676 0.19283 0.33518 0.08247 + external pressure = 411.56 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.80 kB + total pressure = 419.36 kB + Total+kin. 415.129 413.360 429.595 -1.171 -3.077 -2.340 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26128 2.32613 1.15558 0.190414 0.730408 0.328298 + 1.02796 1.14018 2.43434 -0.190414 -0.730408 -0.328298 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39759165 eV + + ML energy without entropy= -23.39759165 ML energy(sigma->0) = -23.39759165 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2292 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397592 see above + kinetic energy EKIN = 0.111840 + kin. lattice EKIN_LAT= 0.000000 (temperature 432.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.285752 eV + + + +--------------------------------------- Ionic step 191 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04120 3.95518 4.03382 0.00176 0.00322 0.00057 + in kB 414.38171 405.56158 413.62574 0.18086 0.33004 0.05812 + external pressure = 411.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.53 kB + total pressure = 418.72 kB + Total+kin. 415.195 411.171 429.800 -1.395 -4.246 -0.801 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26194 2.32087 1.16461 0.157137 0.825902 0.284915 + 1.02571 1.14336 2.43958 -0.157137 -0.825902 -0.284915 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39268846 eV + + ML energy without entropy= -23.39268846 ML energy(sigma->0) = -23.39268846 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2304 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392688 see above + kinetic energy EKIN = 0.106533 + kin. lattice EKIN_LAT= 0.000000 (temperature 412.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.286156 eV + + + +--------------------------------------- Ionic step 192 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04354 3.93740 4.03807 0.00157 0.00300 0.00038 + in kB 414.62217 403.73887 414.06134 0.16148 0.30789 0.03905 + external pressure = 410.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.05 kB + total pressure = 417.86 kB + Total+kin. 415.317 408.173 430.081 -1.014 -4.278 -0.824 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26249 2.31601 1.17362 0.126881 0.908930 0.240773 + 1.02362 1.14586 2.44474 -0.126881 -0.908930 -0.240773 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38769086 eV + + ML energy without entropy= -23.38769086 ML energy(sigma->0) = -23.38769086 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2316 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387691 see above + kinetic energy EKIN = 0.100679 + kin. lattice EKIN_LAT= 0.000000 (temperature 389.44 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.287012 eV + + + +--------------------------------------- Ionic step 193 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04555 3.92164 4.04167 0.00129 0.00265 0.00023 + in kB 414.82756 402.12254 414.43028 0.13181 0.27156 0.02385 + external pressure = 410.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.75 kB + total pressure = 417.21 kB + Total+kin. 415.469 405.514 430.636 -0.809 -4.705 -0.437 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26327 2.31146 1.18267 0.095998 0.976549 0.197122 + 1.02169 1.14733 2.44997 -0.095998 -0.976549 -0.197122 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38315837 eV + + ML energy without entropy= -23.38315837 ML energy(sigma->0) = -23.38315837 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2328 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383158 see above + kinetic energy EKIN = 0.099378 + kin. lattice EKIN_LAT= 0.000000 (temperature 384.41 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.283780 eV + + + +--------------------------------------- Ionic step 194 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04716 3.91038 4.04451 0.00070 0.00213 0.00009 + in kB 414.99362 400.96805 414.72158 0.07195 0.21803 0.00940 + external pressure = 410.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.92 kB + total pressure = 417.14 kB + Total+kin. 416.279 402.971 432.181 -0.897 -4.586 0.133 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26479 2.30780 1.19210 0.049919 1.021850 0.150932 + 1.01917 1.14771 2.45535 -0.049919 -1.021850 -0.150932 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38012490 eV + + ML energy without entropy= -23.38012490 ML energy(sigma->0) = -23.38012490 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2340 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380125 see above + kinetic energy EKIN = 0.099114 + kin. lattice EKIN_LAT= 0.000000 (temperature 383.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.281011 eV + + + +--------------------------------------- Ionic step 195 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04810 3.90145 4.04685 0.00003 0.00143 0.00000 + in kB 415.08969 400.05230 414.96097 0.00327 0.14653 0.00027 + external pressure = 410.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.66 kB + total pressure = 416.69 kB + Total+kin. 416.461 401.853 431.762 -0.681 -4.995 0.419 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26640 2.30434 1.20158 0.002191 1.056422 0.097987 + 1.01659 1.14733 2.46018 -0.002191 -1.056422 -0.097987 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37760482 eV + + ML energy without entropy= -23.37760482 ML energy(sigma->0) = -23.37760482 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2352 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377605 see above + kinetic energy EKIN = 0.096698 + kin. lattice EKIN_LAT= 0.000000 (temperature 374.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.280907 eV + + + +--------------------------------------- Ionic step 196 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04824 3.89632 4.04818 -0.00066 0.00072 -0.00003 + in kB 415.10356 399.52621 415.09825 -0.06723 0.07375 -0.00263 + external pressure = 409.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.59 kB + total pressure = 416.50 kB + Total+kin. 416.337 400.899 432.270 -0.508 -4.743 0.998 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26829 2.30150 1.21104 -0.044122 1.075874 0.048404 + 1.01442 1.14624 2.46529 0.044122 -1.075874 -0.048404 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37598225 eV + + ML energy without entropy= -23.37598225 ML energy(sigma->0) = -23.37598225 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2364 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375982 see above + kinetic energy EKIN = 0.096162 + kin. lattice EKIN_LAT= 0.000000 (temperature 371.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.279820 eV + + + +--------------------------------------- Ionic step 197 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04742 3.89611 4.04856 -0.00139 0.00003 -0.00000 + in kB 415.01978 399.50428 415.13626 -0.14218 0.00332 -0.00025 + external pressure = 409.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.59 kB + total pressure = 416.48 kB + Total+kin. 416.400 400.779 432.252 -0.120 -4.524 1.119 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27036 2.29939 1.22039 -0.093196 1.076827 0.002181 + 1.01218 1.14421 2.47058 0.093196 -1.076827 -0.002181 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37569447 eV + + ML energy without entropy= -23.37569447 ML energy(sigma->0) = -23.37569447 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2376 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375694 see above + kinetic energy EKIN = 0.101982 + kin. lattice EKIN_LAT= 0.000000 (temperature 394.48 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.273713 eV + + + +--------------------------------------- Ionic step 198 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04530 3.90139 4.04803 -0.00220 -0.00062 0.00008 + in kB 414.80229 400.04584 415.08195 -0.22535 -0.06383 0.00796 + external pressure = 409.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.41 kB + total pressure = 417.39 kB + Total+kin. 416.692 401.387 434.086 0.518 -4.007 1.132 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27273 2.29833 1.23012 -0.150572 1.057163 -0.042743 + 1.00951 1.14139 2.47636 0.150572 -1.057163 0.042743 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37687229 eV + + ML energy without entropy= -23.37687229 ML energy(sigma->0) = -23.37687229 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2388 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376872 see above + kinetic energy EKIN = 0.111534 + kin. lattice EKIN_LAT= 0.000000 (temperature 431.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.265339 eV + + + +--------------------------------------- Ionic step 199 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04263 3.91052 4.04668 -0.00278 -0.00124 0.00021 + in kB 414.52852 400.98251 414.94409 -0.28461 -0.12741 0.02176 + external pressure = 410.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.89 kB + total pressure = 418.04 kB + Total+kin. 415.766 403.562 434.796 0.759 -5.070 0.931 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27464 2.29739 1.24005 -0.197027 1.022041 -0.088511 + 1.00734 1.13733 2.48228 0.197027 -1.022041 0.088511 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37915738 eV + + ML energy without entropy= -23.37915738 ML energy(sigma->0) = -23.37915738 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2400 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379157 see above + kinetic energy EKIN = 0.116390 + kin. lattice EKIN_LAT= 0.000000 (temperature 450.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.262768 eV + + + +--------------------------------------- Ionic step 200 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03930 3.92407 4.04455 -0.00319 -0.00175 0.00039 + in kB 414.18763 402.37175 414.72512 -0.32713 -0.17935 0.04004 + external pressure = 410.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.07 kB + total pressure = 418.49 kB + Total+kin. 415.236 405.620 434.627 1.085 -4.084 0.912 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27643 2.29759 1.24993 -0.239898 0.967327 -0.132117 + 1.00538 1.13265 2.48833 0.239898 -0.967327 0.132117 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38276349 eV + + ML energy without entropy= -23.38276349 ML energy(sigma->0) = -23.38276349 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2412 0 + IONSTEP: cpu time 0.0005: real time 0.0009 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382763 see above + kinetic energy EKIN = 0.120999 + kin. lattice EKIN_LAT= 0.000000 (temperature 468.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.261765 eV + + + +--------------------------------------- Ionic step 201 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03580 3.93932 4.04152 -0.00343 -0.00224 0.00063 + in kB 413.82867 403.93555 414.41527 -0.35169 -0.23000 0.06489 + external pressure = 410.73 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.50 kB + total pressure = 419.23 kB + Total+kin. 414.676 407.984 435.016 1.319 -3.737 0.282 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27772 2.29824 1.26017 -0.277628 0.901752 -0.182468 + 1.00337 1.12747 2.49416 0.277628 -0.901752 0.182468 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38666115 eV + + ML energy without entropy= -23.38666115 ML energy(sigma->0) = -23.38666115 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0041 + RANDOM_SEED = 688344966 2424 0 + IONSTEP: cpu time 0.0005: real time 0.0012 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386661 see above + kinetic energy EKIN = 0.127450 + kin. lattice EKIN_LAT= 0.000000 (temperature 493.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.259211 eV + + + +--------------------------------------- Ionic step 202 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03201 3.95686 4.03789 -0.00350 -0.00255 0.00091 + in kB 413.43926 405.73369 414.04312 -0.35849 -0.26176 0.09331 + external pressure = 411.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.95 kB + total pressure = 420.03 kB + Total+kin. 414.164 411.291 434.624 1.518 -3.648 0.246 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27892 2.29954 1.27029 -0.312636 0.819630 -0.229440 + 1.00151 1.12149 0.00018 0.312636 -0.819630 0.229440 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39117785 eV + + ML energy without entropy= -23.39117785 ML energy(sigma->0) = -23.39117785 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0045 + RANDOM_SEED = 688344966 2436 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.391178 see above + kinetic energy EKIN = 0.134781 + kin. lattice EKIN_LAT= 0.000000 (temperature 521.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.256397 eV + + + +--------------------------------------- Ionic step 203 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02740 3.97496 4.03407 -0.00348 -0.00266 0.00124 + in kB 412.96719 407.59018 413.65085 -0.35709 -0.27295 0.12691 + external pressure = 411.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.50 kB + total pressure = 420.90 kB + Total+kin. 413.909 414.645 434.148 1.877 -4.062 1.010 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28067 2.30118 1.28024 -0.353441 0.725253 -0.271723 + 0.99969 1.11479 0.00643 0.353441 -0.725253 0.271723 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39550776 eV + + ML energy without entropy= -23.39550776 ML energy(sigma->0) = -23.39550776 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2448 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395508 see above + kinetic energy EKIN = 0.145443 + kin. lattice EKIN_LAT= 0.000000 (temperature 562.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.250065 eV + + + +--------------------------------------- Ionic step 204 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02289 3.99303 4.03023 -0.00324 -0.00256 0.00157 + in kB 412.50473 409.44285 413.25703 -0.33272 -0.26209 0.16108 + external pressure = 411.73 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.42 kB + total pressure = 422.16 kB + Total+kin. 413.223 418.736 434.507 1.944 -5.103 0.709 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28214 2.30309 1.29016 -0.389084 0.616485 -0.308446 + 0.99806 1.10711 0.01314 0.389084 -0.616485 0.308446 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39985637 eV + + ML energy without entropy= -23.39985637 ML energy(sigma->0) = -23.39985637 + + MLFF: cpu time 0.0031: real time 0.0036 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 2460 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399856 see above + kinetic energy EKIN = 0.151563 + kin. lattice EKIN_LAT= 0.000000 (temperature 586.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.248293 eV + + + +--------------------------------------- Ionic step 205 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01943 4.01007 4.02659 -0.00273 -0.00223 0.00185 + in kB 412.14977 411.18992 412.88406 -0.27959 -0.22848 0.18995 + external pressure = 412.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.35 kB + total pressure = 422.43 kB + Total+kin. 412.441 422.416 432.422 1.329 -4.613 0.602 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28314 2.30584 1.29948 -0.411906 0.491366 -0.338722 + 0.99708 1.09886 0.01983 0.411906 -0.491366 0.338722 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40430445 eV + + ML energy without entropy= -23.40430445 ML energy(sigma->0) = -23.40430445 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 2472 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.404304 see above + kinetic energy EKIN = 0.159600 + kin. lattice EKIN_LAT= 0.000000 (temperature 617.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.244704 eV + + + +--------------------------------------- Ionic step 206 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01623 4.02486 4.02311 -0.00202 -0.00170 0.00214 + in kB 411.82151 412.70661 412.52667 -0.20746 -0.17479 0.21903 + external pressure = 412.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.51 kB + total pressure = 423.86 kB + Total+kin. 412.100 426.938 432.537 1.774 -4.912 -0.213 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28374 2.30920 1.30883 -0.432988 0.348177 -0.367013 + 0.99585 1.08966 0.02672 0.432988 -0.348177 0.367013 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40793436 eV + + ML energy without entropy= -23.40793436 ML energy(sigma->0) = -23.40793436 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2484 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.407934 see above + kinetic energy EKIN = 0.171432 + kin. lattice EKIN_LAT= 0.000000 (temperature 663.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.236502 eV + + + +--------------------------------------- Ionic step 207 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01454 4.03482 4.02014 -0.00119 -0.00105 0.00235 + in kB 411.64881 413.72747 412.22251 -0.12191 -0.10719 0.24065 + external pressure = 412.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.96 kB + total pressure = 424.49 kB + Total+kin. 411.701 429.071 432.695 0.653 -5.833 0.449 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28419 2.31248 1.31812 -0.442709 0.200726 -0.391201 + 0.99546 1.08004 0.03390 0.442709 -0.200726 0.391201 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41031089 eV + + ML energy without entropy= -23.41031089 ML energy(sigma->0) = -23.41031089 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2496 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410311 see above + kinetic energy EKIN = 0.176913 + kin. lattice EKIN_LAT= 0.000000 (temperature 684.32 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.233398 eV + + + +--------------------------------------- Ionic step 208 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01443 4.03956 4.01724 -0.00029 -0.00027 0.00251 + in kB 411.63661 414.21381 411.92487 -0.02955 -0.02780 0.25721 + external pressure = 412.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.25 kB + total pressure = 424.85 kB + Total+kin. 411.708 430.160 432.668 -0.532 -5.429 1.449 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28465 2.31602 1.32754 -0.442136 0.048849 -0.417014 + 0.99598 1.07030 0.04106 0.442136 -0.048849 0.417014 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41108063 eV + + ML energy without entropy= -23.41108063 ML energy(sigma->0) = -23.41108063 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2508 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.411081 see above + kinetic energy EKIN = 0.179502 + kin. lattice EKIN_LAT= 0.000000 (temperature 694.34 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.231579 eV + + + +--------------------------------------- Ionic step 209 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01474 4.03875 4.01609 0.00059 0.00057 0.00257 + in kB 411.66836 414.13071 411.80698 0.06038 0.05867 0.26385 + external pressure = 412.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.33 kB + total pressure = 424.87 kB + Total+kin. 411.782 428.552 434.275 -0.485 -5.306 1.847 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28522 2.32006 1.33675 -0.441016 -0.100154 -0.429090 + 0.99664 1.06130 0.04921 0.441016 0.100154 0.429090 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41033936 eV + + ML energy without entropy= -23.41033936 ML energy(sigma->0) = -23.41033936 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2520 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410339 see above + kinetic energy EKIN = 0.182550 + kin. lattice EKIN_LAT= 0.000000 (temperature 706.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.227789 eV + + + +--------------------------------------- Ionic step 210 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01615 4.03296 4.01538 0.00140 0.00142 0.00258 + in kB 411.81301 413.53753 411.73470 0.14364 0.14596 0.26483 + external pressure = 412.36 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.65 kB + total pressure = 425.01 kB + Total+kin. 411.864 427.132 436.027 -0.660 -6.063 0.909 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28516 2.32363 1.34628 -0.433473 -0.242445 -0.440181 + 0.99722 1.05242 0.05776 0.433473 0.242445 0.440181 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40806358 eV + + ML energy without entropy= -23.40806358 ML energy(sigma->0) = -23.40806358 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2532 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.408064 see above + kinetic energy EKIN = 0.180122 + kin. lattice EKIN_LAT= 0.000000 (temperature 696.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.227942 eV + + + +--------------------------------------- Ionic step 211 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01777 4.02332 4.01581 0.00212 0.00221 0.00254 + in kB 411.97909 412.54882 411.77867 0.21759 0.22676 0.26044 + external pressure = 412.10 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.00 kB + total pressure = 424.10 kB + Total+kin. 412.048 424.213 436.044 -0.587 -6.394 1.252 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28523 2.32679 1.35547 -0.426315 -0.372994 -0.443547 + 0.99790 1.04413 0.06664 0.426315 0.372994 0.443547 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40466821 eV + + ML energy without entropy= -23.40466821 ML energy(sigma->0) = -23.40466821 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2544 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.404668 see above + kinetic energy EKIN = 0.170968 + kin. lattice EKIN_LAT= 0.000000 (temperature 661.33 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.233700 eV + + + +--------------------------------------- Ionic step 212 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02015 4.01024 4.01779 0.00274 0.00289 0.00238 + in kB 412.22367 411.20768 411.98153 0.28133 0.29650 0.24451 + external pressure = 411.80 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.40 kB + total pressure = 423.21 kB + Total+kin. 412.380 421.467 435.774 -0.942 -6.371 1.497 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28510 2.32993 1.36403 -0.413041 -0.496514 -0.434399 + 0.99892 1.03644 0.07598 0.413041 0.496514 0.434399 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40077814 eV + + ML energy without entropy= -23.40077814 ML energy(sigma->0) = -23.40077814 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2556 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.400778 see above + kinetic energy EKIN = 0.159873 + kin. lattice EKIN_LAT= 0.000000 (temperature 618.41 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.240906 eV + + + +--------------------------------------- Ionic step 213 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02316 3.99518 4.02089 0.00321 0.00339 0.00214 + in kB 412.53202 409.66342 412.29894 0.32914 0.34785 0.21982 + external pressure = 411.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.49 kB + total pressure = 421.99 kB + Total+kin. 412.889 418.221 434.854 -1.360 -6.638 2.228 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28495 2.33257 1.37187 -0.393548 -0.607459 -0.415081 + 1.00047 1.02932 0.08549 0.393548 0.607459 0.415081 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39678451 eV + + ML energy without entropy= -23.39678451 ML energy(sigma->0) = -23.39678451 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2568 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396785 see above + kinetic energy EKIN = 0.160757 + kin. lattice EKIN_LAT= 0.000000 (temperature 621.83 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.236028 eV + + + +--------------------------------------- Ionic step 214 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02676 3.97789 4.02503 0.00354 0.00371 0.00183 + in kB 412.90175 407.89050 412.72426 0.36252 0.38048 0.18768 + external pressure = 411.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.53 kB + total pressure = 422.70 kB + Total+kin. 413.527 415.717 438.854 -1.785 -7.365 3.129 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28473 2.33508 1.37986 -0.367515 -0.713215 -0.385123 + 1.00251 1.02250 0.09609 0.367515 0.713215 0.385123 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39253356 eV + + ML energy without entropy= -23.39253356 ML energy(sigma->0) = -23.39253356 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2580 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392534 see above + kinetic energy EKIN = 0.169016 + kin. lattice EKIN_LAT= 0.000000 (temperature 653.78 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.223518 eV + + + +--------------------------------------- Ionic step 215 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03087 3.95839 4.02884 0.00372 0.00397 0.00153 + in kB 413.32297 405.89106 413.11466 0.38133 0.40742 0.15722 + external pressure = 410.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.59 kB + total pressure = 422.36 kB + Total+kin. 414.145 413.779 439.169 -2.145 -7.800 3.265 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28432 2.33723 1.38800 -0.336251 -0.816298 -0.358618 + 1.00483 1.01553 0.10654 0.336251 0.816298 0.358618 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38737721 eV + + ML energy without entropy= -23.38737721 ML energy(sigma->0) = -23.38737721 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2592 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387377 see above + kinetic energy EKIN = 0.166184 + kin. lattice EKIN_LAT= 0.000000 (temperature 642.82 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.221194 eV + + + +--------------------------------------- Ionic step 216 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03506 3.94000 4.03219 0.00368 0.00411 0.00125 + in kB 413.75287 404.00483 413.45842 0.37729 0.42193 0.12854 + external pressure = 410.41 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.18 kB + total pressure = 421.59 kB + Total+kin. 414.552 409.884 440.321 -1.693 -7.171 1.707 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28311 2.33877 1.39640 -0.299705 -0.902523 -0.334330 + 1.00681 1.00943 0.11705 0.299705 0.902523 0.334330 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38255197 eV + + ML energy without entropy= -23.38255197 ML energy(sigma->0) = -23.38255197 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2604 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382552 see above + kinetic energy EKIN = 0.160338 + kin. lattice EKIN_LAT= 0.000000 (temperature 620.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.222214 eV + + + +--------------------------------------- Ionic step 217 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03902 3.92435 4.03519 0.00342 0.00411 0.00099 + in kB 414.15843 402.39990 413.76595 0.35044 0.42171 0.10117 + external pressure = 410.11 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.78 kB + total pressure = 420.89 kB + Total+kin. 415.137 406.724 440.816 -1.301 -7.254 0.871 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28137 2.33936 1.40481 -0.258250 -0.969500 -0.309742 + 1.00869 1.00406 0.12761 0.258250 0.969500 0.309742 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37868250 eV + + ML energy without entropy= -23.37868250 ML energy(sigma->0) = -23.37868250 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2616 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378683 see above + kinetic energy EKIN = 0.152943 + kin. lattice EKIN_LAT= 0.000000 (temperature 591.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.225739 eV + + + +--------------------------------------- Ionic step 218 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04314 3.90982 4.03801 0.00287 0.00401 0.00070 + in kB 414.58056 400.91023 414.05452 0.29388 0.41160 0.07221 + external pressure = 409.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.16 kB + total pressure = 420.01 kB + Total+kin. 416.286 404.107 439.635 -1.636 -5.991 1.314 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27914 2.33992 1.41291 -0.203694 -1.027485 -0.284034 + 1.01124 0.99946 0.13795 0.203694 1.027485 0.284034 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37529862 eV + + ML energy without entropy= -23.37529862 ML energy(sigma->0) = -23.37529862 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2628 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375299 see above + kinetic energy EKIN = 0.149312 + kin. lattice EKIN_LAT= 0.000000 (temperature 577.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.225987 eV + + + +--------------------------------------- Ionic step 219 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04628 3.90026 4.04013 0.00212 0.00383 0.00046 + in kB 414.90302 399.93015 414.27273 0.21733 0.39245 0.04684 + external pressure = 409.70 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.32 kB + total pressure = 420.03 kB + Total+kin. 417.023 401.697 441.358 -1.413 -5.260 2.911 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27731 2.33969 1.42139 -0.145191 -1.063637 -0.260807 + 1.01455 0.99601 0.14847 0.145191 1.063637 0.260807 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37338064 eV + + ML energy without entropy= -23.37338064 ML energy(sigma->0) = -23.37338064 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2640 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373381 see above + kinetic energy EKIN = 0.144403 + kin. lattice EKIN_LAT= 0.000000 (temperature 558.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.228977 eV + + + +--------------------------------------- Ionic step 220 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04821 3.89547 4.04150 0.00130 0.00363 0.00026 + in kB 415.10067 399.43945 414.41307 0.13371 0.37189 0.02623 + external pressure = 409.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.46 kB + total pressure = 419.11 kB + Total+kin. 417.095 400.501 439.742 -0.754 -4.522 2.257 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27539 2.33875 1.42980 -0.087767 -1.081079 -0.242712 + 1.01767 0.99351 0.15847 0.087767 1.081079 0.242712 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37270330 eV + + ML energy without entropy= -23.37270330 ML energy(sigma->0) = -23.37270330 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2652 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.372703 see above + kinetic energy EKIN = 0.136618 + kin. lattice EKIN_LAT= 0.000000 (temperature 528.46 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.236085 eV + + + +--------------------------------------- Ionic step 221 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04899 3.89542 4.04213 0.00041 0.00345 0.00008 + in kB 415.18090 399.43386 414.47748 0.04174 0.35334 0.00778 + external pressure = 409.70 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.25 kB + total pressure = 418.95 kB + Total+kin. 417.352 400.252 439.246 -0.209 -4.137 1.862 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27326 2.33707 1.43838 -0.027389 -1.080878 -0.230525 + 1.02086 0.99186 0.16813 0.027389 1.080878 0.230525 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37328959 eV + + ML energy without entropy= -23.37328959 ML energy(sigma->0) = -23.37328959 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2664 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373290 see above + kinetic energy EKIN = 0.137515 + kin. lattice EKIN_LAT= 0.000000 (temperature 531.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.235775 eV + + + +--------------------------------------- Ionic step 222 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04843 3.90084 4.04255 -0.00043 0.00314 -0.00008 + in kB 415.12356 399.98940 414.52019 -0.04430 0.32151 -0.00785 + external pressure = 409.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.60 kB + total pressure = 419.48 kB + Total+kin. 417.155 401.051 440.219 0.285 -4.000 2.607 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27151 2.33449 1.44693 0.029656 -1.060024 -0.214102 + 1.02412 0.99116 0.17813 -0.029656 1.060024 0.214102 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37561206 eV + + ML energy without entropy= -23.37561206 ML energy(sigma->0) = -23.37561206 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2676 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375612 see above + kinetic energy EKIN = 0.141617 + kin. lattice EKIN_LAT= 0.000000 (temperature 547.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.233995 eV + + + +--------------------------------------- Ionic step 223 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04652 3.91127 4.04265 -0.00130 0.00275 -0.00022 + in kB 414.92709 401.05857 414.53024 -0.13327 0.28150 -0.02267 + external pressure = 410.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.81 kB + total pressure = 419.98 kB + Total+kin. 417.411 402.852 439.680 0.976 -3.729 2.891 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26956 2.33102 1.45528 0.092860 -1.019076 -0.195485 + 1.02771 0.99135 0.18812 -0.092860 1.019076 0.195485 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37941997 eV + + ML energy without entropy= -23.37941997 ML energy(sigma->0) = -23.37941997 + + MLFF: cpu time 0.0034: real time 0.0036 + LOOP+: cpu time 0.0039: real time 0.0041 + RANDOM_SEED = 688344966 2688 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379420 see above + kinetic energy EKIN = 0.146525 + kin. lattice EKIN_LAT= 0.000000 (temperature 566.78 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.232894 eV + + + +--------------------------------------- Ionic step 224 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04333 3.92432 4.04238 -0.00210 0.00239 -0.00035 + in kB 414.60051 402.39689 414.50287 -0.21542 0.24483 -0.03609 + external pressure = 410.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.25 kB + total pressure = 420.75 kB + Total+kin. 417.427 405.198 439.622 1.189 -4.546 3.554 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26778 2.32670 1.46378 0.158585 -0.965616 -0.180096 + 1.03170 0.99180 0.19797 -0.158585 0.965616 0.180096 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38368438 eV + + ML energy without entropy= -23.38368438 ML energy(sigma->0) = -23.38368438 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2700 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383684 see above + kinetic energy EKIN = 0.151962 + kin. lattice EKIN_LAT= 0.000000 (temperature 587.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.231722 eV + + + +--------------------------------------- Ionic step 225 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03879 3.93916 4.04218 -0.00280 0.00197 -0.00045 + in kB 414.13507 403.91912 414.48281 -0.28741 0.20187 -0.04646 + external pressure = 410.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.55 kB + total pressure = 421.40 kB + Total+kin. 417.499 407.223 439.476 1.492 -3.651 4.903 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26632 2.32213 1.47202 0.227014 -0.901066 -0.159907 + 1.03623 0.99297 0.20800 -0.227014 0.901066 0.159907 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38819027 eV + + ML energy without entropy= -23.38819027 ML energy(sigma->0) = -23.38819027 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2712 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388190 see above + kinetic energy EKIN = 0.155818 + kin. lattice EKIN_LAT= 0.000000 (temperature 602.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.232372 eV + + + +--------------------------------------- Ionic step 226 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03292 3.95741 4.04160 -0.00328 0.00157 -0.00053 + in kB 413.53329 405.79003 414.42266 -0.33644 0.16122 -0.05442 + external pressure = 411.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.80 kB + total pressure = 422.05 kB + Total+kin. 416.706 411.000 438.432 2.293 -3.483 4.402 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26479 2.31660 1.48020 0.294378 -0.814733 -0.142121 + 1.04059 0.99509 0.21774 -0.294378 0.814733 0.142121 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39345818 eV + + ML energy without entropy= -23.39345818 ML energy(sigma->0) = -23.39345818 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2724 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393458 see above + kinetic energy EKIN = 0.161210 + kin. lattice EKIN_LAT= 0.000000 (temperature 623.58 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.232248 eV + + + +--------------------------------------- Ionic step 227 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02535 3.97486 4.04106 -0.00365 0.00125 -0.00061 + in kB 412.75705 407.57958 414.36756 -0.37474 0.12792 -0.06253 + external pressure = 411.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.26 kB + total pressure = 422.83 kB + Total+kin. 416.922 413.305 438.254 2.678 -3.703 5.250 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26326 2.31083 1.48853 0.369857 -0.723264 -0.127989 + 1.04567 0.99741 0.22731 -0.369857 0.723264 0.127989 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39764743 eV + + ML energy without entropy= -23.39764743 ML energy(sigma->0) = -23.39764743 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2736 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397647 see above + kinetic energy EKIN = 0.163255 + kin. lattice EKIN_LAT= 0.000000 (temperature 631.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.234393 eV + + + +--------------------------------------- Ionic step 228 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01780 3.99136 4.04072 -0.00369 0.00090 -0.00061 + in kB 411.98244 409.27125 414.33233 -0.37838 0.09269 -0.06277 + external pressure = 411.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.09 kB + total pressure = 422.95 kB + Total+kin. 415.026 416.126 437.705 2.201 -4.131 4.909 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26213 2.30444 1.49649 0.433000 -0.624488 -0.108217 + 1.05005 0.99972 0.23702 -0.433000 0.624488 0.108217 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40150270 eV + + ML energy without entropy= -23.40150270 ML energy(sigma->0) = -23.40150270 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2748 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.401503 see above + kinetic energy EKIN = 0.167163 + kin. lattice EKIN_LAT= 0.000000 (temperature 646.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.234339 eV + + + +--------------------------------------- Ionic step 229 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01101 4.00763 4.04025 -0.00333 0.00059 -0.00056 + in kB 411.28624 410.94006 414.28427 -0.34188 0.06055 -0.05726 + external pressure = 412.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.82 kB + total pressure = 423.99 kB + Total+kin. 413.458 420.125 438.375 1.817 -4.303 4.970 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26168 2.29716 1.50455 0.481706 -0.507861 -0.087523 + 1.05385 1.00269 0.24689 -0.481706 0.507861 0.087523 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40554300 eV + + ML energy without entropy= -23.40554300 ML energy(sigma->0) = -23.40554300 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2760 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.405543 see above + kinetic energy EKIN = 0.173658 + kin. lattice EKIN_LAT= 0.000000 (temperature 671.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.231885 eV + + + +--------------------------------------- Ionic step 230 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00518 4.02146 4.03973 -0.00270 0.00037 -0.00051 + in kB 410.68892 412.35776 414.23149 -0.27705 0.03748 -0.05181 + external pressure = 412.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.95 kB + total pressure = 424.38 kB + Total+kin. 412.169 422.704 438.257 1.574 -4.337 4.214 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26148 2.28957 1.51286 0.520102 -0.381606 -0.072521 + 1.05700 1.00618 0.25652 -0.520102 0.381606 0.072521 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40889796 eV + + ML energy without entropy= -23.40889796 ML energy(sigma->0) = -23.40889796 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2772 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.408898 see above + kinetic energy EKIN = 0.176651 + kin. lattice EKIN_LAT= 0.000000 (temperature 683.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.232247 eV + + + +--------------------------------------- Ionic step 231 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00096 4.03188 4.03925 -0.00183 0.00021 -0.00047 + in kB 410.25570 413.42636 414.18232 -0.18771 0.02125 -0.04838 + external pressure = 412.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.23 kB + total pressure = 424.85 kB + Total+kin. 411.039 424.916 438.606 1.128 -4.507 3.216 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26152 2.28172 1.52155 0.546066 -0.246502 -0.063940 + 1.05930 1.01017 0.26596 -0.546066 0.246502 0.063940 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41146040 eV + + ML energy without entropy= -23.41146040 ML energy(sigma->0) = -23.41146040 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0038 + RANDOM_SEED = 688344966 2784 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.411460 see above + kinetic energy EKIN = 0.185305 + kin. lattice EKIN_LAT= 0.000000 (temperature 716.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.226155 eV + + + +--------------------------------------- Ionic step 232 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99686 4.03823 4.03917 -0.00078 0.00007 -0.00042 + in kB 409.83542 414.07746 414.17423 -0.08041 0.00727 -0.04287 + external pressure = 412.70 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.12 kB + total pressure = 425.82 kB + Total+kin. 410.446 427.248 439.756 1.630 -4.468 2.432 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26120 2.27342 1.53038 0.572605 -0.100725 -0.053740 + 1.06130 1.01461 0.27568 -0.572605 0.100725 0.053740 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41242932 eV + + ML energy without entropy= -23.41242932 ML energy(sigma->0) = -23.41242932 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2796 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.412429 see above + kinetic energy EKIN = 0.198198 + kin. lattice EKIN_LAT= 0.000000 (temperature 766.66 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.214231 eV + + + +--------------------------------------- Ionic step 233 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99420 4.03935 4.03944 0.00042 -0.00003 -0.00036 + in kB 409.56257 414.19199 414.20109 0.04284 -0.00313 -0.03704 + external pressure = 412.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.00 kB + total pressure = 426.65 kB + Total+kin. 410.142 428.961 440.852 0.881 -5.653 3.251 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26153 2.26446 1.53946 0.591095 0.051972 -0.044932 + 1.06325 1.01900 0.28553 -0.591095 -0.051972 0.044932 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41184788 eV + + ML energy without entropy= -23.41184788 ML energy(sigma->0) = -23.41184788 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2808 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.411848 see above + kinetic energy EKIN = 0.202292 + kin. lattice EKIN_LAT= 0.000000 (temperature 782.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.209555 eV + + + +--------------------------------------- Ionic step 234 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99438 4.03501 4.03990 0.00160 -0.00010 -0.00032 + in kB 409.58063 413.74746 414.24899 0.16369 -0.01056 -0.03278 + external pressure = 412.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.69 kB + total pressure = 426.22 kB + Total+kin. 409.904 427.701 441.051 -0.482 -6.646 2.911 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26250 2.25557 1.54874 0.592530 0.197936 -0.039800 + 1.06436 1.02288 0.29526 -0.592530 -0.197936 0.039800 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41019074 eV + + ML energy without entropy= -23.41019074 ML energy(sigma->0) = -23.41019074 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2820 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410191 see above + kinetic energy EKIN = 0.193941 + kin. lattice EKIN_LAT= 0.000000 (temperature 750.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.216250 eV + + + +--------------------------------------- Ionic step 235 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99607 4.02551 4.04070 0.00275 -0.00017 -0.00029 + in kB 409.75434 412.77272 414.33121 0.28161 -0.01699 -0.02977 + external pressure = 412.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.84 kB + total pressure = 425.13 kB + Total+kin. 410.107 427.008 438.272 -1.057 -6.956 2.781 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26382 2.24649 1.55759 0.586380 0.343631 -0.036802 + 1.06516 1.02657 0.30437 -0.586380 -0.343631 0.036802 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40705163 eV + + ML energy without entropy= -23.40705163 ML energy(sigma->0) = -23.40705163 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 2832 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.407052 see above + kinetic energy EKIN = 0.188944 + kin. lattice EKIN_LAT= 0.000000 (temperature 730.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.218108 eV + + + +--------------------------------------- Ionic step 236 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99915 4.01081 4.04187 0.00383 -0.00022 -0.00026 + in kB 410.07048 411.26607 414.45064 0.39283 -0.02262 -0.02678 + external pressure = 411.93 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.00 kB + total pressure = 424.93 kB + Total+kin. 410.784 425.316 438.694 -1.760 -6.657 3.835 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26583 2.23755 1.56652 0.573325 0.489272 -0.034279 + 1.06605 1.03041 0.31352 -0.573325 -0.489272 0.034279 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40238339 eV + + ML energy without entropy= -23.40238339 ML energy(sigma->0) = -23.40238339 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2844 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402383 see above + kinetic energy EKIN = 0.188897 + kin. lattice EKIN_LAT= 0.000000 (temperature 730.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.213486 eV + + + +--------------------------------------- Ionic step 237 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00466 3.99217 4.04319 0.00466 -0.00025 -0.00021 + in kB 410.63486 409.35404 414.58561 0.47798 -0.02561 -0.02203 + external pressure = 411.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.86 kB + total pressure = 424.38 kB + Total+kin. 411.691 421.931 439.523 -2.819 -6.535 3.720 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26849 2.22904 1.57550 0.544150 0.625818 -0.030166 + 1.06619 1.03390 0.32286 -0.544150 -0.625818 0.030166 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39710921 eV + + ML energy without entropy= -23.39710921 ML energy(sigma->0) = -23.39710921 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2856 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397109 see above + kinetic energy EKIN = 0.191089 + kin. lattice EKIN_LAT= 0.000000 (temperature 739.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.206020 eV + + + +--------------------------------------- Ionic step 238 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01168 3.96932 4.04472 0.00525 -0.00031 -0.00020 + in kB 411.35543 407.01135 414.74278 0.53877 -0.03213 -0.02051 + external pressure = 411.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.30 kB + total pressure = 424.33 kB + Total+kin. 413.100 419.999 439.903 -4.011 -8.191 4.574 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27192 2.22016 1.58475 0.503801 0.759828 -0.030926 + 1.06611 1.03685 0.33203 -0.503801 -0.759828 0.030926 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39074835 eV + + ML energy without entropy= -23.39074835 ML energy(sigma->0) = -23.39074835 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2868 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390748 see above + kinetic energy EKIN = 0.193138 + kin. lattice EKIN_LAT= 0.000000 (temperature 747.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.197610 eV + + + +--------------------------------------- Ionic step 239 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01856 3.94298 4.04654 0.00568 -0.00044 -0.00022 + in kB 412.06057 404.31045 414.92975 0.58285 -0.04555 -0.02217 + external pressure = 410.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.11 kB + total pressure = 423.55 kB + Total+kin. 413.771 416.568 440.301 -3.785 -8.389 4.693 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27531 2.21154 1.59426 0.464006 0.889544 -0.037158 + 1.06605 1.03973 0.34100 -0.464006 -0.889544 0.037158 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38291672 eV + + ML energy without entropy= -23.38291672 ML energy(sigma->0) = -23.38291672 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 2880 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382917 see above + kinetic energy EKIN = 0.185614 + kin. lattice EKIN_LAT= 0.000000 (temperature 717.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.197303 eV + + + +--------------------------------------- Ionic step 240 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02564 3.91524 4.04836 0.00584 -0.00069 -0.00026 + in kB 412.78620 401.46590 415.11668 0.59925 -0.07122 -0.02679 + external pressure = 409.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.29 kB + total pressure = 422.08 kB + Total+kin. 414.560 412.486 439.190 -3.783 -9.199 4.327 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27874 2.20320 1.60385 0.419663 1.007755 -0.050867 + 1.06562 1.04193 0.34938 -0.419663 -1.007755 0.050867 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37457859 eV + + ML energy without entropy= -23.37457859 ML energy(sigma->0) = -23.37457859 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2892 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374579 see above + kinetic energy EKIN = 0.175952 + kin. lattice EKIN_LAT= 0.000000 (temperature 680.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.198627 eV + + + +--------------------------------------- Ionic step 241 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03248 3.88818 4.05007 0.00573 -0.00099 -0.00029 + in kB 413.48829 398.69102 415.29128 0.58719 -0.10132 -0.02967 + external pressure = 409.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.79 kB + total pressure = 420.95 kB + Total+kin. 415.314 407.616 439.917 -3.449 -9.021 3.995 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28217 2.19562 1.61357 0.371921 1.110500 -0.065160 + 1.06489 1.04354 0.35784 -0.371921 -1.110500 0.065160 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36641324 eV + + ML energy without entropy= -23.36641324 ML energy(sigma->0) = -23.36641324 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2904 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.366413 see above + kinetic energy EKIN = 0.168845 + kin. lattice EKIN_LAT= 0.000000 (temperature 653.12 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.197568 eV + + + +--------------------------------------- Ionic step 242 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03937 3.86221 4.05156 0.00527 -0.00134 -0.00030 + in kB 414.19412 396.02821 415.44424 0.53989 -0.13788 -0.03067 + external pressure = 408.56 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.32 kB + total pressure = 419.87 kB + Total+kin. 416.548 403.676 439.394 -3.654 -9.171 4.076 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28599 2.18850 1.62324 0.315401 1.200340 -0.081399 + 1.06376 1.04450 0.36608 -0.315401 -1.200340 0.081399 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35867433 eV + + ML energy without entropy= -23.35867433 ML energy(sigma->0) = -23.35867433 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2916 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358674 see above + kinetic energy EKIN = 0.164241 + kin. lattice EKIN_LAT= 0.000000 (temperature 635.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194433 eV + + + +--------------------------------------- Ionic step 243 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04571 3.83810 4.05305 0.00450 -0.00157 -0.00025 + in kB 414.84450 393.55670 415.59716 0.46114 -0.16075 -0.02607 + external pressure = 408.00 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.17 kB + total pressure = 419.17 kB + Total+kin. 417.472 400.392 439.644 -3.477 -9.278 3.161 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28986 2.18172 1.63256 0.252341 1.277687 -0.088520 + 1.06209 1.04470 0.37476 -0.252341 -1.277687 0.088520 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35153636 eV + + ML energy without entropy= -23.35153636 ML energy(sigma->0) = -23.35153636 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2928 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.351536 see above + kinetic energy EKIN = 0.156251 + kin. lattice EKIN_LAT= 0.000000 (temperature 604.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.195285 eV + + + +--------------------------------------- Ionic step 244 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05077 3.81990 4.05413 0.00345 -0.00175 -0.00019 + in kB 415.36373 391.69016 415.70829 0.35424 -0.17909 -0.01998 + external pressure = 407.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.25 kB + total pressure = 417.84 kB + Total+kin. 418.218 397.331 437.973 -2.865 -9.538 2.705 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29378 2.17565 1.64146 0.185418 1.332852 -0.094011 + 1.06013 1.04363 0.38317 -0.185418 -1.332852 0.094011 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34625480 eV + + ML energy without entropy= -23.34625480 ML energy(sigma->0) = -23.34625480 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2940 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.346255 see above + kinetic energy EKIN = 0.144699 + kin. lattice EKIN_LAT= 0.000000 (temperature 559.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201556 eV + + + +--------------------------------------- Ionic step 245 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05436 3.80712 4.05487 0.00223 -0.00189 -0.00013 + in kB 415.73183 390.37939 415.78374 0.22880 -0.19350 -0.01295 + external pressure = 407.30 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.57 kB + total pressure = 416.87 kB + Total+kin. 418.753 394.404 437.441 -2.232 -8.579 2.594 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29778 2.17068 1.65020 0.116331 1.370149 -0.098421 + 1.05804 1.04205 0.39152 -0.116331 -1.370149 0.098421 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34255495 eV + + ML energy without entropy= -23.34255495 ML energy(sigma->0) = -23.34255495 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2952 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342555 see above + kinetic energy EKIN = 0.137506 + kin. lattice EKIN_LAT= 0.000000 (temperature 531.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.205049 eV + + + +--------------------------------------- Ionic step 246 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05614 3.80290 4.05494 0.00084 -0.00203 -0.00005 + in kB 415.91398 389.94715 415.79078 0.08645 -0.20859 -0.00515 + external pressure = 407.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.31 kB + total pressure = 416.52 kB + Total+kin. 419.468 393.363 436.739 -1.719 -8.600 3.499 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30228 2.16679 1.65888 0.043559 1.382136 -0.104994 + 1.05613 1.03925 0.39962 -0.043559 -1.382136 0.104994 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34151145 eV + + ML energy without entropy= -23.34151145 ML energy(sigma->0) = -23.34151145 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2964 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.341511 see above + kinetic energy EKIN = 0.136403 + kin. lattice EKIN_LAT= 0.000000 (temperature 527.63 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.205109 eV + + + +--------------------------------------- Ionic step 247 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05618 3.80362 4.05461 -0.00068 -0.00222 0.00004 + in kB 415.91823 390.02031 415.75669 -0.07017 -0.22810 0.00459 + external pressure = 407.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.37 kB + total pressure = 416.60 kB + Total+kin. 420.114 393.175 436.512 -1.344 -8.294 3.969 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30718 2.16362 1.66768 -0.035418 1.380112 -0.114983 + 1.05406 1.03590 0.40753 0.035418 -1.380112 0.114983 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34169700 eV + + ML energy without entropy= -23.34169700 ML energy(sigma->0) = -23.34169700 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 2976 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.341697 see above + kinetic energy EKIN = 0.135979 + kin. lattice EKIN_LAT= 0.000000 (temperature 525.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.205718 eV + + + +--------------------------------------- Ionic step 248 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05423 3.81193 4.05380 -0.00207 -0.00233 0.00015 + in kB 415.71801 390.87261 415.67437 -0.21184 -0.23905 0.01522 + external pressure = 407.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.28 kB + total pressure = 416.70 kB + Total+kin. 419.430 394.732 435.933 -0.606 -8.548 3.813 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.31184 2.16127 1.67628 -0.108953 1.356171 -0.122904 + 1.05223 1.03137 0.41544 0.108953 -1.356171 0.122904 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34412606 eV + + ML energy without entropy= -23.34412606 ML energy(sigma->0) = -23.34412606 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 2988 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.344126 see above + kinetic energy EKIN = 0.137830 + kin. lattice EKIN_LAT= 0.000000 (temperature 533.15 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.206296 eV + + + +--------------------------------------- Ionic step 249 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05032 3.82463 4.05275 -0.00347 -0.00240 0.00028 + in kB 415.31686 392.17521 415.56632 -0.35623 -0.24649 0.02844 + external pressure = 407.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.60 kB + total pressure = 417.29 kB + Total+kin. 419.706 395.707 436.447 0.018 -7.545 4.275 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.31692 2.15996 1.68501 -0.188731 1.318803 -0.130858 + 1.05028 1.02667 0.42347 0.188731 -1.318803 0.130858 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34752357 eV + + ML energy without entropy= -23.34752357 ML energy(sigma->0) = -23.34752357 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3000 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.347524 see above + kinetic energy EKIN = 0.144357 + kin. lattice EKIN_LAT= 0.000000 (temperature 558.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.203167 eV + + + +--------------------------------------- Ionic step 250 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04447 3.84234 4.05156 -0.00472 -0.00234 0.00041 + in kB 414.71749 393.99095 415.44479 -0.48398 -0.23972 0.04192 + external pressure = 408.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.17 kB + total pressure = 418.22 kB + Total+kin. 418.962 398.446 437.251 0.732 -7.804 3.898 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.32187 2.15940 1.69369 -0.267934 1.264746 -0.133519 + 1.04826 1.02122 0.43193 0.267934 -1.264746 0.133519 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35221748 eV + + ML energy without entropy= -23.35221748 ML energy(sigma->0) = -23.35221748 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3012 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.352217 see above + kinetic energy EKIN = 0.151583 + kin. lattice EKIN_LAT= 0.000000 (temperature 586.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.200634 eV + + + +--------------------------------------- Ionic step 251 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03707 3.86436 4.05030 -0.00569 -0.00214 0.00052 + in kB 413.95818 396.24882 415.31560 -0.58375 -0.21916 0.05355 + external pressure = 408.51 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.59 kB + total pressure = 419.10 kB + Total+kin. 417.593 401.878 437.836 1.543 -8.005 2.880 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.32632 2.15964 1.70226 -0.343197 1.193843 -0.130326 + 1.04611 1.01506 0.44079 0.343197 -1.193843 0.130326 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35809296 eV + + ML energy without entropy= -23.35809296 ML energy(sigma->0) = -23.35809296 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3024 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358093 see above + kinetic energy EKIN = 0.159366 + kin. lattice EKIN_LAT= 0.000000 (temperature 616.45 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.198727 eV + + + +--------------------------------------- Ionic step 252 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02772 3.88955 4.04865 -0.00647 -0.00204 0.00068 + in kB 412.99960 398.83210 415.14579 -0.66333 -0.20930 0.07010 + external pressure = 408.99 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.23 kB + total pressure = 420.22 kB + Total+kin. 416.779 405.914 437.969 2.503 -7.631 2.715 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33070 2.16058 1.71125 -0.421747 1.107085 -0.135504 + 1.04359 1.00822 0.44933 0.421747 -1.107085 0.135504 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36435480 eV + + ML energy without entropy= -23.36435480 ML energy(sigma->0) = -23.36435480 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3036 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.364355 see above + kinetic energy EKIN = 0.164901 + kin. lattice EKIN_LAT= 0.000000 (temperature 637.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199454 eV + + + +--------------------------------------- Ionic step 253 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01817 3.91643 4.04700 -0.00678 -0.00184 0.00081 + in kB 412.02072 401.58869 414.97721 -0.69556 -0.18888 0.08348 + external pressure = 409.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.36 kB + total pressure = 420.89 kB + Total+kin. 414.782 409.721 438.162 2.514 -7.038 2.481 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33452 2.16249 1.72010 -0.488294 1.005674 -0.135956 + 1.04159 1.00107 0.45815 0.488294 -1.005674 0.135956 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37127863 eV + + ML energy without entropy= -23.37127863 ML energy(sigma->0) = -23.37127863 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3048 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371279 see above + kinetic energy EKIN = 0.172908 + kin. lattice EKIN_LAT= 0.000000 (temperature 668.83 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.198371 eV + + + +--------------------------------------- Ionic step 254 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00773 3.94248 4.04556 -0.00684 -0.00161 0.00094 + in kB 410.95007 404.25961 414.82942 -0.70170 -0.16524 0.09621 + external pressure = 410.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.29 kB + total pressure = 422.31 kB + Total+kin. 413.700 413.476 439.740 2.646 -7.651 2.750 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33839 2.16463 1.72921 -0.554103 0.896429 -0.134871 + 1.03970 0.99348 0.46737 0.554103 -0.896429 0.134871 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37753959 eV + + ML energy without entropy= -23.37753959 ML energy(sigma->0) = -23.37753959 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3060 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377540 see above + kinetic energy EKIN = 0.178241 + kin. lattice EKIN_LAT= 0.000000 (temperature 689.46 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199299 eV + + + +--------------------------------------- Ionic step 255 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99655 3.96997 4.04403 -0.00648 -0.00136 0.00107 + in kB 409.80388 407.07827 414.67215 -0.66417 -0.13897 0.10960 + external pressure = 410.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.15 kB + total pressure = 422.67 kB + Total+kin. 412.170 419.329 436.513 3.649 -6.799 1.693 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34177 2.16790 1.73778 -0.617174 0.763902 -0.134638 + 1.03758 0.98500 0.47596 0.617174 -0.763902 0.134638 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38407090 eV + + ML energy without entropy= -23.38407090 ML energy(sigma->0) = -23.38407090 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3072 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384071 see above + kinetic energy EKIN = 0.183334 + kin. lattice EKIN_LAT= 0.000000 (temperature 709.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.200737 eV + + + +--------------------------------------- Ionic step 256 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98557 3.99509 4.04270 -0.00572 -0.00108 0.00119 + in kB 408.67793 409.65368 414.53562 -0.58605 -0.11120 0.12235 + external pressure = 410.96 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.93 kB + total pressure = 423.89 kB + Total+kin. 410.587 424.092 436.991 3.836 -7.114 1.230 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34470 2.17161 1.74647 -0.674478 0.618278 -0.134602 + 1.03551 0.97587 0.48467 0.674478 -0.618278 0.134602 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38972861 eV + + ML energy without entropy= -23.38972861 ML energy(sigma->0) = -23.38972861 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3084 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389729 see above + kinetic energy EKIN = 0.190142 + kin. lattice EKIN_LAT= 0.000000 (temperature 735.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199587 eV + + + +--------------------------------------- Ionic step 257 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97452 4.01662 4.04202 -0.00457 -0.00074 0.00122 + in kB 407.54484 411.86151 414.46573 -0.46911 -0.07568 0.12504 + external pressure = 411.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.10 kB + total pressure = 424.39 kB + Total+kin. 409.272 429.181 434.730 4.272 -8.276 0.532 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34739 2.17566 1.75429 -0.729329 0.458410 -0.124926 + 1.03340 0.96585 0.49335 0.729329 -0.458410 0.124926 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39404950 eV + + ML energy without entropy= -23.39404950 ML energy(sigma->0) = -23.39404950 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3096 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394049 see above + kinetic energy EKIN = 0.192487 + kin. lattice EKIN_LAT= 0.000000 (temperature 744.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201562 eV + + + +--------------------------------------- Ionic step 258 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96384 4.03233 4.04188 -0.00314 -0.00043 0.00120 + in kB 406.44993 413.47220 414.45199 -0.32151 -0.04366 0.12350 + external pressure = 411.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.22 kB + total pressure = 424.68 kB + Total+kin. 407.981 432.244 433.820 4.343 -9.019 0.260 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34984 2.17959 1.76186 -0.780986 0.293568 -0.113704 + 1.03134 0.95531 0.50190 0.780986 -0.293568 0.113704 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39618881 eV + + ML energy without entropy= -23.39618881 ML energy(sigma->0) = -23.39618881 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3108 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396189 see above + kinetic energy EKIN = 0.196778 + kin. lattice EKIN_LAT= 0.000000 (temperature 761.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199410 eV + + + +--------------------------------------- Ionic step 259 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95329 4.04165 4.04227 -0.00143 -0.00017 0.00119 + in kB 405.36812 414.42785 414.49156 -0.14633 -0.01701 0.12212 + external pressure = 411.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.69 kB + total pressure = 425.12 kB + Total+kin. 406.840 434.310 434.207 4.850 -9.497 -0.445 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35194 2.18338 1.76961 -0.831490 0.125441 -0.104746 + 1.02898 0.94437 0.51044 0.831490 -0.125441 0.104746 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39577550 eV + + ML energy without entropy= -23.39577550 ML energy(sigma->0) = -23.39577550 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3120 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395776 see above + kinetic energy EKIN = 0.201338 + kin. lattice EKIN_LAT= 0.000000 (temperature 778.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194437 eV + + + +--------------------------------------- Ionic step 260 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94462 4.04407 4.04329 0.00048 0.00004 0.00104 + in kB 404.47838 414.67682 414.59644 0.04898 0.00447 0.10698 + external pressure = 411.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.86 kB + total pressure = 425.11 kB + Total+kin. 405.493 434.133 435.695 4.285 -10.651 -1.025 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35348 2.18702 1.77724 -0.872740 -0.039958 -0.087208 + 1.02687 0.93351 0.51960 0.872740 0.039958 0.087208 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39342864 eV + + ML energy without entropy= -23.39342864 ML energy(sigma->0) = -23.39342864 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3132 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393429 see above + kinetic energy EKIN = 0.203842 + kin. lattice EKIN_LAT= 0.000000 (temperature 788.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.189586 eV + + + +--------------------------------------- Ionic step 261 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93845 4.03975 4.04474 0.00254 0.00016 0.00076 + in kB 403.84594 414.23290 414.74511 0.26082 0.01626 0.07842 + external pressure = 410.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.03 kB + total pressure = 424.97 kB + Total+kin. 404.465 433.752 436.705 3.717 -11.587 -1.650 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35433 2.19062 1.78467 -0.902991 -0.205178 -0.061962 + 1.02501 0.92262 0.52924 0.902991 0.205178 0.061962 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38941567 eV + + ML energy without entropy= -23.38941567 ML energy(sigma->0) = -23.38941567 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3144 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389416 see above + kinetic energy EKIN = 0.200044 + kin. lattice EKIN_LAT= 0.000000 (temperature 773.80 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.189371 eV + + + +--------------------------------------- Ionic step 262 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93740 4.02925 4.04610 0.00453 0.00016 0.00045 + in kB 403.73813 413.15639 414.88486 0.46415 0.01683 0.04619 + external pressure = 410.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.37 kB + total pressure = 423.97 kB + Total+kin. 403.867 430.642 437.389 1.808 -11.172 -1.441 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35419 2.19398 1.79219 -0.911388 -0.360957 -0.036452 + 1.02409 0.91230 0.53899 0.911388 0.360957 0.036452 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38493952 eV + + ML energy without entropy= -23.38493952 ML energy(sigma->0) = -23.38493952 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3156 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384940 see above + kinetic energy EKIN = 0.193463 + kin. lattice EKIN_LAT= 0.000000 (temperature 748.34 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.191477 eV + + + +--------------------------------------- Ionic step 263 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93935 4.01415 4.04744 0.00631 0.00005 0.00009 + in kB 403.93797 411.60796 415.02205 0.64752 0.00463 0.00892 + external pressure = 410.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.11 kB + total pressure = 423.30 kB + Total+kin. 404.081 427.229 438.587 1.115 -11.754 -1.719 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35337 2.19672 1.79972 -0.907730 -0.504402 -0.007149 + 1.02354 0.90241 0.54909 0.907730 0.504402 0.007149 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37977728 eV + + ML energy without entropy= -23.37977728 ML energy(sigma->0) = -23.37977728 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3168 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379777 see above + kinetic energy EKIN = 0.190768 + kin. lattice EKIN_LAT= 0.000000 (temperature 737.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.189010 eV + + + +--------------------------------------- Ionic step 264 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94549 3.99494 4.04851 0.00784 -0.00022 -0.00032 + in kB 404.56787 409.63857 415.13191 0.80366 -0.02260 -0.03276 + external pressure = 409.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.02 kB + total pressure = 422.80 kB + Total+kin. 405.172 423.890 439.337 0.300 -11.977 -2.494 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.35136 2.19919 1.80711 -0.886238 -0.639848 0.027341 + 1.02338 0.89293 0.55951 0.886238 0.639848 -0.027341 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37456281 eV + + ML energy without entropy= -23.37456281 ML energy(sigma->0) = -23.37456281 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3180 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374563 see above + kinetic energy EKIN = 0.194684 + kin. lattice EKIN_LAT= 0.000000 (temperature 753.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.179878 eV + + + +--------------------------------------- Ionic step 265 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95474 3.97112 4.04947 0.00913 -0.00058 -0.00065 + in kB 405.51606 407.19579 415.22990 0.93646 -0.05943 -0.06630 + external pressure = 409.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.62 kB + total pressure = 422.93 kB + Total+kin. 406.494 421.338 440.973 -0.738 -12.006 -2.144 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34885 2.20168 1.81494 -0.851115 -0.774619 0.058786 + 1.02391 0.88349 0.57011 0.851115 0.774619 -0.058786 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36865085 eV + + ML energy without entropy= -23.36865085 ML energy(sigma->0) = -23.36865085 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3192 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.368651 see above + kinetic energy EKIN = 0.202449 + kin. lattice EKIN_LAT= 0.000000 (temperature 783.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166202 eV + + + +--------------------------------------- Ionic step 266 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96629 3.94416 4.05010 0.01007 -0.00113 -0.00099 + in kB 406.70084 404.43183 415.29482 1.03303 -0.11591 -0.10118 + external pressure = 408.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.09 kB + total pressure = 422.90 kB + Total+kin. 408.286 418.248 442.152 -1.194 -13.477 -2.082 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34573 2.20357 1.82261 -0.804202 -0.902467 0.097210 + 1.02487 0.87403 0.58116 0.804202 0.902467 -0.097210 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36224331 eV + + ML energy without entropy= -23.36224331 ML energy(sigma->0) = -23.36224331 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3204 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.362243 see above + kinetic energy EKIN = 0.203637 + kin. lattice EKIN_LAT= 0.000000 (temperature 787.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158606 eV + + + +--------------------------------------- Ionic step 267 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97938 3.91563 4.05048 0.01059 -0.00177 -0.00122 + in kB 408.04337 401.50661 415.33310 1.08620 -0.18156 -0.12521 + external pressure = 408.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.78 kB + total pressure = 422.08 kB + Total+kin. 410.499 413.576 442.155 -1.276 -12.767 -2.887 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.34181 2.20516 1.83041 -0.746854 -1.019849 0.132919 + 1.02596 0.86515 0.59211 0.746854 1.019849 -0.132919 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35570420 eV + + ML energy without entropy= -23.35570420 ML energy(sigma->0) = -23.35570420 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3216 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.355704 see above + kinetic energy EKIN = 0.199406 + kin. lattice EKIN_LAT= 0.000000 (temperature 771.33 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156298 eV + + + +--------------------------------------- Ionic step 268 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99525 3.88826 4.05047 0.01041 -0.00241 -0.00130 + in kB 409.67011 398.70003 415.33305 1.06747 -0.24729 -0.13322 + external pressure = 407.90 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.57 kB + total pressure = 421.47 kB + Total+kin. 414.280 408.797 441.337 -1.490 -12.282 -3.882 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33648 2.20588 1.83838 -0.667638 -1.119852 0.162334 + 1.02759 0.85693 0.60268 0.667638 1.119852 -0.162334 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35067908 eV + + ML energy without entropy= -23.35067908 ML energy(sigma->0) = -23.35067908 + + MLFF: cpu time 0.0034: real time 0.0036 + LOOP+: cpu time 0.0039: real time 0.0041 + RANDOM_SEED = 688344966 3228 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.350679 see above + kinetic energy EKIN = 0.192405 + kin. lattice EKIN_LAT= 0.000000 (temperature 744.25 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158274 eV + + + +--------------------------------------- Ionic step 269 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01081 3.86144 4.05054 0.00978 -0.00302 -0.00126 + in kB 411.26582 395.94950 415.34009 1.00237 -0.31006 -0.12887 + external pressure = 407.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.76 kB + total pressure = 420.28 kB + Total+kin. 416.675 404.954 439.213 -1.602 -11.485 -3.723 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.33080 2.20615 1.84625 -0.579697 -1.209606 0.185620 + 1.02965 0.84915 0.61262 0.579697 1.209606 -0.185620 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34576753 eV + + ML energy without entropy= -23.34576753 ML energy(sigma->0) = -23.34576753 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3240 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.345768 see above + kinetic energy EKIN = 0.185472 + kin. lattice EKIN_LAT= 0.000000 (temperature 717.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160296 eV + + + +--------------------------------------- Ionic step 270 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02477 3.83917 4.05058 0.00868 -0.00353 -0.00112 + in kB 412.69772 393.66593 415.34417 0.89016 -0.36146 -0.11508 + external pressure = 407.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.65 kB + total pressure = 419.89 kB + Total+kin. 418.879 401.417 439.360 -0.521 -11.807 -4.523 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.32470 2.20522 1.85450 -0.486461 -1.278978 0.201986 + 1.03177 0.84198 0.62231 0.486461 1.278978 -0.201986 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34210579 eV + + ML energy without entropy= -23.34210579 ML energy(sigma->0) = -23.34210579 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3252 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342106 see above + kinetic energy EKIN = 0.185019 + kin. lattice EKIN_LAT= 0.000000 (temperature 715.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.157087 eV + + + +--------------------------------------- Ionic step 271 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03744 3.82343 4.05026 0.00701 -0.00394 -0.00092 + in kB 413.99664 392.05246 415.31128 0.71907 -0.40445 -0.09422 + external pressure = 407.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.72 kB + total pressure = 419.84 kB + Total+kin. 421.776 398.248 439.497 0.158 -11.654 -4.465 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.31802 2.20323 1.86290 -0.379208 -1.325286 0.215649 + 1.03455 0.83583 0.63193 0.379208 1.325286 -0.215649 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34053720 eV + + ML energy without entropy= -23.34053720 ML energy(sigma->0) = -23.34053720 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3264 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.340537 see above + kinetic energy EKIN = 0.179660 + kin. lattice EKIN_LAT= 0.000000 (temperature 694.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160877 eV + + + +--------------------------------------- Ionic step 272 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04744 3.81436 4.04995 0.00492 -0.00417 -0.00065 + in kB 415.02237 391.12229 415.27883 0.50478 -0.42796 -0.06617 + external pressure = 407.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.92 kB + total pressure = 419.07 kB + Total+kin. 423.677 395.805 437.716 0.365 -10.338 -3.331 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.31138 2.20056 1.87131 -0.261271 -1.350804 0.221981 + 1.03832 0.83089 0.64090 0.261271 1.350804 -0.221981 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34070348 eV + + ML energy without entropy= -23.34070348 ML energy(sigma->0) = -23.34070348 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3276 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.340703 see above + kinetic energy EKIN = 0.177730 + kin. lattice EKIN_LAT= 0.000000 (temperature 687.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.162973 eV + + + +--------------------------------------- Ionic step 273 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05358 3.81341 4.04945 0.00259 -0.00424 -0.00034 + in kB 415.65195 391.02413 415.22749 0.26527 -0.43493 -0.03505 + external pressure = 407.30 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.45 kB + total pressure = 419.75 kB + Total+kin. 425.163 396.350 437.727 1.968 -11.381 -3.605 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30446 2.19639 1.87992 -0.137241 -1.352664 0.224224 + 1.04236 0.82659 0.64970 0.137241 1.352664 -0.224224 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34265957 eV + + ML energy without entropy= -23.34265957 ML energy(sigma->0) = -23.34265957 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3288 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342660 see above + kinetic energy EKIN = 0.181750 + kin. lattice EKIN_LAT= 0.000000 (temperature 703.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160910 eV + + + +--------------------------------------- Ionic step 274 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05542 3.81909 4.04866 0.00023 -0.00424 -0.00003 + in kB 415.84031 391.60750 415.14722 0.02360 -0.43504 -0.00322 + external pressure = 407.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.44 kB + total pressure = 419.97 kB + Total+kin. 425.591 396.612 437.722 3.220 -10.836 -3.928 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29736 2.19157 1.88852 -0.012388 -1.335439 0.226988 + 1.04627 0.82335 0.65854 0.012388 1.335439 -0.226988 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34555884 eV + + ML energy without entropy= -23.34555884 ML energy(sigma->0) = -23.34555884 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3300 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.345559 see above + kinetic energy EKIN = 0.182924 + kin. lattice EKIN_LAT= 0.000000 (temperature 707.58 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.162635 eV + + + +--------------------------------------- Ionic step 275 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05289 3.83243 4.04740 -0.00199 -0.00420 0.00029 + in kB 415.58045 392.97453 415.01806 -0.20385 -0.43033 0.02979 + external pressure = 407.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.62 kB + total pressure = 420.48 kB + Total+kin. 425.278 399.078 437.088 4.982 -10.930 -4.286 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29012 2.18559 1.89692 0.110526 -1.295243 0.232222 + 1.04986 0.82102 0.66739 -0.110526 1.295243 -0.232222 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34972410 eV + + ML energy without entropy= -23.34972410 ML energy(sigma->0) = -23.34972410 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3312 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.349724 see above + kinetic energy EKIN = 0.186133 + kin. lattice EKIN_LAT= 0.000000 (temperature 719.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.163591 eV + + + +--------------------------------------- Ionic step 276 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04602 3.85253 4.04599 -0.00401 -0.00402 0.00064 + in kB 414.87617 395.03596 414.87283 -0.41142 -0.41235 0.06552 + external pressure = 408.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.88 kB + total pressure = 421.14 kB + Total+kin. 424.835 402.476 436.103 6.502 -10.657 -4.436 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28276 2.17863 1.90524 0.234992 -1.232473 0.235518 + 1.05346 0.81973 0.67598 -0.234992 1.232473 -0.235518 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35492842 eV + + ML energy without entropy= -23.35492842 ML energy(sigma->0) = -23.35492842 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3324 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.354928 see above + kinetic energy EKIN = 0.186529 + kin. lattice EKIN_LAT= 0.000000 (temperature 721.52 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.168399 eV + + + +--------------------------------------- Ionic step 277 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03509 3.87791 4.04508 -0.00567 -0.00357 0.00096 + in kB 413.75554 397.63882 414.78025 -0.58166 -0.36650 0.09847 + external pressure = 408.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.70 kB + total pressure = 421.43 kB + Total+kin. 423.430 405.498 435.360 7.438 -9.412 -5.239 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27546 2.17136 1.91394 0.357342 -1.148333 0.227101 + 1.05692 0.82001 0.68392 -0.357342 1.148333 -0.227101 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36091804 eV + + ML energy without entropy= -23.36091804 ML energy(sigma->0) = -23.36091804 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3336 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360918 see above + kinetic energy EKIN = 0.188580 + kin. lattice EKIN_LAT= 0.000000 (temperature 729.45 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.172338 eV + + + +--------------------------------------- Ionic step 278 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02110 3.90565 4.04434 -0.00685 -0.00307 0.00124 + in kB 412.32107 400.48252 414.70381 -0.70212 -0.31456 0.12750 + external pressure = 409.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.11 kB + total pressure = 422.27 kB + Total+kin. 421.163 409.828 435.833 8.022 -9.506 -5.547 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26840 2.16349 1.92284 0.473180 -1.048847 0.216310 + 1.06002 0.82104 0.69186 -0.473180 1.048847 -0.216310 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36667897 eV + + ML energy without entropy= -23.36667897 ML energy(sigma->0) = -23.36667897 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3348 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.366679 see above + kinetic energy EKIN = 0.190693 + kin. lattice EKIN_LAT= 0.000000 (temperature 737.63 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.175986 eV + + + +--------------------------------------- Ionic step 279 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00435 3.93532 4.04395 -0.00749 -0.00247 0.00145 + in kB 410.60318 403.52549 414.66387 -0.76847 -0.25301 0.14911 + external pressure = 409.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.02 kB + total pressure = 422.61 kB + Total+kin. 419.159 414.833 433.853 8.991 -9.124 -6.233 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26129 2.15500 1.93160 0.584541 -0.930743 0.199240 + 1.06269 0.82306 0.69911 -0.584541 0.930743 -0.199240 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37222968 eV + + ML energy without entropy= -23.37222968 ML energy(sigma->0) = -23.37222968 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3360 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.372230 see above + kinetic energy EKIN = 0.189231 + kin. lattice EKIN_LAT= 0.000000 (temperature 731.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.182999 eV + + + +--------------------------------------- Ionic step 280 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98665 3.96454 4.04439 -0.00750 -0.00171 0.00144 + in kB 408.78882 406.52157 414.70944 -0.76929 -0.17533 0.14733 + external pressure = 410.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.94 kB + total pressure = 422.94 kB + Total+kin. 415.820 419.116 433.889 8.635 -9.292 -6.987 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25475 2.14635 1.94105 0.683669 -0.797295 0.163962 + 1.06484 0.82624 0.70545 -0.683669 0.797295 -0.163962 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37750541 eV + + ML energy without entropy= -23.37750541 ML energy(sigma->0) = -23.37750541 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 3372 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377505 see above + kinetic energy EKIN = 0.194262 + kin. lattice EKIN_LAT= 0.000000 (temperature 751.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.183244 eV + + + +--------------------------------------- Ionic step 281 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96770 3.99148 4.04476 -0.00698 -0.00111 0.00136 + in kB 406.84517 409.28390 414.74753 -0.71525 -0.11399 0.13915 + external pressure = 410.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.64 kB + total pressure = 423.93 kB + Total+kin. 413.384 423.807 434.613 8.997 -9.298 -6.791 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24841 2.13717 1.95048 0.778257 -0.651545 0.132842 + 1.06680 0.82994 0.71214 -0.778257 0.651545 -0.132842 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38116573 eV + + ML energy without entropy= -23.38116573 ML energy(sigma->0) = -23.38116573 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3384 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.381166 see above + kinetic energy EKIN = 0.207359 + kin. lattice EKIN_LAT= 0.000000 (temperature 802.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.173807 eV + + + +--------------------------------------- Ionic step 282 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94996 4.01510 4.04520 -0.00578 -0.00061 0.00113 + in kB 405.02662 411.70618 414.79255 -0.59267 -0.06255 0.11630 + external pressure = 410.51 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.76 kB + total pressure = 425.27 kB + Total+kin. 410.415 428.970 436.421 8.781 -10.039 -7.476 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24248 2.12732 1.96039 0.858153 -0.489752 0.098658 + 1.06790 0.83433 0.71904 -0.858153 0.489752 -0.098658 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38390137 eV + + ML energy without entropy= -23.38390137 ML energy(sigma->0) = -23.38390137 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3396 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383901 see above + kinetic energy EKIN = 0.218754 + kin. lattice EKIN_LAT= 0.000000 (temperature 846.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.165147 eV + + + +--------------------------------------- Ionic step 283 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93257 4.03360 4.04596 -0.00401 -0.00021 0.00070 + in kB 403.24344 413.60239 414.87042 -0.41075 -0.02201 0.07191 + external pressure = 410.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.19 kB + total pressure = 425.76 kB + Total+kin. 407.884 433.830 435.560 8.920 -11.053 -7.238 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23697 2.11679 1.97042 0.931614 -0.312526 0.055299 + 1.06886 0.83936 0.72527 -0.931614 0.312526 -0.055299 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38464793 eV + + ML energy without entropy= -23.38464793 ML energy(sigma->0) = -23.38464793 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3408 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384648 see above + kinetic energy EKIN = 0.222436 + kin. lattice EKIN_LAT= 0.000000 (temperature 860.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.162212 eV + + + +--------------------------------------- Ionic step 284 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91770 4.04452 4.04675 -0.00179 -0.00001 0.00011 + in kB 401.71845 414.72238 414.95154 -0.18351 -0.00134 0.01138 + external pressure = 410.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.25 kB + total pressure = 425.71 kB + Total+kin. 405.188 435.829 436.112 7.879 -11.636 -6.831 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23216 2.10605 1.98068 0.991803 -0.131021 0.008141 + 1.06938 0.84455 0.73139 -0.991803 0.131021 -0.008141 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38318605 eV + + ML energy without entropy= -23.38318605 ML energy(sigma->0) = -23.38318605 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3420 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383186 see above + kinetic energy EKIN = 0.221228 + kin. lattice EKIN_LAT= 0.000000 (temperature 855.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.161958 eV + + + +--------------------------------------- Ionic step 285 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90812 4.04702 4.04730 0.00084 -0.00003 -0.00052 + in kB 400.73601 414.97836 415.00700 0.08581 -0.00269 -0.05322 + external pressure = 410.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.06 kB + total pressure = 425.30 kB + Total+kin. 403.118 437.806 434.966 6.147 -11.308 -6.385 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22819 2.09498 1.99060 1.030149 0.058923 -0.036552 + 1.06883 0.85016 0.73739 -1.030149 -0.058923 0.036552 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38027217 eV + + ML energy without entropy= -23.38027217 ML energy(sigma->0) = -23.38027217 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3432 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380272 see above + kinetic energy EKIN = 0.218901 + kin. lattice EKIN_LAT= 0.000000 (temperature 846.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.161371 eV + + + +--------------------------------------- Ionic step 286 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90268 4.04066 4.04784 0.00358 -0.00023 -0.00110 + in kB 400.17844 414.32670 415.06320 0.36729 -0.02312 -0.11232 + external pressure = 409.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.90 kB + total pressure = 424.76 kB + Total+kin. 401.626 436.932 435.724 4.638 -11.287 -5.345 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22519 2.08384 2.00049 1.053565 0.246197 -0.075765 + 1.06796 0.85547 0.74383 -1.053565 -0.246197 0.075765 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37535017 eV + + ML energy without entropy= -23.37535017 ML energy(sigma->0) = -23.37535017 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3444 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375350 see above + kinetic energy EKIN = 0.213798 + kin. lattice EKIN_LAT= 0.000000 (temperature 827.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.161552 eV + + + +--------------------------------------- Ionic step 287 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90245 4.02564 4.04823 0.00632 -0.00061 -0.00168 + in kB 400.15448 412.78688 415.10238 0.64754 -0.06237 -0.17175 + external pressure = 409.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.36 kB + total pressure = 423.71 kB + Total+kin. 401.221 435.196 434.710 2.999 -11.555 -4.730 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22305 2.07266 2.01021 1.058862 0.431070 -0.116587 + 1.06636 0.86057 0.74996 -1.058862 -0.431070 0.116587 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36891392 eV + + ML energy without entropy= -23.36891392 ML energy(sigma->0) = -23.36891392 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3456 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.368914 see above + kinetic energy EKIN = 0.208773 + kin. lattice EKIN_LAT= 0.000000 (temperature 807.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160141 eV + + + +--------------------------------------- Ionic step 288 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90491 4.00347 4.04857 0.00888 -0.00115 -0.00220 + in kB 400.40735 410.51344 415.13750 0.91026 -0.11843 -0.22609 + external pressure = 408.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.20 kB + total pressure = 422.89 kB + Total+kin. 401.368 431.395 435.899 2.411 -11.984 -4.537 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22134 2.06170 2.02016 1.055640 0.606392 -0.156664 + 1.06447 0.86510 0.75637 -1.055640 -0.606392 0.156664 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36058713 eV + + ML energy without entropy= -23.36058713 ML energy(sigma->0) = -23.36058713 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3468 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360587 see above + kinetic energy EKIN = 0.207512 + kin. lattice EKIN_LAT= 0.000000 (temperature 802.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153075 eV + + + +--------------------------------------- Ionic step 289 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91361 3.97445 4.04817 0.01110 -0.00194 -0.00273 + in kB 401.29914 407.53705 415.09711 1.13769 -0.19902 -0.28004 + external pressure = 407.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.24 kB + total pressure = 422.22 kB + Total+kin. 402.212 428.193 436.262 0.226 -13.728 -2.959 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22105 2.05054 2.03042 1.030001 0.775306 -0.203707 + 1.06201 0.86894 0.76247 -1.030001 -0.775306 0.203707 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35174115 eV + + ML energy without entropy= -23.35174115 ML energy(sigma->0) = -23.35174115 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3480 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.351741 see above + kinetic energy EKIN = 0.203713 + kin. lattice EKIN_LAT= 0.000000 (temperature 787.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.148028 eV + + + +--------------------------------------- Ionic step 290 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92698 3.94148 4.04758 0.01274 -0.00282 -0.00304 + in kB 402.66965 404.15644 415.03654 1.30648 -0.28929 -0.31136 + external pressure = 407.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.67 kB + total pressure = 420.96 kB + Total+kin. 404.390 421.851 436.629 -1.010 -12.763 -2.938 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22149 2.04011 2.04053 0.985808 0.928694 -0.243484 + 1.05863 0.87218 0.76905 -0.985808 -0.928694 0.243484 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34315448 eV + + ML energy without entropy= -23.34315448 ML energy(sigma->0) = -23.34315448 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3492 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.343154 see above + kinetic energy EKIN = 0.192345 + kin. lattice EKIN_LAT= 0.000000 (temperature 744.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.150809 eV + + + +--------------------------------------- Ionic step 291 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94333 3.90796 4.04653 0.01370 -0.00379 -0.00320 + in kB 404.34644 400.71991 414.92833 1.40484 -0.38878 -0.32835 + external pressure = 406.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.69 kB + total pressure = 419.36 kB + Total+kin. 406.845 415.256 435.976 -1.609 -12.511 -2.343 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22271 2.03046 2.05047 0.926954 1.060853 -0.281456 + 1.05471 0.87436 0.77562 -0.926954 -1.060853 0.281456 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33541331 eV + + ML energy without entropy= -23.33541331 ML energy(sigma->0) = -23.33541331 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 291( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0030: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0062 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.3434412E+02 (-0.3383660E+03) + number of electron 15.9999996 magnetization + augmentation part 8.4672105 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54627884 + -Hartree energ DENC = -177.63816418 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 11.21410692 + PAW double counting = 2756.85663004 -2775.31650354 + entropy T*S EENTRO = 0.01164265 + eigenvalues EBANDS = 169.88444062 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 10.98679644 eV + + energy without entropy = 10.97515379 energy(sigma->0) = 10.98291556 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 291( 2) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.3446977E+02 (-0.3423455E+02) + number of electron 15.9999996 magnetization + augmentation part 8.4672105 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54627884 + -Hartree energ DENC = -177.63816418 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 11.21410692 + PAW double counting = 2756.85663004 -2775.31650354 + entropy T*S EENTRO = 0.02226289 + eigenvalues EBANDS = 135.40405423 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.48296971 eV + + energy without entropy = -23.50523260 energy(sigma->0) = -23.49039068 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 291( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1929696E+00 (-0.1928980E+00) + number of electron 15.9999996 magnetization + augmentation part 8.4672105 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54627884 + -Hartree energ DENC = -177.63816418 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 11.21410692 + PAW double counting = 2756.85663004 -2775.31650354 + entropy T*S EENTRO = 0.02161907 + eigenvalues EBANDS = 135.21172840 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.67593936 eV + + energy without entropy = -23.69755843 energy(sigma->0) = -23.68314572 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 291( 4) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0039 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1608553E-02 (-0.1608537E-02) + number of electron 15.9999993 magnetization + augmentation part 8.0959958 magnetization + + Broyden mixing: + rms(total) = 0.12921E+01 rms(broyden)= 0.12722E+01 + rms(prec ) = 0.27668E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54627884 + -Hartree energ DENC = -177.63816418 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 11.21410692 + PAW double counting = 2756.85663004 -2775.31650354 + entropy T*S EENTRO = 0.02161951 + eigenvalues EBANDS = 135.21011940 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.67754791 eV + + energy without entropy = -23.69916743 energy(sigma->0) = -23.68475442 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 291( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1021012E+00 (-0.9196668E+00) + number of electron 15.9999992 magnetization + augmentation part 8.4171856 magnetization + + Broyden mixing: + rms(total) = 0.12066E+01 rms(broyden)= 0.12024E+01 + rms(prec ) = 0.43752E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5469 + 0.5469 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54627884 + -Hartree energ DENC = -161.02584426 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.97698940 + PAW double counting = 2844.82016127 -2860.53266899 + entropy T*S EENTRO = 0.02470716 + eigenvalues EBANDS = 116.98236240 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.77964910 eV + + energy without entropy = -23.80435625 energy(sigma->0) = -23.78788481 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 291( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.4758708E-01 (-0.1876927E+01) + number of electron 15.9999993 magnetization + augmentation part 8.4304208 magnetization + + Broyden mixing: + rms(total) = 0.11623E+01 rms(broyden)= 0.11550E+01 + rms(prec ) = 0.41745E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6266 + 1.0998 0.1534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54627884 + -Hartree energ DENC = -159.63877371 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.90385764 + PAW double counting = 2838.34791377 -2854.37491508 + entropy T*S EENTRO = 0.02356739 + eigenvalues EBANDS = 115.93646989 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.82723617 eV + + energy without entropy = -23.85080357 energy(sigma->0) = -23.83509197 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 291( 7) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0014 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0068 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.5164351E+00 (-0.5196268E+00) + number of electron 15.9999992 magnetization + augmentation part 8.4446640 magnetization + + Broyden mixing: + rms(total) = 0.33123E+00 rms(broyden)= 0.32671E+00 + rms(prec ) = 0.56741E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1017 + 1.5761 1.5761 0.1528 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54627884 + -Hartree energ DENC = -154.43325695 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.67980626 + PAW double counting = 2811.22577775 -2828.38130184 + entropy T*S EENTRO = 0.02546525 + eigenvalues EBANDS = 112.59806451 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31080107 eV + + energy without entropy = -23.33626633 energy(sigma->0) = -23.31928949 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 291( 8) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0069 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1756386E-01 (-0.1824544E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4760524 magnetization + + Broyden mixing: + rms(total) = 0.17022E+00 rms(broyden)= 0.17020E+00 + rms(prec ) = 0.34192E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2848 + 2.5380 1.5712 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ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32834050 eV + + ML energy without entropy= -23.32834050 ML energy(sigma->0) = -23.32834050 + + MLFF: cpu time 0.0286: real time 0.0296 + LOOP+: cpu time 0.1285: real time 0.1335 + RANDOM_SEED = 688344966 3516 0 + IONSTEP: cpu time 0.0005: real time 0.0007 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.328340 see above + kinetic energy EKIN = 0.185074 + kin. lattice EKIN_LAT= 0.000000 (temperature 715.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143266 eV + + + +--------------------------------------- Ionic step 293 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98290 3.84040 4.04382 0.01364 -0.00589 -0.00304 + in kB 408.40413 393.79228 414.65061 1.39876 -0.60386 -0.31169 + external pressure = 405.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.53 kB + total pressure = 418.15 kB + Total+kin. 413.288 404.255 436.907 -2.742 -12.288 -1.154 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22755 2.01277 2.07027 0.761710 1.284101 -0.346994 + 1.04500 0.87676 0.78957 -0.761710 -1.284101 0.346994 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32228625 eV + + ML energy without entropy= -23.32228625 ML energy(sigma->0) = -23.32228625 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0037: real time 0.0042 + RANDOM_SEED = 688344966 3528 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.322286 see above + kinetic energy EKIN = 0.178022 + kin. lattice EKIN_LAT= 0.000000 (temperature 688.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + 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0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23029 2.00534 2.08021 0.668228 1.361892 -0.380751 + 1.03948 0.87638 0.79650 -0.668228 -1.361892 0.380751 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31778637 eV + + ML energy without entropy= -23.31778637 ML energy(sigma->0) = -23.31778637 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3540 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.317786 see above + kinetic energy EKIN = 0.173752 + kin. lattice EKIN_LAT= 0.000000 (temperature 672.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.144034 eV + + + +--------------------------------------- Ionic step 295 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01860 3.78844 4.03911 0.01137 -0.00809 -0.00257 + in kB 412.06425 388.46370 414.16726 1.16586 -0.82994 -0.26374 + external pressure = 404.90 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.90 kB + total pressure = 416.79 kB + Total+kin. 418.028 395.947 436.407 -1.418 -12.116 -1.511 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23336 1.99829 2.09021 0.570723 1.431031 -0.413587 + 1.03394 0.87560 0.80357 -0.570723 -1.431031 0.413587 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31318932 eV + + ML energy without entropy= -23.31318932 ML energy(sigma->0) = -23.31318932 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3552 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.313189 see above + kinetic energy EKIN = 0.174587 + kin. lattice EKIN_LAT= 0.000000 (temperature 675.33 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.138603 eV + + + +--------------------------------------- Ionic step 296 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03369 3.76602 4.03770 0.00969 -0.00896 -0.00216 + in kB 413.61177 386.16518 414.02362 0.99364 -0.91902 -0.22109 + external pressure = 404.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.01 kB + total pressure = 416.61 kB + Total+kin. 420.609 392.686 436.544 -0.764 -11.541 -3.194 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23630 1.99176 2.09978 0.467389 1.489701 -0.433787 + 1.02773 0.87442 0.81133 -0.467389 -1.489701 0.433787 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30936697 eV + + ML energy without entropy= -23.30936697 ML energy(sigma->0) = -23.30936697 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3564 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.309367 see above + kinetic energy EKIN = 0.174503 + kin. lattice EKIN_LAT= 0.000000 (temperature 675.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.134864 eV + + + +--------------------------------------- Ionic step 297 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04665 3.75150 4.03613 0.00746 -0.00965 -0.00166 + in kB 414.94080 384.67649 413.86258 0.76545 -0.98930 -0.17006 + external pressure = 404.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.91 kB + total pressure = 416.41 kB + Total+kin. 423.471 389.890 435.857 0.061 -11.159 -3.061 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23984 1.98626 2.10910 0.351824 1.526159 -0.450621 + 1.02103 0.87222 0.81915 -0.351824 -1.526159 0.450621 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30790949 eV + + ML energy without entropy= -23.30790949 ML energy(sigma->0) = -23.30790949 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3576 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.307909 see above + kinetic energy EKIN = 0.165944 + kin. lattice EKIN_LAT= 0.000000 (temperature 641.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141965 eV + + + +--------------------------------------- Ionic step 298 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05551 3.74626 4.03546 0.00506 -0.00990 -0.00112 + in kB 415.84892 384.13895 413.79314 0.51869 -1.01492 -0.11483 + external pressure = 404.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.86 kB + total pressure = 415.45 kB + Total+kin. 424.188 388.682 433.493 1.318 -10.410 -3.252 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24352 1.98183 2.11745 0.236695 1.538673 -0.455248 + 1.01450 0.86890 0.82710 -0.236695 -1.538673 0.455248 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30903667 eV + + ML energy without entropy= -23.30903667 ML energy(sigma->0) = -23.30903667 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3588 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.309037 see above + kinetic energy EKIN = 0.155656 + kin. lattice EKIN_LAT= 0.000000 (temperature 602.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153381 eV + + + +--------------------------------------- Ionic step 299 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06030 3.75047 4.03565 0.00256 -0.00970 -0.00056 + in kB 416.34020 384.57115 413.81269 0.26235 -0.99429 -0.05785 + external pressure = 404.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.50 kB + total pressure = 415.41 kB + Total+kin. 424.513 388.653 433.070 2.237 -9.811 -3.072 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24761 1.97871 2.12517 0.120714 1.527342 -0.447959 + 1.00831 0.86469 0.83548 -0.120714 -1.527342 0.447959 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31284996 eV + + ML energy without entropy= -23.31284996 ML energy(sigma->0) = -23.31284996 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3600 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.312850 see above + kinetic energy EKIN = 0.157090 + kin. lattice EKIN_LAT= 0.000000 (temperature 607.65 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.155760 eV + + + +--------------------------------------- Ionic step 300 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06111 3.76218 4.03630 -0.00009 -0.00918 0.00002 + in kB 416.42408 385.77131 413.87918 -0.00973 -0.94137 0.00214 + external pressure = 405.36 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.03 kB + total pressure = 416.39 kB + Total+kin. 425.678 390.317 433.181 3.032 -9.916 -2.623 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25253 1.97649 2.13253 -0.004575 1.496702 -0.433139 + 1.00212 0.85962 0.84419 0.004575 -1.496702 0.433139 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31840777 eV + + ML energy without entropy= -23.31840777 ML energy(sigma->0) = -23.31840777 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3612 0 + IONSTEP: cpu time 0.0007: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.318408 see above + kinetic energy EKIN = 0.165232 + kin. lattice EKIN_LAT= 0.000000 (temperature 639.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153175 eV + + + +--------------------------------------- Ionic step 301 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05686 3.78487 4.03697 -0.00275 -0.00833 0.00062 + in kB 415.98793 388.09802 413.94812 -0.28238 -0.85427 0.06327 + external pressure = 406.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.67 kB + total pressure = 417.68 kB + Total+kin. 426.514 393.522 433.006 5.257 -9.275 -3.139 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25780 1.97606 2.13953 -0.138535 1.435920 -0.412037 + 0.99555 0.85359 0.85310 0.138535 -1.435920 0.412037 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32658061 eV + + ML energy without entropy= -23.32658061 ML energy(sigma->0) = -23.32658061 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0043: real time 0.0047 + + +--------------------------------------- Iteration 301( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.8364831E-01 (-0.8493598E+01) + number of electron 15.9999992 magnetization + augmentation part 8.4650078 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36716257 + -Hartree energ DENC = -151.76863108 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62722737 + PAW double counting = 2754.45623606 -2772.95028511 + entropy T*S EENTRO = 0.01651344 + eigenvalues EBANDS = 111.22302550 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.24215361 eV + + energy without entropy = -23.25866706 energy(sigma->0) = -23.24765809 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 301( 2) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.6670269E-01 (-0.6669724E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4650078 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36716257 + -Hartree energ DENC = -151.76863108 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62722737 + PAW double counting = 2754.45623606 -2772.95028511 + entropy T*S EENTRO = 0.01660944 + eigenvalues EBANDS = 111.15622681 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30885630 eV + + energy without entropy = -23.32546574 energy(sigma->0) = -23.31439278 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 301( 3) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0033 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.8406603E-03 (-0.8406591E-03) + number of electron 15.9999992 magnetization + augmentation part 8.4650078 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36716257 + -Hartree energ DENC = -151.76863108 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62722737 + PAW double counting = 2754.45623606 -2772.95028511 + entropy T*S EENTRO = 0.01661040 + eigenvalues EBANDS = 111.15538520 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30969696 eV + + energy without entropy = -23.32630736 energy(sigma->0) = -23.31523376 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 301( 4) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0039: real time 0.0041 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1457841E-04 (-0.1457793E-04) + number of electron 15.9999992 magnetization + augmentation part 8.4584507 magnetization + + Broyden mixing: + rms(total) = 0.25727E+00 rms(broyden)= 0.23195E+00 + rms(prec ) = 0.45913E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36716257 + -Hartree energ DENC = -151.76863108 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62722737 + PAW double counting = 2754.45623606 -2772.95028511 + entropy T*S EENTRO = 0.01661041 + eigenvalues EBANDS = 111.15537061 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30971154 eV + + energy without entropy = -23.32632195 energy(sigma->0) = -23.31524834 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 301( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0074: real time 0.0076 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.1101270E-01 (-0.9942676E-02) + number of electron 15.9999992 magnetization + augmentation part 8.4643562 magnetization + + Broyden mixing: + rms(total) = 0.19046E+00 rms(broyden)= 0.18891E+00 + rms(prec ) = 0.55521E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8170 + 0.8170 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36716257 + -Hartree energ DENC = -151.48385964 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59673035 + PAW double counting = 2755.77386807 -2774.22803962 + entropy T*S EENTRO = 0.01580100 + eigenvalues EBANDS = 110.85101540 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32072424 eV + + energy without entropy = -23.33652524 energy(sigma->0) = -23.32599124 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 301( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1108200E-01 (-0.3888368E-01) + number of electron 15.9999993 magnetization + augmentation part 8.4651564 magnetization + + Broyden mixing: + rms(total) = 0.22721E+00 rms(broyden)= 0.22626E+00 + rms(prec ) = 0.76551E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2814 + 2.4153 0.1476 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36716257 + -Hartree energ DENC = -151.46074390 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59434765 + PAW double counting = 2755.51856686 -2773.98214340 + entropy T*S EENTRO = 0.01558977 + eigenvalues EBANDS = 110.82881659 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33180624 eV + + energy without entropy = -23.34739601 energy(sigma->0) = -23.33700283 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 301( 7) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0034 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0039: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0076: real time 0.0098 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.1357237E-01 (-0.1749831E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4647050 magnetization + + Broyden mixing: + rms(total) = 0.19529E-01 rms(broyden)= 0.16559E-01 + rms(prec ) = 0.45476E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2710 + 2.5034 1.1632 0.1465 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36716257 + -Hartree energ DENC = -151.36165999 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59811386 + PAW double counting = 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(-0.2705413E-03) + number of electron 15.9999992 magnetization + augmentation part 8.4648953 magnetization + + Broyden mixing: + rms(total) = 0.99505E-02 rms(broyden)= 0.99413E-02 + rms(prec ) = 0.31788E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2474 + 2.5272 1.5391 0.1463 0.7769 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36716257 + -Hartree energ DENC = -151.35274196 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59841932 + PAW double counting = 2754.19612561 -2772.70919160 + entropy T*S EENTRO = 0.01432777 + eigenvalues EBANDS = 110.78156764 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31773302 eV + + energy without entropy = -23.33206079 energy(sigma->0) = -23.32250894 + 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-.222E-14 0.000E+00 0.000E+00 -.453E-02 -.158E-01 0.232E-01 0.137E-01 0.306E-01 -.793E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.25780 1.97606 2.13953 -0.177247 2.015472 -0.535083 + 0.99555 0.85359 0.85310 0.178466 -2.009611 0.519750 + ----------------------------------------------------------------------------------- + total drift: 0.001218 0.005861 -0.015332 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.31769705 eV + + energy without entropy= -23.33191058 energy(sigma->0) = -23.32243489 + + d Force =-0.1502592E-01[-0.921E-01, 0.620E-01] d Energy =-0.8087228E-02-0.694E-02 + d Force =-0.1878566E+00[-0.144E+01, 0.107E+01] d Ewald =-0.1791163E+00-0.874E-02 + + 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(eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04806 3.81450 4.03880 -0.00494 -0.00706 0.00110 + in kB 415.08559 391.13625 414.13583 -0.50701 -0.72363 0.11305 + external pressure = 406.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.39 kB + total pressure = 419.18 kB + Total+kin. 424.387 398.598 434.540 6.520 -10.445 -4.486 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26259 1.97665 2.14596 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kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.152502 eV + + + +--------------------------------------- Ionic step 303 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03533 3.84687 4.04103 -0.00673 -0.00565 0.00146 + in kB 413.78001 394.45597 414.36464 -0.69001 -0.57955 0.14992 + external pressure = 407.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.78 kB + total pressure = 420.31 kB + Total+kin. 422.839 403.639 434.454 7.439 -11.226 -5.477 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 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0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.345851 see above + kinetic energy EKIN = 0.192487 + kin. lattice EKIN_LAT= 0.000000 (temperature 744.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153364 eV + + + +--------------------------------------- Ionic step 304 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01906 3.88137 4.04341 -0.00802 -0.00419 0.00164 + in kB 412.11181 397.99317 414.60881 -0.82260 -0.42978 0.16847 + external pressure = 408.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.57 kB + total pressure = 421.81 kB + Total+kin. 420.634 409.097 435.703 7.998 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4.04550 -0.00873 -0.00281 0.00161 + in kB 410.15345 401.62128 414.82339 -0.89504 -0.28789 0.16472 + external pressure = 408.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.78 kB + total pressure = 422.64 kB + Total+kin. 417.953 414.415 435.564 8.434 -12.203 -5.423 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27611 1.98229 2.16254 -0.624824 1.010559 -0.209160 + 0.97109 0.82140 0.89414 0.624824 -1.010559 0.209160 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36290758 eV + + ML energy without entropy= -23.36290758 ML energy(sigma->0) = -23.36290758 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3672 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.362908 see above + kinetic energy EKIN = 0.201872 + kin. lattice EKIN_LAT= 0.000000 (temperature 780.87 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.161036 eV + + + +--------------------------------------- Ionic step 306 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98017 3.95138 4.04708 -0.00869 -0.00156 0.00128 + in kB 408.12423 405.17160 414.98545 -0.89106 -0.15994 0.13099 + external pressure = 409.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.87 kB + total pressure = 423.30 kB + Total+kin. 414.158 420.023 435.724 8.106 -12.634 -4.978 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28018 1.98597 2.16719 -0.727260 0.864645 -0.138487 + 0.96618 0.81209 0.90501 0.727260 -0.864645 0.138487 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37009342 eV + + ML energy without entropy= -23.37009342 ML energy(sigma->0) = -23.37009342 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3684 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370093 see above + kinetic energy EKIN = 0.201843 + kin. lattice EKIN_LAT= 0.000000 (temperature 780.76 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.168250 eV + + + +--------------------------------------- Ionic step 307 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96378 3.98346 4.04741 -0.00776 -0.00061 0.00071 + in kB 406.44370 408.46152 415.01889 -0.79580 -0.06252 0.07270 + external pressure = 409.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.83 kB + total pressure = 423.81 kB + Total+kin. 409.780 426.193 435.456 6.853 -13.049 -4.899 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28255 1.99042 2.17177 -0.801368 0.701753 -0.067836 + 0.96208 0.80211 0.91582 0.801368 -0.701753 0.067836 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37708810 eV + + ML energy without entropy= -23.37708810 ML energy(sigma->0) = -23.37708810 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3696 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377088 see above + kinetic energy EKIN = 0.205576 + kin. lattice EKIN_LAT= 0.000000 (temperature 795.20 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.171512 eV + + + +--------------------------------------- Ionic step 308 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94858 4.01048 4.04691 -0.00630 0.00005 -0.00008 + in kB 404.88525 411.23169 414.96735 -0.64566 0.00470 -0.00816 + external pressure = 410.36 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.29 kB + total pressure = 424.66 kB + Total+kin. 407.597 431.060 435.309 6.687 -13.806 -5.167 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28431 1.99528 2.17610 -0.866030 0.527692 0.006878 + 0.95818 0.79162 0.92670 0.866030 -0.527692 -0.006878 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38200994 eV + + ML energy without entropy= -23.38200994 ML energy(sigma->0) = -23.38200994 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3708 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382010 see above + kinetic energy EKIN = 0.212910 + kin. lattice EKIN_LAT= 0.000000 (temperature 823.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.169100 eV + + + +--------------------------------------- Ionic step 309 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93583 4.03085 4.04547 -0.00435 0.00035 -0.00102 + in kB 403.57716 413.32110 414.81954 -0.44574 0.03604 -0.10481 + external pressure = 410.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.84 kB + total pressure = 425.41 kB + Total+kin. 405.332 434.831 436.081 5.696 -14.162 -4.253 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28577 2.00062 2.18060 -0.918169 0.344259 0.081966 + 0.95507 0.78083 0.93779 0.918169 -0.344259 -0.081966 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38466995 eV + + ML energy without entropy= -23.38466995 ML energy(sigma->0) = -23.38466995 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3720 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384670 see above + kinetic energy EKIN = 0.221451 + kin. lattice EKIN_LAT= 0.000000 (temperature 856.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.163219 eV + + + +--------------------------------------- Ionic step 310 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92649 4.04341 4.04268 -0.00197 0.00031 -0.00220 + in kB 402.61981 414.60849 414.53382 -0.20181 0.03183 -0.22554 + external pressure = 410.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.48 kB + total pressure = 426.07 kB + Total+kin. 403.655 438.867 435.684 4.772 -16.241 -3.960 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28661 2.00612 2.18440 -0.956062 0.150056 0.167600 + 0.95256 0.76929 0.94911 0.956062 -0.150056 -0.167600 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38481311 eV + + ML energy without entropy= -23.38481311 ML energy(sigma->0) = -23.38481311 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3732 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384813 see above + kinetic energy EKIN = 0.228603 + kin. lattice EKIN_LAT= 0.000000 (temperature 884.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156210 eV + + + +--------------------------------------- Ionic step 311 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92264 4.04652 4.03880 0.00065 -0.00015 -0.00332 + in kB 402.22460 414.92777 414.13585 0.06651 -0.01524 -0.34058 + external pressure = 410.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.83 kB + total pressure = 426.26 kB + Total+kin. 402.449 440.766 435.572 2.449 -16.759 -2.118 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28693 2.01152 2.18861 -0.972965 -0.048730 0.247900 + 0.95138 0.75724 0.96037 0.972965 0.048730 -0.247900 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38277102 eV + + ML energy without entropy= -23.38277102 ML energy(sigma->0) = -23.38277102 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3744 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382771 see above + kinetic energy EKIN = 0.229410 + kin. lattice EKIN_LAT= 0.000000 (temperature 887.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153361 eV + + + +--------------------------------------- Ionic step 312 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92398 4.04007 4.03386 0.00322 -0.00098 -0.00435 + in kB 402.36283 414.26583 413.62944 0.33032 -0.10044 -0.44572 + external pressure = 410.09 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.57 kB + total pressure = 425.65 kB + Total+kin. 402.425 439.190 435.342 0.634 -16.570 -1.442 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28642 2.01675 2.19297 -0.971144 -0.243275 0.326501 + 0.95098 0.74538 0.97165 0.971144 0.243275 -0.326501 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37839952 eV + + ML energy without entropy= -23.37839952 ML energy(sigma->0) = -23.37839952 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3756 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378400 see above + kinetic energy EKIN = 0.225506 + kin. lattice EKIN_LAT= 0.000000 (temperature 872.29 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.152893 eV + + + +--------------------------------------- Ionic step 313 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92816 4.02471 4.02845 0.00566 -0.00215 -0.00520 + in kB 402.79077 412.69118 413.07489 0.58080 -0.22052 -0.53323 + external pressure = 409.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.28 kB + total pressure = 424.80 kB + Total+kin. 402.870 437.349 434.178 -0.229 -16.496 -0.735 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28571 2.02157 2.19754 -0.960317 -0.433862 0.399626 + 0.95115 0.73343 0.98267 0.960317 0.433862 -0.399626 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37122110 eV + + ML energy without entropy= -23.37122110 ML energy(sigma->0) = -23.37122110 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3768 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371221 see above + kinetic energy EKIN = 0.212604 + kin. lattice EKIN_LAT= 0.000000 (temperature 822.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158617 eV + + + +--------------------------------------- Ionic step 314 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93556 4.00268 4.02320 0.00773 -0.00351 -0.00577 + in kB 403.55024 410.43266 412.53642 0.79220 -0.36037 -0.59122 + external pressure = 408.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.84 kB + total pressure = 422.68 kB + Total+kin. 403.854 431.907 432.270 -1.114 -14.961 -0.443 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28446 2.02562 2.20245 -0.937332 -0.607798 0.461901 + 0.95183 0.72210 0.99310 0.937332 0.607798 -0.461901 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36267600 eV + + ML energy without entropy= -23.36267600 ML energy(sigma->0) = -23.36267600 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3780 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.362676 see above + kinetic energy EKIN = 0.197908 + kin. lattice EKIN_LAT= 0.000000 (temperature 765.54 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.164768 eV + + + +--------------------------------------- Ionic step 315 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94715 3.97408 4.01711 0.00941 -0.00516 -0.00612 + in kB 404.73808 407.49988 411.91199 0.96474 -0.52901 -0.62764 + external pressure = 408.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.26 kB + total pressure = 421.31 kB + Total+kin. 405.618 427.416 430.888 -2.762 -14.295 0.633 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28267 2.02963 2.20716 -0.897288 -0.775433 0.524364 + 0.95348 0.71123 1.00338 0.897288 0.775433 -0.524364 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35279427 eV + + ML energy without entropy= -23.35279427 ML energy(sigma->0) = -23.35279427 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3792 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.352794 see above + kinetic energy EKIN = 0.187221 + kin. lattice EKIN_LAT= 0.000000 (temperature 724.20 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.165573 eV + + + +--------------------------------------- Ionic step 316 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96260 3.94104 4.01299 0.01052 -0.00679 -0.00599 + in kB 406.32206 404.11186 411.48943 1.07835 -0.69609 -0.61462 + external pressure = 407.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.43 kB + total pressure = 419.74 kB + Total+kin. 408.323 421.520 429.385 -4.195 -12.041 0.763 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28004 2.03314 2.21284 -0.837609 -0.929692 0.565908 + 0.95605 0.70098 1.01278 0.837609 0.929692 -0.565908 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34353943 eV + + ML energy without entropy= -23.34353943 ML energy(sigma->0) = -23.34353943 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3804 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.343539 see above + kinetic energy EKIN = 0.172223 + kin. lattice EKIN_LAT= 0.000000 (temperature 666.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.171317 eV + + + +--------------------------------------- Ionic step 317 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97987 3.90913 4.00905 0.01087 -0.00835 -0.00564 + in kB 408.09333 400.83950 411.08574 1.11473 -0.85596 -0.57861 + external pressure = 406.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.21 kB + total pressure = 417.88 kB + Total+kin. 411.250 413.825 428.575 -4.526 -11.164 1.335 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27695 2.03539 2.21874 -0.763256 -1.056222 0.601644 + 0.95947 0.69190 1.02190 0.763256 1.056222 -0.601644 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33562465 eV + + ML energy without entropy= -23.33562465 ML energy(sigma->0) = -23.33562465 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 317( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1785299E+00 (-0.2898108E+02) + number of electron 15.9999992 magnetization + augmentation part 8.4649466 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54858468 + -Hartree energ DENC = -152.32991474 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.67765508 + PAW double counting = 2754.17297571 -2772.68312591 + entropy T*S EENTRO = 0.02548930 + eigenvalues EBANDS = 112.02537934 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.13920313 eV + + energy without entropy = -23.16469243 energy(sigma->0) = -23.14769957 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 317( 2) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1721263E+00 (-0.1719668E+00) + number of electron 15.9999992 magnetization + augmentation part 8.4649466 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54858468 + -Hartree energ DENC = -152.32991474 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.67765508 + PAW double counting = 2754.17297571 -2772.68312591 + entropy T*S EENTRO = 0.02558364 + eigenvalues EBANDS = 111.85315866 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31132947 eV + + energy without entropy = -23.33691311 energy(sigma->0) = -23.31985735 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 317( 3) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1148926E-02 (-0.1148919E-02) + number of electron 15.9999992 magnetization + augmentation part 8.4649466 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.54858468 + -Hartree energ DENC = -152.32991474 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.67765508 + PAW double counting = 2754.17297571 -2772.68312591 + entropy T*S EENTRO = 0.02558401 + eigenvalues EBANDS = 111.85200936 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31247840 eV + + energy without entropy = -23.33806240 energy(sigma->0) = -23.32100640 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 317( 4) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0039: real time 0.0042 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1589420E-04 (-0.1589222E-04) + number of electron 15.9999987 magnetization + augmentation part 8.4469784 magnetization + + Broyden mixing: + rms(total) = 0.43664E+00 rms(broyden)= 0.39980E+00 + rms(prec ) = 0.86707E+00 + weight for 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--------------------------------------------------- + free energy ML TOTEN = -23.32253901 eV + + ML energy without entropy= -23.32253901 ML energy(sigma->0) = -23.32253901 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 3840 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.322539 see above + kinetic energy EKIN = 0.145587 + kin. lattice EKIN_LAT= 0.000000 (temperature 563.15 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.176952 eV + + + +--------------------------------------- Ionic step 320 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03232 3.82364 3.99960 0.00830 -0.01253 -0.00356 + in kB 413.47171 392.07315 410.11660 0.85120 -1.28464 -0.36494 + external pressure = 405.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.00 kB + total pressure = 415.22 kB + Total+kin. 420.767 399.120 425.765 -4.006 -9.793 0.894 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26335 2.03799 2.23723 -0.463182 -1.334066 0.679196 + 0.97234 0.66944 1.04741 0.463182 1.334066 -0.679196 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31739764 eV + + ML energy without entropy= -23.31739764 ML energy(sigma->0) = -23.31739764 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3852 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.317398 see above + kinetic energy EKIN = 0.141495 + kin. lattice EKIN_LAT= 0.000000 (temperature 547.32 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.175903 eV + + + +--------------------------------------- Ionic step 321 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04560 3.80569 3.99859 0.00641 -0.01333 -0.00263 + in kB 414.83286 390.23322 410.01329 0.65717 -1.36671 -0.26992 + external pressure = 405.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.44 kB + total pressure = 414.47 kB + Total+kin. 423.034 395.456 424.913 -2.528 -9.025 -0.393 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25775 2.03675 2.24391 -0.344671 -1.384542 0.687922 + 0.97723 0.66364 1.05488 0.344671 1.384542 -0.687922 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31488418 eV + + ML energy without entropy= -23.31488418 ML energy(sigma->0) = -23.31488418 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3864 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.314884 see above + kinetic energy EKIN = 0.135379 + kin. lattice EKIN_LAT= 0.000000 (temperature 523.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.179505 eV + + + +--------------------------------------- Ionic step 322 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05456 3.79521 3.99952 0.00434 -0.01362 -0.00172 + in kB 415.75212 389.15864 410.10865 0.44538 -1.39669 -0.17599 + external pressure = 405.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.14 kB + total pressure = 414.15 kB + Total+kin. 423.621 392.878 425.943 -1.114 -8.487 -1.293 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25223 2.03472 2.25140 -0.228726 -1.412788 0.683697 + 0.98198 0.65906 1.06199 0.228726 1.412788 -0.683697 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31453084 eV + + ML energy without entropy= -23.31453084 ML energy(sigma->0) = -23.31453084 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3876 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.314531 see above + kinetic energy EKIN = 0.136045 + kin. lattice EKIN_LAT= 0.000000 (temperature 526.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.178486 eV + + + +--------------------------------------- Ionic step 323 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05957 3.79000 4.00367 0.00217 -0.01331 -0.00081 + in kB 416.26590 388.62423 410.53374 0.22265 -1.36458 -0.08325 + external pressure = 405.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.53 kB + total pressure = 414.67 kB + Total+kin. 424.094 392.229 427.682 -0.398 -8.848 -2.322 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24684 2.03186 2.26001 -0.112908 -1.426047 0.659277 + 0.98685 0.65505 1.06843 0.112908 1.426047 -0.659277 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31609704 eV + + ML energy without entropy= -23.31609704 ML energy(sigma->0) = -23.31609704 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3888 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.316097 see above + kinetic energy EKIN = 0.135617 + kin. lattice EKIN_LAT= 0.000000 (temperature 524.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.180480 eV + + + +--------------------------------------- Ionic step 324 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06074 3.79057 4.00889 0.00007 -0.01261 -0.00003 + in kB 416.38521 388.68242 411.06911 0.00765 -1.29323 -0.00271 + external pressure = 405.38 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.06 kB + total pressure = 414.43 kB + Total+kin. 423.344 391.967 427.991 0.592 -8.654 -3.018 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24162 2.02840 2.26891 -0.003872 -1.423585 0.625768 + 0.99128 0.65186 1.07433 0.003872 1.423585 -0.625768 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31897105 eV + + ML energy without entropy= -23.31897105 ML energy(sigma->0) = -23.31897105 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3900 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.318971 see above + kinetic energy EKIN = 0.141331 + kin. lattice EKIN_LAT= 0.000000 (temperature 546.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.177640 eV + + + +--------------------------------------- Ionic step 325 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05825 3.79850 4.01387 -0.00210 -0.01166 0.00072 + in kB 416.13056 389.49622 411.57914 -0.21529 -1.19540 0.07332 + external pressure = 405.74 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.33 kB + total pressure = 416.07 kB + Total+kin. 423.717 394.061 430.424 1.617 -10.449 -2.873 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23634 2.02357 2.27833 0.110357 -1.400936 0.589695 + 0.99610 0.64913 1.08052 -0.110357 1.400936 -0.589695 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32337115 eV + + ML energy without entropy= -23.32337115 ML energy(sigma->0) = -23.32337115 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 3912 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.323371 see above + kinetic energy EKIN = 0.151234 + kin. lattice EKIN_LAT= 0.000000 (temperature 585.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.172137 eV + + + +--------------------------------------- Ionic step 326 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05266 3.81146 4.01923 -0.00399 -0.01046 0.00131 + in kB 415.55755 390.82416 412.12970 -0.40864 -1.07235 0.13382 + external pressure = 406.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.38 kB + total pressure = 416.55 kB + Total+kin. 421.850 395.745 432.064 2.206 -10.783 -3.080 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23149 2.01817 2.28822 0.214477 -1.363668 0.546801 + 1.00045 0.64715 1.08657 -0.214477 1.363668 -0.546801 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32879616 eV + + ML energy without entropy= -23.32879616 ML energy(sigma->0) = -23.32879616 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3924 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.328796 see above + kinetic energy EKIN = 0.157224 + kin. lattice EKIN_LAT= 0.000000 (temperature 608.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.171572 eV + + + +--------------------------------------- Ionic step 327 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04402 3.83088 4.02441 -0.00566 -0.00906 0.00179 + in kB 414.67094 392.81567 412.66042 -0.58014 -0.92891 0.18403 + external pressure = 406.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.17 kB + total pressure = 417.89 kB + Total+kin. 420.750 399.555 433.359 2.698 -12.116 -2.167 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22718 2.01156 2.29842 0.317037 -1.306048 0.499079 + 1.00518 0.64581 1.09251 -0.317037 1.306048 -0.499079 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33564584 eV + + ML energy without entropy= -23.33564584 ML energy(sigma->0) = -23.33564584 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 327( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.5793338E-01 (-0.7086054E+01) + number of electron 15.9999987 magnetization + augmentation part 8.4652200 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.55922315 + -Hartree energ DENC = -151.57902980 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62196844 + PAW double counting = 2754.48453041 -2772.98127883 + entropy T*S EENTRO = 0.02244978 + eigenvalues EBANDS = 111.20295312 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.26670725 eV + + energy without entropy = -23.28915703 energy(sigma->0) = -23.27419051 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 327( 2) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.5526451E-01 (-0.5525960E-01) + number of electron 15.9999987 magnetization + augmentation part 8.4652200 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.55922315 + -Hartree energ DENC = -151.57902980 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62196844 + PAW double counting = 2754.48453041 -2772.98127883 + entropy T*S EENTRO = 0.02254892 + eigenvalues EBANDS = 111.14758948 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32197176 eV + + energy without entropy = -23.34452067 energy(sigma->0) = -23.32948806 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 327( 3) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0034 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.7256432E-03 (-0.7256412E-03) + number of electron 15.9999987 magnetization + augmentation part 8.4652200 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.55922315 + -Hartree energ DENC = -151.57902980 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62196844 + PAW double counting = 2754.48453041 -2772.98127883 + entropy T*S EENTRO = 0.02255008 + eigenvalues EBANDS = 111.14686267 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32269740 eV + + energy without entropy = -23.34524748 energy(sigma->0) = -23.33021409 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 327( 4) --------------------------------------- + + + EDDAV: cpu time 0.0037: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0043: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1341307E-04 (-0.1341301E-04) + number of electron 16.0000006 magnetization + augmentation part 8.4597216 magnetization + + Broyden mixing: + rms(total) = 0.23311E+00 rms(broyden)= 0.20929E+00 + rms(prec ) = 0.41930E+00 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.55922315 + -Hartree energ DENC = -151.57902980 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62196844 + PAW double counting = 2754.48453041 -2772.98127883 + entropy T*S EENTRO = 0.02255009 + eigenvalues EBANDS = 111.14684925 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32271081 eV + + energy without entropy = -23.34526090 energy(sigma->0) = -23.33022751 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 327( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0042: real time 0.0042 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0076: real time 0.0080 + + eigenvalue-minimisations : 50 + total energy-change (2. order) :-0.7406297E-02 (-0.6507455E-02) + number of electron 16.0000006 magnetization + augmentation part 8.4646890 magnetization + + Broyden mixing: + rms(total) = 0.16244E+00 rms(broyden)= 0.16093E+00 + rms(prec ) = 0.45564E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9488 + 0.9488 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.55922315 + -Hartree energ DENC = -151.33625505 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59608353 + PAW double counting = 2755.80914265 -2774.26468814 + entropy T*S EENTRO = 0.02308768 + eigenvalues EBANDS = 110.88081260 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33011711 eV + + energy without entropy = -23.35320479 energy(sigma->0) = -23.33781300 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 327( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0068: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1601727E-01 (-0.3335156E-01) + number of electron 16.0000006 magnetization + augmentation part 8.4655396 magnetization + + Broyden mixing: + rms(total) = 0.22252E+00 rms(broyden)= 0.22168E+00 + rms(prec ) = 0.77157E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2733 + 2.3984 0.1482 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.55922315 + -Hartree energ DENC = -151.31296027 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59395042 + PAW double counting = 2755.57385959 -2774.03651942 + entropy T*S EENTRO = 0.02330048 + eigenvalues EBANDS = 110.85053520 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34613438 eV + + energy without entropy = -23.36943486 energy(sigma->0) = -23.35390120 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 327( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0074: real time 0.0076 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.1574673E-01 (-0.1765243E-01) + number of electron 16.0000006 magnetization + augmentation part 8.4650675 magnetization + + Broyden mixing: + rms(total) = 0.18764E-01 rms(broyden)= 0.15352E-01 + rms(prec ) = 0.42750E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2743 + 2.4859 1.1900 0.1469 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.55922315 + -Hartree energ DENC = -151.23149314 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59729802 + PAW double counting = 2754.62011720 -2773.11795135 + entropy T*S EENTRO = 0.02397304 + eigenvalues EBANDS = 110.81596896 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33038765 eV + + energy without entropy = -23.35436068 energy(sigma->0) = -23.33837866 + + 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loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0004: real time 0.0004 + FORLOC: cpu time 0.0000: real time 0.0000 + FORNL : cpu time 0.0008: real time 0.0008 + STRESS: cpu time 0.0025: real time 0.0025 + FORCOR: cpu time 0.0010: real time 0.0010 + FORHAR: cpu time 0.0002: real time 0.0002 + MIXING: cpu time 0.0002: real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -443.00727 -452.64280 -443.90907 -1.11595 -1.75014 0.44216 + Hartree 51.62394 48.28253 51.31583 -0.30075 -0.47042 0.12370 + E(xc) -82.82415 -82.85766 -82.82761 0.01746 0.02725 -0.00739 + Local 134.20431 145.41822 135.24272 1.28510 2.01220 -0.52118 + n-local -60.55241 -61.61457 -60.64863 -0.00236 -0.00427 0.00172 + augment 70.68796 71.57700 70.77386 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-0.676374 + ----------------------------------------------------------------------------------- + total drift: 0.000639 0.007139 -0.014245 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.32983042 eV + + energy without entropy= -23.35437052 energy(sigma->0) = -23.33801045 + + d Force = 0.1166534E-02[-0.711E-01, 0.734E-01] d Energy = 0.5196285E-02-0.403E-02 + d Force = 0.5920230E-02[-0.120E+01, 0.122E+01] d Ewald = 0.1063847E-01-0.472E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0115: real time 0.0115 + RANDOM_SEED = 688344966 3936 0 + IONSTEP: cpu time 0.0001: real time 0.0001 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.329830 see above + kinetic energy EKIN = 0.163457 + kin. lattice EKIN_LAT= 0.000000 (temperature 632.28 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166374 eV + + maximum distance moved by ions : 0.54E-02 + + + +--------------------------------------- Ionic step 328 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03269 3.85800 4.02999 -0.00692 -0.00734 0.00211 + in kB 413.50984 395.59726 413.23225 -0.70994 -0.75306 0.21654 + external pressure = 407.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.29 kB + total pressure = 418.73 kB + Total+kin. 418.941 403.787 433.470 3.813 -12.086 -2.387 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22328 2.00414 2.30894 0.414027 -1.220698 0.438136 + 1.00981 0.64614 1.09759 -0.414027 1.220698 -0.438136 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34486828 eV + + ML energy without entropy= -23.34486828 ML energy(sigma->0) = -23.34486828 + + MLFF: cpu time 0.0037: real time 0.0040 + LOOP+: cpu time 0.0781: real time 0.0814 + RANDOM_SEED = 688344966 3948 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.344868 see above + kinetic energy EKIN = 0.174216 + kin. lattice EKIN_LAT= 0.000000 (temperature 673.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.170652 eV + + + +--------------------------------------- Ionic step 329 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01935 3.89120 4.03496 -0.00767 -0.00553 0.00224 + in kB 412.14124 399.00109 413.74228 -0.78657 -0.56732 0.22963 + external pressure = 408.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.63 kB + total pressure = 420.92 kB + Total+kin. 416.946 410.171 435.648 4.751 -13.228 -2.102 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21984 1.99565 2.32003 0.505043 -1.106815 0.369262 + 1.01434 0.64792 1.10256 -0.505043 1.106815 -0.369262 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35563298 eV + + ML energy without entropy= -23.35563298 ML energy(sigma->0) = -23.35563298 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 3960 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.355633 see above + kinetic energy EKIN = 0.191835 + kin. lattice EKIN_LAT= 0.000000 (temperature 742.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.163798 eV + + + +--------------------------------------- Ionic step 330 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00531 3.92562 4.03937 -0.00785 -0.00377 0.00211 + in kB 410.70230 402.53029 414.19448 -0.80464 -0.38701 0.21642 + external pressure = 409.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.65 kB + total pressure = 422.80 kB + Total+kin. 414.586 416.800 437.006 4.739 -15.043 -1.814 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 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ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.366438 see above + kinetic energy EKIN = 0.210064 + kin. lattice EKIN_LAT= 0.000000 (temperature 812.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156374 eV + + + +--------------------------------------- Ionic step 331 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99215 3.95991 4.04234 -0.00735 -0.00225 0.00174 + in kB 409.35248 406.04608 414.49942 -0.75410 -0.23028 0.17813 + external pressure = 409.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.16 kB + total pressure = 425.13 kB + Total+kin. 411.873 425.403 438.102 4.771 -17.880 -2.198 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21438 1.97502 2.34333 0.652991 -0.819623 0.208420 + 1.02178 0.65294 1.11164 -0.652991 0.819623 -0.208420 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37698553 eV + + ML energy without entropy= -23.37698553 ML energy(sigma->0) = -23.37698553 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3984 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376986 see above + kinetic energy EKIN = 0.225825 + kin. lattice EKIN_LAT= 0.000000 (temperature 873.53 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.151160 eV + + + +--------------------------------------- Ionic step 332 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98050 3.99081 4.04382 -0.00630 -0.00107 0.00117 + in kB 408.15775 409.21513 414.65104 -0.64599 -0.10943 0.12033 + external pressure = 410.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.75 kB + total pressure = 426.43 kB + Total+kin. 409.837 431.728 437.721 4.079 -18.538 -1.404 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21245 1.96313 2.35498 0.707005 -0.649000 0.126675 + 1.02453 0.65615 1.11609 -0.707005 0.649000 -0.126675 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38609542 eV + + ML energy without entropy= -23.38609542 ML energy(sigma->0) = -23.38609542 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 3996 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386095 see above + kinetic energy EKIN = 0.232771 + kin. lattice EKIN_LAT= 0.000000 (temperature 900.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153325 eV + + + +--------------------------------------- Ionic step 333 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97243 4.01522 4.04404 -0.00479 -0.00022 0.00036 + in kB 407.33049 411.71823 414.67287 -0.49084 -0.02289 0.03739 + external pressure = 411.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.12 kB + total pressure = 427.36 kB + Total+kin. 407.984 435.390 438.706 2.614 -19.491 -1.110 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21122 1.95101 2.36701 0.740976 -0.471213 0.036807 + 1.02623 0.65969 1.12024 -0.740976 0.471213 -0.036807 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39339332 eV + + ML energy without entropy= -23.39339332 ML energy(sigma->0) = -23.39339332 + + MLFF: cpu time 0.0032: real time 0.0046 + LOOP+: cpu time 0.0036: real time 0.0050 + RANDOM_SEED = 688344966 4008 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393393 see above + kinetic energy EKIN = 0.241797 + kin. lattice EKIN_LAT= 0.000000 (temperature 935.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.151597 eV + + + +--------------------------------------- Ionic step 334 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96720 4.03253 4.04264 -0.00297 0.00022 -0.00062 + in kB 406.79414 413.49334 414.52968 -0.30435 0.02222 -0.06307 + external pressure = 411.61 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.96 kB + total pressure = 428.57 kB + Total+kin. 407.052 439.088 439.570 1.671 -20.841 -0.752 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21049 1.93844 2.37939 0.762199 -0.284698 -0.059508 + 1.02733 0.66350 1.12418 -0.762199 0.284698 0.059508 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39811390 eV + + ML energy without entropy= -23.39811390 ML energy(sigma->0) = -23.39811390 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4020 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.398114 see above + kinetic energy EKIN = 0.247811 + kin. lattice EKIN_LAT= 0.000000 (temperature 958.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.150303 eV + + + +--------------------------------------- Ionic step 335 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96552 4.04133 4.03967 -0.00106 0.00020 -0.00159 + in kB 406.62231 414.39582 414.22498 -0.10866 0.02007 -0.16325 + external pressure = 411.75 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.95 kB + total pressure = 428.69 kB + Total+kin. 406.645 440.202 439.235 0.472 -21.160 -0.375 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21027 1.92567 2.39167 0.768511 -0.101107 -0.151678 + 1.02765 0.66682 1.12839 -0.768511 0.101107 0.151678 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39995205 eV + + ML energy without entropy= -23.39995205 ML energy(sigma->0) = -23.39995205 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4032 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399952 see above + kinetic energy EKIN = 0.245132 + kin. lattice EKIN_LAT= 0.000000 (temperature 948.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.154820 eV + + + +--------------------------------------- Ionic step 336 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96746 4.04217 4.03496 0.00075 -0.00023 -0.00256 + in kB 406.82026 414.48147 413.74168 0.07738 -0.02362 -0.26238 + external pressure = 411.68 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.60 kB + total pressure = 428.29 kB + Total+kin. 406.909 438.370 439.578 -1.333 -21.128 1.181 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21104 1.91332 2.40418 0.759806 0.073116 -0.246357 + 1.02766 0.66972 1.13260 -0.759806 -0.073116 0.246357 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39909395 eV + + ML energy without entropy= -23.39909395 ML energy(sigma->0) = -23.39909395 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4044 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399094 see above + kinetic energy EKIN = 0.244041 + kin. lattice EKIN_LAT= 0.000000 (temperature 943.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.155053 eV + + + +--------------------------------------- Ionic step 337 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97228 4.03607 4.02858 0.00241 -0.00105 -0.00342 + in kB 407.31464 413.85580 413.08843 0.24715 -0.10808 -0.35054 + external pressure = 411.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.78 kB + total pressure = 428.20 kB + Total+kin. 407.589 436.974 440.040 -2.211 -21.491 1.618 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21228 1.90109 2.41688 0.739052 0.241212 -0.339902 + 1.02711 0.67223 1.13710 -0.739052 -0.241212 0.339902 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39571860 eV + + ML energy without entropy= -23.39571860 ML energy(sigma->0) = -23.39571860 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4056 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395719 see above + kinetic energy EKIN = 0.242727 + kin. lattice EKIN_LAT= 0.000000 (temperature 938.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.152992 eV + + + +--------------------------------------- Ionic step 338 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97970 4.02353 4.02094 0.00385 -0.00225 -0.00408 + in kB 408.07616 412.56988 412.30471 0.39457 -0.23086 -0.41864 + external pressure = 410.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.43 kB + total pressure = 427.42 kB + Total+kin. 408.816 434.153 439.275 -3.580 -20.392 3.036 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21440 1.88932 2.42949 0.706376 0.405103 -0.428828 + 1.02640 0.67485 1.14188 -0.706376 -0.405103 0.428828 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39010370 eV + + ML energy without entropy= -23.39010370 ML energy(sigma->0) = -23.39010370 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4068 0 + IONSTEP: cpu time 0.0004: real time 0.0021 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390104 see above + kinetic energy EKIN = 0.233447 + kin. lattice EKIN_LAT= 0.000000 (temperature 903.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156656 eV + + + +--------------------------------------- Ionic step 339 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98846 4.00618 4.01236 0.00496 -0.00373 -0.00454 + in kB 408.97457 410.79082 411.42495 0.50870 -0.38248 -0.46576 + external pressure = 410.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.51 kB + total pressure = 425.90 kB + Total+kin. 410.003 429.884 437.824 -3.849 -19.162 3.304 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21685 1.87819 2.44186 0.666881 0.556431 -0.512257 + 1.02543 0.67706 1.14688 -0.666881 -0.556431 0.512257 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38257246 eV + + ML energy without entropy= -23.38257246 ML energy(sigma->0) = -23.38257246 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0054 + RANDOM_SEED = 688344966 4080 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382572 see above + kinetic energy EKIN = 0.230905 + kin. lattice EKIN_LAT= 0.000000 (temperature 893.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.151668 eV + + + +--------------------------------------- Ionic step 340 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99998 3.98374 4.00346 0.00570 -0.00547 -0.00467 + in kB 410.15584 408.49042 410.51193 0.58421 -0.56126 -0.47905 + external pressure = 409.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.11 kB + total pressure = 425.83 kB + Total+kin. 412.172 427.134 438.178 -5.225 -19.163 3.948 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22008 1.86716 2.45424 0.609321 0.703507 -0.587212 + 1.02365 0.67903 1.15262 -0.609321 -0.703507 0.587212 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37391647 eV + + ML energy without entropy= -23.37391647 ML energy(sigma->0) = -23.37391647 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4092 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373916 see above + kinetic energy EKIN = 0.236216 + kin. lattice EKIN_LAT= 0.000000 (temperature 913.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.137701 eV + + + +--------------------------------------- Ionic step 341 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01266 3.95711 3.99458 0.00602 -0.00742 -0.00451 + in kB 411.45561 405.75941 409.60162 0.61741 -0.76135 -0.46252 + external pressure = 408.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.22 kB + total pressure = 425.16 kB + Total+kin. 414.457 424.399 436.609 -6.368 -19.403 4.735 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22404 1.85604 2.46630 0.539510 0.844398 -0.654647 + 1.02153 0.68043 1.15867 -0.539510 -0.844398 0.654647 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36398679 eV + + ML energy without entropy= -23.36398679 ML energy(sigma->0) = -23.36398679 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4104 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.363987 see above + kinetic energy EKIN = 0.236173 + kin. lattice EKIN_LAT= 0.000000 (temperature 913.55 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.127814 eV + + + +--------------------------------------- Ionic step 342 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02555 3.92827 3.98542 0.00587 -0.00952 -0.00411 + in kB 412.77695 402.80199 408.66199 0.60223 -0.97600 -0.42103 + external pressure = 408.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.11 kB + total pressure = 424.19 kB + Total+kin. 416.635 419.021 436.901 -6.510 -18.629 4.739 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22836 1.84565 2.47847 0.459038 0.973494 -0.717831 + 1.01881 0.68158 1.16517 -0.459038 -0.973494 0.717831 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35312142 eV + + ML energy without entropy= -23.35312142 ML energy(sigma->0) = -23.35312142 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4116 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.353121 see above + kinetic energy EKIN = 0.236477 + kin. lattice EKIN_LAT= 0.000000 (temperature 914.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.116645 eV + + + +--------------------------------------- Ionic step 343 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03710 3.89950 3.97745 0.00532 -0.01153 -0.00350 + in kB 413.96151 399.85213 407.84507 0.54589 -1.18241 -0.35910 + external pressure = 407.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.28 kB + total pressure = 423.50 kB + Total+kin. 418.179 414.067 438.246 -6.028 -18.458 4.304 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23278 1.83587 2.49065 0.374582 1.086283 -0.769494 + 1.01583 0.68194 1.17269 -0.374582 -1.086283 0.769494 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34229121 eV + + ML energy without entropy= -23.34229121 ML energy(sigma->0) = -23.34229121 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4128 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342291 see above + kinetic energy EKIN = 0.229313 + kin. lattice EKIN_LAT= 0.000000 (temperature 887.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.112978 eV + + + +--------------------------------------- Ionic step 344 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04655 3.87185 3.97068 0.00451 -0.01340 -0.00281 + in kB 414.93047 397.01697 407.15132 0.46257 -1.37432 -0.28824 + external pressure = 406.37 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.11 kB + total pressure = 421.47 kB + Total+kin. 418.998 409.001 436.416 -5.353 -17.088 4.054 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23718 1.82688 0.00232 0.292217 1.184028 -0.811716 + 1.01300 0.68180 1.18051 -0.292217 -1.184028 0.811716 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + 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-.548E-01 -.397E-03 0.358E-02 -.523E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.23718 1.82688 0.00232 0.417992 1.390189 -1.068462 + 1.01300 0.68180 1.18051 -0.418591 -1.387917 1.058238 + ----------------------------------------------------------------------------------- + total drift: -0.000599 0.002272 -0.010224 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.32205393 eV + + energy without entropy= -23.34735647 energy(sigma->0) = -23.33048811 + + d Force =-0.6089379E-02[-0.431E+00, 0.418E+00] d Energy =-0.7776489E-02 0.169E-02 + d Force =-0.1088524E+00[-0.777E+01, 0.756E+01] d Ewald =-0.9437541E-01-0.145E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0677: real time 0.0681 + RANDOM_SEED = 688344966 4140 0 + IONSTEP: cpu time 0.0000: real time 0.0000 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.322054 see above + kinetic energy EKIN = 0.213196 + kin. lattice EKIN_LAT= 0.000000 (temperature 824.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.108858 eV + + maximum distance moved by ions : 0.57E-02 + + + +--------------------------------------- Ionic step 345 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16195 3.95186 4.07311 0.00354 -0.01514 -0.00209 + in kB 426.76399 405.22153 417.65403 0.36291 -1.55218 -0.21449 + external pressure = 416.55 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.13 kB + total pressure = 430.68 kB + Total+kin. 430.800 415.436 445.789 -4.534 -16.375 3.546 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24166 1.81869 0.01310 0.216505 1.291796 -0.857479 + 1.01032 0.68044 1.18907 -0.216505 -1.291796 0.857479 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32009794 eV + + ML energy without entropy= -23.32009794 ML energy(sigma->0) = -23.32009794 + + MLFF: cpu time 0.0035: real time 0.0038 + LOOP+: cpu time 0.1392: real time 0.1430 + RANDOM_SEED = 688344966 4152 0 + IONSTEP: cpu time 0.0005: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.320098 see above + kinetic energy EKIN = 0.205248 + kin. lattice EKIN_LAT= 0.000000 (temperature 793.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.114850 eV + + + +--------------------------------------- Ionic step 346 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16739 3.93422 4.07090 0.00205 -0.01615 -0.00117 + in kB 427.32121 403.41218 417.42770 0.21047 -1.65572 -0.11953 + external pressure = 416.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.01 kB + total pressure = 430.06 kB + Total+kin. 432.510 411.882 445.800 -3.651 -15.944 2.569 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24643 1.81152 0.02354 0.120550 1.346023 -0.872545 + 1.00683 0.67809 1.19814 -0.120550 -1.346023 0.872545 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31395124 eV + + ML energy without entropy= -23.31395124 ML energy(sigma->0) = -23.31395124 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0037: real time 0.0054 + RANDOM_SEED = 688344966 4164 0 + IONSTEP: cpu time 0.0004: real time 0.0016 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.313951 see above + kinetic energy EKIN = 0.201564 + kin. lattice EKIN_LAT= 0.000000 (temperature 779.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.112388 eV + + + +--------------------------------------- Ionic step 347 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16988 3.92309 4.07187 0.00038 -0.01656 -0.00021 + in kB 427.57674 402.27104 417.52735 0.03871 -1.69787 -0.02116 + external pressure = 415.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.65 kB + total pressure = 429.44 kB + Total+kin. 433.502 410.301 444.515 -3.767 -15.809 3.661 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25202 1.80507 0.03302 0.021608 1.378767 -0.871000 + 1.00389 0.67455 1.20773 -0.021608 -1.378767 0.871000 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31068134 eV + + ML energy without entropy= -23.31068134 ML energy(sigma->0) = -23.31068134 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 4176 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.310681 see above + kinetic energy EKIN = 0.198038 + kin. lattice EKIN_LAT= 0.000000 (temperature 766.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.112644 eV + + + +--------------------------------------- Ionic step 348 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16926 3.91780 4.07548 -0.00148 -0.01644 0.00078 + in kB 427.51284 401.72889 417.89707 -0.15141 -1.68590 0.07973 + external pressure = 415.71 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.48 kB + total pressure = 429.20 kB + Total+kin. 434.060 409.766 443.765 -2.953 -15.822 2.642 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25780 1.79924 0.04168 -0.083322 1.393798 -0.855763 + 1.00061 0.67005 1.21770 0.083322 -1.393798 0.855763 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30969126 eV + + ML energy without entropy= -23.30969126 ML energy(sigma->0) = -23.30969126 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4188 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.309691 see above + kinetic energy EKIN = 0.197830 + kin. lattice EKIN_LAT= 0.000000 (temperature 765.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.111861 eV + + + +--------------------------------------- Ionic step 349 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16529 3.91940 4.08151 -0.00334 -0.01577 0.00170 + in kB 427.10600 401.89296 418.51577 -0.34202 -1.61696 0.17399 + external pressure = 415.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.62 kB + total pressure = 429.46 kB + Total+kin. 433.616 409.318 445.451 -1.877 -15.706 1.972 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26356 1.79448 0.04986 -0.187957 1.388749 -0.826791 + 0.99734 0.66482 1.22841 0.187957 -1.388749 0.826791 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31123971 eV + + ML energy without entropy= -23.31123971 ML energy(sigma->0) = -23.31123971 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4200 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.311240 see above + kinetic energy EKIN = 0.195472 + kin. lattice EKIN_LAT= 0.000000 (temperature 756.11 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.115768 eV + + + +--------------------------------------- Ionic step 350 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15818 3.92985 4.08957 -0.00502 -0.01451 0.00249 + in kB 426.37708 402.96455 419.34210 -0.51514 -1.48767 0.25510 + external pressure = 416.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.20 kB + total pressure = 429.42 kB + Total+kin. 432.196 410.620 445.458 -0.219 -15.584 0.662 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26890 1.79100 0.05716 -0.287895 1.357494 -0.783760 + 0.99406 0.65854 1.23948 0.287895 -1.357494 0.783760 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31607973 eV + + ML energy without entropy= -23.31607973 ML energy(sigma->0) = -23.31607973 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4212 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.316080 see above + kinetic energy EKIN = 0.195424 + kin. lattice EKIN_LAT= 0.000000 (temperature 755.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.120656 eV + + + +--------------------------------------- Ionic step 351 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14828 3.94794 4.09945 -0.00647 -0.01275 0.00312 + in kB 425.36144 404.81960 420.35526 -0.66361 -1.30694 0.32038 + external pressure = 416.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.60 kB + total pressure = 430.45 kB + Total+kin. 430.730 413.532 447.087 0.988 -16.248 -0.142 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27402 1.78868 0.06375 -0.384159 1.301675 -0.725452 + 0.99091 0.65123 1.25118 0.384159 -1.301675 0.725452 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32377984 eV + + ML energy without entropy= -23.32377984 ML energy(sigma->0) = -23.32377984 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4224 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.323780 see above + kinetic energy EKIN = 0.199885 + kin. lattice EKIN_LAT= 0.000000 (temperature 773.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.123895 eV + + + +--------------------------------------- Ionic step 352 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13655 3.97183 4.10845 -0.00754 -0.01086 0.00361 + in kB 424.15927 407.26906 421.27825 -0.77335 -1.11325 0.36992 + external pressure = 417.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.77 kB + total pressure = 431.34 kB + Total+kin. 428.784 417.631 447.614 1.720 -16.706 0.017 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27883 1.78731 0.07015 -0.473351 1.224150 -0.665100 + 0.98807 0.64299 1.26286 0.473351 -1.224150 0.665100 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33285450 eV + + ML energy without entropy= -23.33285450 ML energy(sigma->0) = -23.33285450 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4236 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.332854 see above + kinetic energy EKIN = 0.198508 + kin. lattice EKIN_LAT= 0.000000 (temperature 767.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.134347 eV + + + +--------------------------------------- Ionic step 353 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12470 3.99833 4.11787 -0.00810 -0.00884 0.00381 + in kB 422.94409 409.98638 422.24356 -0.83078 -0.90687 0.39087 + external pressure = 418.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.43 kB + total pressure = 431.82 kB + Total+kin. 426.331 421.439 447.693 1.318 -16.769 0.637 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28320 1.78674 0.07576 -0.547193 1.131159 -0.593801 + 0.98614 0.63422 1.27469 0.547193 -1.131159 0.593801 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34321451 eV + + ML energy without entropy= -23.34321451 ML energy(sigma->0) = -23.34321451 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4248 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.343215 see above + kinetic energy EKIN = 0.202064 + kin. lattice EKIN_LAT= 0.000000 (temperature 781.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141151 eV + + + +--------------------------------------- Ionic step 354 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11258 4.02593 4.12743 -0.00827 -0.00679 0.00376 + in kB 421.70125 412.81633 423.22380 -0.84801 -0.69643 0.38532 + external pressure = 419.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.24 kB + total pressure = 433.49 kB + Total+kin. 424.568 424.974 450.918 1.307 -17.350 0.917 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28734 1.78705 0.08108 -0.613173 1.024550 -0.510073 + 0.98467 0.62518 1.28728 0.613173 -1.024550 0.510073 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35405241 eV + + ML energy without entropy= -23.35405241 ML energy(sigma->0) = -23.35405241 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4260 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.354052 see above + kinetic energy EKIN = 0.215422 + kin. lattice EKIN_LAT= 0.000000 (temperature 833.29 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.138630 eV + + + +--------------------------------------- Ionic step 355 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10119 4.05555 4.13645 -0.00790 -0.00473 0.00338 + in kB 420.53300 415.85306 424.14930 -0.80982 -0.48456 0.34668 + external pressure = 420.18 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.29 kB + total pressure = 435.47 kB + Total+kin. 422.618 430.643 453.157 1.306 -18.827 1.063 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29098 1.78847 0.08574 -0.667075 0.894894 -0.411516 + 0.98376 0.61529 1.30046 0.667075 -0.894894 0.411516 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36591806 eV + + ML energy without entropy= -23.36591806 ML energy(sigma->0) = -23.36591806 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4272 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365918 see above + kinetic energy EKIN = 0.227486 + kin. lattice EKIN_LAT= 0.000000 (temperature 879.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.138432 eV + + + +--------------------------------------- Ionic step 356 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09137 4.08290 4.14354 -0.00711 -0.00295 0.00275 + in kB 419.52601 418.65752 424.87589 -0.72887 -0.30224 0.28199 + external pressure = 421.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.83 kB + total pressure = 436.85 kB + Total+kin. 420.968 434.823 454.762 0.866 -19.523 1.392 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29406 1.79037 0.09026 -0.709431 0.754649 -0.307790 + 0.98328 0.60503 1.31391 0.709431 -0.754649 0.307790 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37670832 eV + + ML energy without entropy= -23.37670832 ML energy(sigma->0) = -23.37670832 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4284 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376708 see above + kinetic energy EKIN = 0.237099 + kin. lattice EKIN_LAT= 0.000000 (temperature 917.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.139609 eV + + + +--------------------------------------- Ionic step 357 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08134 4.10666 4.14846 -0.00609 -0.00155 0.00196 + in kB 418.49822 421.09451 425.38064 -0.62458 -0.15868 0.20119 + external pressure = 421.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.59 kB + total pressure = 438.25 kB + Total+kin. 419.976 439.029 455.750 1.192 -20.727 1.079 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29715 1.79220 0.09482 -0.753300 0.607594 -0.202874 + 0.98267 0.59419 1.32747 0.753300 -0.607594 0.202874 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38493276 eV + + ML energy without entropy= -23.38493276 ML energy(sigma->0) = -23.38493276 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4296 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384933 see above + kinetic energy EKIN = 0.250158 + kin. lattice EKIN_LAT= 0.000000 (temperature 967.65 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.134775 eV + + + +--------------------------------------- Ionic step 358 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07386 4.12595 4.15125 -0.00474 -0.00048 0.00088 + in kB 417.73135 423.07232 425.66608 -0.48631 -0.04970 0.08982 + external pressure = 422.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.65 kB + total pressure = 439.81 kB + Total+kin. 418.463 443.063 457.904 0.751 -23.123 0.578 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29934 1.79389 0.09895 -0.784056 0.454100 -0.085707 + 0.98227 0.58271 1.34162 0.784056 -0.454100 0.085707 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39138664 eV + + ML energy without entropy= -23.39138664 ML energy(sigma->0) = -23.39138664 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4308 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.391387 see above + kinetic energy EKIN = 0.256092 + kin. lattice EKIN_LAT= 0.000000 (temperature 990.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.135295 eV + + + +--------------------------------------- Ionic step 359 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06810 4.14036 4.15115 -0.00315 0.00012 -0.00035 + in kB 417.14063 424.54994 425.65602 -0.32340 0.01219 -0.03582 + external pressure = 422.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.38 kB + total pressure = 439.82 kB + Total+kin. 417.753 444.841 456.879 0.392 -22.454 1.103 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30137 1.79620 0.10281 -0.808242 0.293207 0.032769 + 0.98226 0.57124 1.35561 0.808242 -0.293207 -0.032769 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39517347 eV + + ML energy without entropy= -23.39517347 ML energy(sigma->0) = -23.39517347 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4320 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395173 see above + kinetic energy EKIN = 0.257812 + kin. lattice EKIN_LAT= 0.000000 (temperature 997.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.137361 eV + + + +--------------------------------------- Ionic step 360 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06303 4.14929 4.14867 -0.00134 0.00021 -0.00155 + in kB 416.62034 425.46524 425.40211 -0.13740 0.02143 -0.15852 + external pressure = 422.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.90 kB + total pressure = 440.40 kB + Total+kin. 417.076 448.255 455.861 1.051 -22.777 0.389 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30310 1.79876 0.10728 -0.831904 0.121307 0.139866 + 0.98196 0.55912 1.36922 0.831904 -0.121307 -0.139866 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39576774 eV + + ML energy without entropy= -23.39576774 ML energy(sigma->0) = -23.39576774 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4332 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395768 see above + kinetic energy EKIN = 0.265403 + kin. lattice EKIN_LAT= 0.000000 (temperature 1026.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.130365 eV + + + +--------------------------------------- Ionic step 361 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05943 4.15133 4.14464 0.00066 -0.00017 -0.00268 + in kB 416.25132 425.67457 424.98907 0.06795 -0.01754 -0.27521 + external pressure = 422.30 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 18.41 kB + total pressure = 440.72 kB + Total+kin. 416.566 451.286 454.293 1.076 -23.441 0.276 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30453 1.80123 0.11217 -0.851313 -0.058784 0.236769 + 0.98171 0.54621 1.38239 0.851313 0.058784 -0.236769 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39326918 eV + + ML energy without entropy= -23.39326918 ML energy(sigma->0) = -23.39326918 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4344 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393269 see above + kinetic energy EKIN = 0.269759 + kin. lattice EKIN_LAT= 0.000000 (temperature 1043.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.123510 eV + + + +--------------------------------------- Ionic step 362 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05993 4.14554 4.13878 0.00272 -0.00099 -0.00378 + in kB 416.30219 425.08100 424.38804 0.27858 -0.10149 -0.38752 + external pressure = 421.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 18.50 kB + total pressure = 440.42 kB + Total+kin. 416.375 450.928 453.959 -0.122 -23.515 0.722 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30515 1.80390 0.11710 -0.854055 -0.241181 0.333585 + 0.98204 0.53329 1.39562 0.854055 0.241181 -0.333585 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38832755 eV + + ML energy without entropy= -23.38832755 ML energy(sigma->0) = -23.38832755 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4356 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388328 see above + kinetic energy EKIN = 0.262157 + kin. lattice EKIN_LAT= 0.000000 (temperature 1014.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.126170 eV + + + +--------------------------------------- Ionic step 363 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06490 4.13250 4.13201 0.00457 -0.00216 -0.00462 + in kB 416.81204 423.74434 423.69378 0.46814 -0.22108 -0.47357 + external pressure = 421.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.40 kB + total pressure = 438.81 kB + Total+kin. 417.029 447.651 451.756 -1.805 -21.757 1.662 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30499 1.80634 0.12240 -0.837597 -0.415055 0.419689 + 0.98324 0.52083 1.40831 0.837597 0.415055 -0.419689 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38180027 eV + + ML energy without entropy= -23.38180027 ML energy(sigma->0) = -23.38180027 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4368 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.381800 see above + kinetic energy EKIN = 0.246371 + kin. lattice EKIN_LAT= 0.000000 (temperature 953.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.135429 eV + + + +--------------------------------------- Ionic step 364 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07296 4.11243 4.12424 0.00620 -0.00368 -0.00525 + in kB 417.63895 421.68589 422.89731 0.63575 -0.37758 -0.53827 + external pressure = 420.74 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.33 kB + total pressure = 437.07 kB + Total+kin. 418.206 445.845 447.160 -3.031 -20.937 2.311 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30439 1.80856 0.12716 -0.808067 -0.587009 0.502117 + 0.98510 0.50827 1.42018 0.808067 0.587009 -0.502117 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37314325 eV + + ML energy without entropy= -23.37314325 ML energy(sigma->0) = -23.37314325 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4380 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373143 see above + kinetic energy EKIN = 0.226992 + kin. lattice EKIN_LAT= 0.000000 (temperature 878.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.146151 eV + + + +--------------------------------------- Ionic step 365 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08333 4.08775 4.11631 0.00742 -0.00541 -0.00559 + in kB 418.70217 419.15489 422.08425 0.76105 -0.55432 -0.57355 + external pressure = 419.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.75 kB + total pressure = 434.73 kB + Total+kin. 419.695 439.525 444.980 -3.546 -18.489 2.456 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30323 1.81058 0.13221 -0.766768 -0.743983 0.574937 + 0.98742 0.49672 1.43153 0.766768 0.743983 -0.574937 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36345873 eV + + ML energy without entropy= -23.36345873 ML energy(sigma->0) = -23.36345873 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4392 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.363459 see above + kinetic energy EKIN = 0.214893 + kin. lattice EKIN_LAT= 0.000000 (temperature 831.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.148566 eV + + + +--------------------------------------- Ionic step 366 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09723 4.05853 4.10830 0.00814 -0.00733 -0.00558 + in kB 420.12682 416.15885 421.26243 0.83503 -0.75160 -0.57267 + external pressure = 419.18 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.69 kB + total pressure = 433.87 kB + Total+kin. 422.292 434.420 444.896 -4.942 -17.381 2.996 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.30112 1.81257 0.13783 -0.704306 -0.892776 0.640135 + 0.99060 0.48581 1.44283 0.704306 0.892776 -0.640135 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35334460 eV + + ML energy without entropy= -23.35334460 ML energy(sigma->0) = -23.35334460 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4404 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.353345 see above + kinetic energy EKIN = 0.213265 + kin. lattice EKIN_LAT= 0.000000 (temperature 824.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.140080 eV + + + +--------------------------------------- Ionic step 367 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11199 4.02758 4.09970 0.00835 -0.00940 -0.00535 + in kB 421.64073 412.98533 420.38036 0.85589 -0.96338 -0.54884 + external pressure = 418.34 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.51 kB + total pressure = 432.84 kB + Total+kin. 424.633 428.622 445.272 -5.331 -16.933 3.608 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29863 1.81406 0.14384 -0.631129 -1.026289 0.702783 + 0.99434 0.47565 1.45431 0.631129 1.026289 -0.702783 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34264873 eV + + ML energy without entropy= -23.34264873 ML energy(sigma->0) = -23.34264873 + + MLFF: cpu time 0.0031: real time 0.0035 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 4416 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342649 see above + kinetic energy EKIN = 0.209793 + kin. lattice EKIN_LAT= 0.000000 (temperature 811.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.132856 eV + + + +--------------------------------------- Ionic step 368 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12746 3.99519 4.09264 0.00800 -0.01142 -0.00478 + in kB 423.22727 409.66451 419.65620 0.82042 -1.17115 -0.49061 + external pressure = 417.52 kB Pullay stress = 0.00 kB + + kinetic 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----------------------------------------------------------------------------------------------- + 0.715E-02 -.159E-01 0.369E-01 -.178E-14 0.000E+00 0.000E+00 -.325E-02 0.655E-02 -.129E-01 -.583E-02 0.144E-01 -.331E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.29542 1.81536 0.15062 -0.734251 -1.319554 0.966639 + 0.99868 0.46627 1.46539 0.732320 1.324580 -0.975697 + ----------------------------------------------------------------------------------- + total drift: -0.001931 0.005026 -0.009058 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.32502337 eV + + energy without entropy= -23.34950933 energy(sigma->0) = -23.33318535 + + d Force =-0.8305442E-03[-0.458E+00, 0.456E+00] d Energy = 0.2969432E-02-0.380E-02 + d Force = 0.7039146E-01[-0.806E+01, 0.820E+01] d Ewald = 0.7561329E-01-0.522E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0112: real time 0.0112 + RANDOM_SEED = 688344966 4428 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.325023 see above + kinetic energy EKIN = 0.195358 + kin. lattice EKIN_LAT= 0.000000 (temperature 755.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.129665 eV + + maximum distance moved by ions : 0.55E-02 + + + +--------------------------------------- Ionic step 369 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14167 3.96472 4.08737 0.00715 -0.01323 -0.00401 + in kB 424.68429 406.53978 419.11605 0.73320 -1.35635 -0.41090 + external pressure = 416.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.54 kB + total pressure = 429.32 kB + Total+kin. 429.841 416.930 441.202 -5.399 -13.043 2.778 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29178 1.81610 0.15752 -0.446177 -1.251238 0.787404 + 1.00331 0.45793 1.47545 0.446177 1.251238 -0.787404 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32309322 eV + + ML energy without entropy= -23.32309322 ML energy(sigma->0) = -23.32309322 + + MLFF: cpu time 0.0037: real time 0.0040 + LOOP+: cpu time 0.0839: real time 0.0868 + RANDOM_SEED = 688344966 4440 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.323093 see above + kinetic energy EKIN = 0.181348 + kin. lattice EKIN_LAT= 0.000000 (temperature 701.48 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141745 eV + + + +--------------------------------------- Ionic step 370 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15410 3.93537 4.08486 0.00586 -0.01474 -0.00305 + in kB 425.95837 403.53024 418.85896 0.60060 -1.51100 -0.31301 + external pressure = 416.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.29 kB + total pressure = 428.41 kB + Total+kin. 432.125 412.712 440.389 -5.390 -12.238 2.179 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28775 1.81630 0.16508 -0.340757 -1.342268 0.807529 + 1.00835 0.45007 1.48483 0.340757 1.342268 -0.807529 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31476303 eV + + ML energy without entropy= -23.31476303 ML energy(sigma->0) = -23.31476303 + + MLFF: cpu time 0.0034: real time 0.0037 + LOOP+: cpu time 0.0041: real time 0.0044 + RANDOM_SEED = 688344966 4452 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.314763 see above + kinetic energy EKIN = 0.173204 + kin. lattice EKIN_LAT= 0.000000 (temperature 669.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141559 eV + + + +--------------------------------------- Ionic step 371 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16334 3.91041 4.08616 0.00425 -0.01567 -0.00204 + in kB 426.90596 400.97112 418.99205 0.43532 -1.60633 -0.20941 + external pressure = 415.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.46 kB + total pressure = 427.09 kB + Total+kin. 433.266 407.971 440.022 -4.410 -10.749 0.891 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28358 1.81584 0.17348 -0.233757 -1.414385 0.807220 + 1.01339 0.44321 1.49326 0.233757 1.414385 -0.807220 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30856839 eV + + ML energy without entropy= -23.30856839 ML energy(sigma->0) = -23.30856839 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4464 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.308568 see above + kinetic energy EKIN = 0.165581 + kin. lattice EKIN_LAT= 0.000000 (temperature 640.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142988 eV + + + +--------------------------------------- Ionic step 372 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16945 3.89279 4.08891 0.00221 -0.01611 -0.00099 + in kB 427.53223 399.16462 419.27433 0.22624 -1.65155 -0.10179 + external pressure = 415.32 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.26 kB + total pressure = 426.58 kB + Total+kin. 435.057 404.386 440.295 -2.997 -10.385 -0.667 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27855 1.81439 0.18228 -0.117072 -1.462791 0.797701 + 1.01844 0.43746 1.50127 0.117072 1.462791 -0.797701 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30478478 eV + + ML energy without entropy= -23.30478478 ML energy(sigma->0) = -23.30478478 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4476 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.304785 see above + kinetic energy EKIN = 0.160994 + kin. lattice EKIN_LAT= 0.000000 (temperature 622.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143791 eV + + + +--------------------------------------- Ionic step 373 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17144 3.88396 4.09394 -0.00006 -0.01591 0.00002 + in kB 427.73653 398.25827 419.78947 -0.00595 -1.63116 0.00252 + external pressure = 415.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.84 kB + total pressure = 426.10 kB + Total+kin. 435.720 402.370 440.214 -1.579 -10.061 -1.589 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27336 1.81184 0.19154 0.003016 -1.486091 0.774094 + 1.02362 0.43286 1.50849 -0.003016 1.486091 -0.774094 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30394831 eV + + ML energy without entropy= -23.30394831 ML energy(sigma->0) = -23.30394831 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4488 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.303948 see above + kinetic energy EKIN = 0.161731 + kin. lattice EKIN_LAT= 0.000000 (temperature 625.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142217 eV + + + +--------------------------------------- Ionic step 374 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16913 3.88632 4.10131 -0.00223 -0.01496 0.00090 + in kB 427.49990 398.50084 420.54540 -0.22856 -1.53421 0.09187 + external pressure = 415.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.41 kB + total pressure = 426.93 kB + Total+kin. 434.581 402.436 443.771 0.683 -11.039 -3.468 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26810 1.80787 0.20197 0.115786 -1.478938 0.733601 + 1.02809 0.42957 1.51539 -0.115786 1.478938 -0.733601 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30704315 eV + + ML energy without entropy= -23.30704315 ML energy(sigma->0) = -23.30704315 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4500 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.307043 see above + kinetic energy EKIN = 0.166447 + kin. lattice EKIN_LAT= 0.000000 (temperature 643.84 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.140596 eV + + + +--------------------------------------- Ionic step 375 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16301 3.89743 4.11145 -0.00429 -0.01331 0.00162 + in kB 426.87200 399.64015 421.58497 -0.44005 -1.36485 0.16588 + external pressure = 416.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.46 kB + total pressure = 427.49 kB + Total+kin. 433.621 404.620 444.225 1.970 -11.975 -4.531 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26299 1.80261 0.21299 0.226116 -1.447522 0.671272 + 1.03250 0.42716 1.52096 -0.226116 1.447522 -0.671272 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31342345 eV + + ML energy without entropy= -23.31342345 ML energy(sigma->0) = -23.31342345 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4512 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.313423 see above + kinetic energy EKIN = 0.170608 + kin. lattice EKIN_LAT= 0.000000 (temperature 659.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142815 eV + + + +--------------------------------------- Ionic step 376 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15368 3.91813 4.12175 -0.00604 -0.01124 0.00214 + in kB 425.91592 401.76247 422.64113 -0.61969 -1.15258 0.21967 + external pressure = 416.77 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.96 kB + total pressure = 428.74 kB + Total+kin. 431.863 408.236 446.115 3.303 -13.123 -4.851 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25821 1.79610 0.22451 0.329967 -1.387742 0.597291 + 1.03665 0.42602 1.52602 -0.329967 1.387742 -0.597291 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32265272 eV + + ML energy without entropy= -23.32265272 ML energy(sigma->0) = -23.32265272 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4524 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.322653 see above + kinetic energy EKIN = 0.178651 + kin. lattice EKIN_LAT= 0.000000 (temperature 691.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.144002 eV + + + +--------------------------------------- Ionic step 377 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14201 3.94294 4.13201 -0.00746 -0.00898 0.00243 + in kB 424.71892 404.30660 423.69362 -0.76526 -0.92105 0.24959 + external pressure = 417.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.51 kB + total pressure = 430.08 kB + Total+kin. 429.979 411.662 448.598 3.428 -13.777 -4.436 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25400 1.78907 0.23662 0.428147 -1.312398 0.510943 + 1.04086 0.42571 1.53062 -0.428147 1.312398 -0.510943 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33269304 eV + + ML energy without entropy= -23.33269304 ML energy(sigma->0) = -23.33269304 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4536 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.332693 see above + kinetic energy EKIN = 0.188694 + kin. lattice EKIN_LAT= 0.000000 (temperature 729.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143999 eV + + + +--------------------------------------- Ionic step 378 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12815 3.97239 4.14110 -0.00850 -0.00667 0.00248 + in kB 423.29764 407.32666 424.62574 -0.87115 -0.68442 0.25471 + external pressure = 418.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.34 kB + total pressure = 431.76 kB + Total+kin. 428.177 417.277 449.824 4.293 -15.547 -4.890 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24988 1.78088 0.24900 0.522948 -1.216834 0.415419 + 1.04485 0.42598 1.53471 -0.522948 1.216834 -0.415419 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34336311 eV + + ML energy without entropy= -23.34336311 ML energy(sigma->0) = -23.34336311 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4548 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.343363 see above + kinetic energy EKIN = 0.204979 + kin. lattice EKIN_LAT= 0.000000 (temperature 792.89 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.138385 eV + + + +--------------------------------------- Ionic step 379 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11293 4.00647 4.14843 -0.00896 -0.00441 0.00223 + in kB 421.73711 410.82075 425.37747 -0.91905 -0.45181 0.22844 + external pressure = 419.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.76 kB + total pressure = 434.07 kB + Total+kin. 425.883 424.281 452.044 5.080 -17.843 -5.036 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24606 1.77143 0.26187 0.610620 -1.095555 0.309446 + 1.04851 0.42718 1.53844 -0.610620 1.095555 -0.309446 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35475759 eV + + ML energy without entropy= -23.35475759 ML energy(sigma->0) = -23.35475759 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4560 0 + IONSTEP: cpu time 0.0004: real time 0.0022 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.354758 see above + kinetic energy EKIN = 0.222915 + kin. lattice EKIN_LAT= 0.000000 (temperature 862.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.131843 eV + + + +--------------------------------------- Ionic step 380 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09764 4.04134 4.15335 -0.00883 -0.00239 0.00164 + in kB 420.16917 414.39670 425.88137 -0.90495 -0.24536 0.16801 + external pressure = 420.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.79 kB + total pressure = 435.94 kB + Total+kin. 423.471 431.698 452.644 4.496 -20.165 -3.564 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24320 1.76074 0.27490 0.688386 -0.955260 0.195805 + 1.05225 0.42872 1.54169 -0.688386 0.955260 -0.195805 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36547623 eV + + ML energy without entropy= -23.36547623 ML energy(sigma->0) = -23.36547623 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0055 + RANDOM_SEED = 688344966 4572 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365476 see above + kinetic energy EKIN = 0.229408 + kin. lattice EKIN_LAT= 0.000000 (temperature 887.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.136068 eV + + + +--------------------------------------- Ionic step 381 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08407 4.07324 4.15531 -0.00812 -0.00084 0.00078 + in kB 418.77836 417.66739 426.08257 -0.83272 -0.08627 0.07967 + external pressure = 420.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.61 kB + total pressure = 436.45 kB + Total+kin. 420.910 436.168 452.268 4.003 -20.181 -3.228 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24075 1.74975 0.28780 0.751328 -0.805669 0.082784 + 1.05515 0.43069 1.54488 -0.751328 0.805669 -0.082784 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37439376 eV + + ML energy without entropy= -23.37439376 ML energy(sigma->0) = -23.37439376 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4584 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374394 see above + kinetic energy EKIN = 0.233202 + kin. lattice EKIN_LAT= 0.000000 (temperature 902.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141192 eV + + + +--------------------------------------- Ionic step 382 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07200 4.10232 4.15446 -0.00689 0.00019 -0.00024 + in kB 417.53988 420.64884 425.99537 -0.70627 0.01913 -0.02469 + external pressure = 421.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.32 kB + total pressure = 437.72 kB + Total+kin. 419.138 442.147 451.864 3.211 -20.816 -1.580 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23912 1.73798 0.30050 0.804160 -0.639901 -0.023392 + 1.05799 0.43320 1.54850 -0.804160 0.639901 0.023392 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38150582 eV + + ML energy without entropy= -23.38150582 ML energy(sigma->0) = -23.38150582 + + MLFF: cpu time 0.0032: real time 0.0044 + LOOP+: cpu time 0.0036: real time 0.0049 + RANDOM_SEED = 688344966 4596 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.381506 see above + kinetic energy EKIN = 0.240198 + kin. lattice EKIN_LAT= 0.000000 (temperature 929.12 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141308 eV + + + +--------------------------------------- Ionic step 383 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06370 4.12525 4.15152 -0.00525 0.00069 -0.00130 + in kB 416.68866 423.00081 425.69382 -0.53835 0.07092 -0.13368 + external pressure = 421.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.57 kB + total pressure = 438.36 kB + Total+kin. 417.370 445.745 451.973 1.938 -20.925 -0.733 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23813 1.72586 0.31307 0.838308 -0.469584 -0.119244 + 1.05990 0.43570 1.55287 -0.838308 0.469584 0.119244 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38666145 eV + + ML energy without entropy= -23.38666145 ML energy(sigma->0) = -23.38666145 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 4608 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386661 see above + kinetic energy EKIN = 0.246214 + kin. lattice EKIN_LAT= 0.000000 (temperature 952.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.140447 eV + + + +--------------------------------------- Ionic step 384 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05713 4.14182 4.14702 -0.00337 0.00077 -0.00244 + in kB 416.01562 424.69958 425.23231 -0.34602 0.07854 -0.24977 + external pressure = 421.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.11 kB + total pressure = 439.09 kB + Total+kin. 416.438 448.223 452.612 2.058 -21.132 -1.211 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23712 1.71358 0.32580 0.866052 -0.293421 -0.212734 + 1.06125 0.43850 1.55761 -0.866052 0.293421 0.212734 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38907730 eV + + ML energy without entropy= -23.38907730 ML energy(sigma->0) = -23.38907730 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4620 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389077 see above + kinetic energy EKIN = 0.247753 + kin. lattice EKIN_LAT= 0.000000 (temperature 958.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141324 eV + + + +--------------------------------------- Ionic step 385 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05386 4.15090 4.14152 -0.00141 0.00044 -0.00349 + in kB 415.68051 425.63057 424.66868 -0.14409 0.04501 -0.35753 + external pressure = 421.99 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.79 kB + total pressure = 438.79 kB + Total+kin. 415.797 449.017 451.545 1.313 -20.752 -1.186 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23644 1.70127 0.33821 0.880613 -0.120738 -0.297203 + 1.06181 0.44095 1.56281 -0.880613 0.120738 0.297203 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38920208 eV + + ML energy without entropy= -23.38920208 ML energy(sigma->0) = -23.38920208 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4632 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389202 see above + kinetic energy EKIN = 0.239552 + kin. lattice EKIN_LAT= 0.000000 (temperature 926.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.149650 eV + + + +--------------------------------------- Ionic step 386 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05398 4.15283 4.13576 0.00058 -0.00022 -0.00435 + in kB 415.69295 425.82841 424.07776 0.05898 -0.02300 -0.44608 + external pressure = 421.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.00 kB + total pressure = 437.87 kB + Total+kin. 415.779 448.293 449.529 0.933 -19.065 -1.884 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23585 1.68922 0.35004 0.881677 0.049585 -0.369637 + 1.06133 0.44346 1.56844 -0.881677 -0.049585 0.369637 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38755873 eV + + ML energy without entropy= -23.38755873 ML energy(sigma->0) = -23.38755873 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4644 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387559 see above + kinetic energy EKIN = 0.225727 + kin. lattice EKIN_LAT= 0.000000 (temperature 873.15 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.161831 eV + + + +--------------------------------------- Ionic step 387 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05830 4.14782 4.13057 0.00244 -0.00113 -0.00491 + in kB 416.13525 425.31432 423.54546 0.25063 -0.11595 -0.50312 + external pressure = 421.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.92 kB + total pressure = 436.58 kB + Total+kin. 416.388 446.516 446.840 -0.449 -16.851 -1.474 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23597 1.67753 0.36100 0.864829 0.215635 -0.426569 + 1.06003 0.44597 1.57451 -0.864829 -0.215635 0.426569 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38497482 eV + + ML energy without entropy= -23.38497482 ML energy(sigma->0) = -23.38497482 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4656 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384975 see above + kinetic energy EKIN = 0.209411 + kin. lattice EKIN_LAT= 0.000000 (temperature 810.03 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.175564 eV + + + +--------------------------------------- Ionic step 388 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06625 4.13721 4.12512 0.00400 -0.00220 -0.00527 + in kB 416.95047 424.22691 422.98669 0.41057 -0.22517 -0.54053 + external pressure = 421.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.79 kB + total pressure = 435.17 kB + Total+kin. 417.549 443.023 444.947 -2.565 -15.823 0.855 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23755 1.66647 0.37160 0.831641 0.368765 -0.480479 + 1.05879 0.44802 1.58048 -0.831641 -0.368765 0.480479 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38143327 eV + + ML energy without entropy= -23.38143327 ML energy(sigma->0) = -23.38143327 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4668 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.381433 see above + kinetic energy EKIN = 0.198664 + kin. lattice EKIN_LAT= 0.000000 (temperature 768.46 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.182769 eV + + + +--------------------------------------- Ionic step 389 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07547 4.12136 4.12079 0.00535 -0.00339 -0.00539 + in kB 417.89619 422.60136 422.54303 0.54815 -0.34742 -0.55295 + external pressure = 421.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.40 kB + total pressure = 434.41 kB + Total+kin. 418.730 441.369 443.134 -2.628 -15.144 0.325 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23922 1.65535 0.38154 0.792143 0.518251 -0.522531 + 1.05710 0.44973 1.58679 -0.792143 -0.518251 0.522531 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37664527 eV + + ML energy without entropy= -23.37664527 ML energy(sigma->0) = -23.37664527 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4680 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376645 see above + kinetic energy EKIN = 0.188829 + kin. lattice EKIN_LAT= 0.000000 (temperature 730.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187817 eV + + + +--------------------------------------- Ionic step 390 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08552 4.10084 4.11807 0.00644 -0.00462 -0.00528 + in kB 418.92670 420.49787 422.26379 0.66043 -0.47366 -0.54166 + external pressure = 420.56 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.44 kB + total pressure = 433.01 kB + Total+kin. 419.998 438.147 440.875 -2.887 -13.420 0.252 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24115 1.64457 0.39062 0.747379 0.662489 -0.551581 + 1.05524 0.45136 1.59335 -0.747379 -0.662489 0.551581 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37088623 eV + + ML energy without entropy= -23.37088623 ML energy(sigma->0) = -23.37088623 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4692 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370886 see above + kinetic energy EKIN = 0.176811 + kin. lattice EKIN_LAT= 0.000000 (temperature 683.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194075 eV + + + +--------------------------------------- Ionic step 391 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09738 4.07826 4.11689 0.00708 -0.00574 -0.00492 + in kB 420.14297 418.18213 422.14274 0.72597 -0.58815 -0.50437 + external pressure = 420.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.80 kB + total pressure = 431.96 kB + Total+kin. 422.042 432.920 440.906 -2.752 -12.120 -1.023 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24320 1.63466 0.39925 0.688968 0.789843 -0.567770 + 1.05231 0.45244 1.60056 -0.688968 -0.789843 0.567770 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36568924 eV + + ML energy without entropy= -23.36568924 ML energy(sigma->0) = -23.36568924 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4704 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365689 see above + kinetic energy EKIN = 0.162148 + kin. lattice EKIN_LAT= 0.000000 (temperature 627.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.203541 eV + + + +--------------------------------------- Ionic step 392 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10882 4.05680 4.11676 0.00729 -0.00665 -0.00445 + in kB 421.31581 415.98115 422.13028 0.74791 -0.68164 -0.45648 + external pressure = 419.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.44 kB + total pressure = 430.25 kB + Total+kin. 423.565 427.946 439.228 -1.802 -11.249 -1.845 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24512 1.62568 0.40717 0.626868 0.893506 -0.575290 + 1.04892 0.45243 1.60781 -0.626868 -0.893506 0.575290 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36124900 eV + + ML energy without entropy= -23.36124900 ML energy(sigma->0) = -23.36124900 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4716 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.361249 see above + kinetic energy EKIN = 0.148177 + kin. lattice EKIN_LAT= 0.000000 (temperature 573.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.213072 eV + + + +--------------------------------------- Ionic step 393 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12011 4.03554 4.11678 0.00718 -0.00749 -0.00394 + in kB 422.47336 413.80200 422.13180 0.73606 -0.76827 -0.40395 + external pressure = 419.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.84 kB + total pressure = 429.31 kB + Total+kin. 425.171 424.977 437.790 -1.574 -11.178 -1.891 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24722 1.61703 0.41472 0.558947 0.985210 -0.581732 + 1.04521 0.45173 1.61477 -0.558947 -0.985210 0.581732 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35688685 eV + + ML energy without entropy= -23.35688685 ML energy(sigma->0) = -23.35688685 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4728 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.356887 see above + kinetic energy EKIN = 0.142783 + kin. lattice EKIN_LAT= 0.000000 (temperature 552.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.214103 eV + + + +--------------------------------------- Ionic step 394 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13124 4.01606 4.11837 0.00666 -0.00807 -0.00329 + in kB 423.61461 411.80439 422.29452 0.68329 -0.82758 -0.33769 + external pressure = 419.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.73 kB + total pressure = 428.97 kB + Total+kin. 427.325 421.014 438.568 -1.143 -10.421 -3.020 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24947 1.60924 0.42187 0.480618 1.061481 -0.575697 + 1.04074 0.45056 1.62243 -0.480618 -1.061481 0.575697 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35389118 eV + + ML energy without entropy= -23.35389118 ML energy(sigma->0) = -23.35389118 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4740 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.353891 see above + kinetic energy EKIN = 0.141703 + kin. lattice EKIN_LAT= 0.000000 (temperature 548.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.212188 eV + + + +--------------------------------------- Ionic step 395 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14080 3.99932 4.12102 0.00589 -0.00839 -0.00263 + in kB 424.59458 410.08743 422.56658 0.60360 -0.85999 -0.26983 + external pressure = 419.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.67 kB + total pressure = 428.76 kB + Total+kin. 428.380 418.132 439.759 -0.837 -10.453 -3.058 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25196 1.60211 0.42883 0.400397 1.122475 -0.560897 + 1.03634 0.44873 1.63064 -0.400397 -1.122475 0.560897 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35185342 eV + + ML energy without entropy= -23.35185342 ML energy(sigma->0) = -23.35185342 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4752 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.351853 see above + kinetic energy EKIN = 0.144304 + kin. lattice EKIN_LAT= 0.000000 (temperature 558.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.207549 eV + + + +--------------------------------------- Ionic step 396 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14884 3.98699 4.12467 0.00481 -0.00837 -0.00195 + in kB 425.41962 408.82310 422.94074 0.49272 -0.85845 -0.19980 + external pressure = 419.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.11 kB + total pressure = 429.17 kB + Total+kin. 429.612 416.045 441.866 -0.699 -11.039 -2.795 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25507 1.59570 0.43567 0.314021 1.164629 -0.535960 + 1.03203 0.44597 1.63963 -0.314021 -1.164629 0.535960 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35150125 eV + + ML energy without entropy= -23.35150125 ML energy(sigma->0) = -23.35150125 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4764 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.351501 see above + kinetic energy EKIN = 0.148483 + kin. lattice EKIN_LAT= 0.000000 (temperature 574.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.203019 eV + + + +--------------------------------------- Ionic step 397 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15478 3.97948 4.12866 0.00354 -0.00809 -0.00131 + in kB 426.02865 408.05301 423.34970 0.36283 -0.82950 -0.13431 + external pressure = 419.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.23 kB + total pressure = 429.37 kB + Total+kin. 430.452 415.477 442.184 0.258 -11.815 -3.355 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25812 1.58976 0.44219 0.225807 1.188879 -0.504931 + 1.02751 0.44212 1.64882 -0.225807 -1.188879 0.504931 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35248209 eV + + ML energy without entropy= -23.35248209 ML energy(sigma->0) = -23.35248209 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4776 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.352482 see above + kinetic energy EKIN = 0.148106 + kin. lattice EKIN_LAT= 0.000000 (temperature 572.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.204376 eV + + + +--------------------------------------- Ionic step 398 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15862 3.97664 4.13317 0.00208 -0.00752 -0.00070 + in kB 426.42208 407.76159 423.81272 0.21353 -0.77081 -0.07181 + external pressure = 419.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.08 kB + total pressure = 429.41 kB + Total+kin. 431.667 415.806 440.771 1.576 -11.951 -4.633 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26103 1.58424 0.44782 0.131578 1.196795 -0.464882 + 1.02232 0.43726 1.65790 -0.131578 -1.196795 0.464882 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35482208 eV + + ML energy without entropy= -23.35482208 ML energy(sigma->0) = -23.35482208 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4788 0 + IONSTEP: cpu time 0.0005: real time 0.0007 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.354822 see above + kinetic energy EKIN = 0.151091 + kin. lattice EKIN_LAT= 0.000000 (temperature 584.44 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.203731 eV + + + +--------------------------------------- Ionic step 399 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15978 3.98178 4.13678 0.00044 -0.00676 -0.00014 + in kB 426.54137 408.28872 424.18237 0.04563 -0.69341 -0.01429 + external pressure = 419.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.65 kB + total pressure = 430.32 kB + Total+kin. 432.656 416.862 441.455 2.790 -12.837 -4.521 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26443 1.57980 0.45353 0.028522 1.177397 -0.425101 + 1.01688 0.43108 1.66706 -0.028522 -1.177397 0.425101 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35911909 eV + + ML energy without entropy= -23.35911909 ML energy(sigma->0) = -23.35911909 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 4800 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.359119 see above + kinetic energy EKIN = 0.158744 + kin. lattice EKIN_LAT= 0.000000 (temperature 614.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.200375 eV + + + +--------------------------------------- Ionic step 400 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15800 3.99145 4.14076 -0.00112 -0.00577 0.00032 + in kB 426.35875 409.28077 424.59037 -0.11521 -0.59124 0.03301 + external pressure = 420.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.09 kB + total pressure = 431.16 kB + Total+kin. 432.505 418.913 442.075 3.839 -13.568 -5.345 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26766 1.57591 0.45873 -0.074108 1.141640 -0.374817 + 1.01131 0.42403 1.67659 0.074108 -1.141640 0.374817 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36431440 eV + + ML energy without entropy= -23.36431440 ML energy(sigma->0) = -23.36431440 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4812 0 + IONSTEP: cpu time 0.0005: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.364314 see above + kinetic energy EKIN = 0.162182 + kin. lattice EKIN_LAT= 0.000000 (temperature 627.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.202132 eV + + + +--------------------------------------- Ionic step 401 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15367 4.00248 4.14482 -0.00257 -0.00467 0.00065 + in kB 425.91442 410.41216 425.00664 -0.26346 -0.47874 0.06663 + external pressure = 420.44 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.10 kB + total pressure = 431.54 kB + Total+kin. 431.842 419.758 443.023 3.770 -13.455 -5.508 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27093 1.57242 0.46359 -0.175447 1.100073 -0.316450 + 1.00590 0.41690 1.68648 0.175447 -1.100073 0.316450 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36905571 eV + + ML energy without entropy= -23.36905571 ML energy(sigma->0) = -23.36905571 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 4824 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.369056 see above + kinetic energy EKIN = 0.163438 + kin. lattice EKIN_LAT= 0.000000 (temperature 632.20 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.205618 eV + + + +--------------------------------------- Ionic step 402 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14672 4.01720 4.14840 -0.00383 -0.00348 0.00082 + in kB 425.20203 411.92102 425.37397 -0.39283 -0.35665 0.08387 + external pressure = 420.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.28 kB + total pressure = 432.11 kB + Total+kin. 430.988 421.948 443.393 4.490 -13.764 -5.882 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27411 1.56967 0.46801 -0.275430 1.042799 -0.250426 + 1.00053 0.40915 1.69657 0.275430 -1.042799 0.250426 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37409029 eV + + ML energy without entropy= -23.37409029 ML energy(sigma->0) = -23.37409029 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 4836 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374090 see above + kinetic energy EKIN = 0.169903 + kin. lattice EKIN_LAT= 0.000000 (temperature 657.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.204187 eV + + + +--------------------------------------- Ionic step 403 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13755 4.03638 4.15093 -0.00477 -0.00228 0.00080 + in kB 424.26139 413.88825 425.63375 -0.48869 -0.23415 0.08225 + external pressure = 421.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.01 kB + total pressure = 433.28 kB + Total+kin. 429.312 425.012 445.503 4.750 -14.754 -5.216 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27745 1.56805 0.47257 -0.370493 0.963538 -0.179545 + 0.99574 0.40065 1.70721 0.370493 -0.963538 0.179545 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37968231 eV + + ML energy without entropy= -23.37968231 ML energy(sigma->0) = -23.37968231 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4848 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379682 see above + kinetic energy EKIN = 0.178590 + kin. lattice EKIN_LAT= 0.000000 (temperature 690.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201093 eV + + + +--------------------------------------- Ionic step 404 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12665 4.05825 4.15230 -0.00532 -0.00118 0.00059 + in kB 423.14380 416.13023 425.77374 -0.54553 -0.12101 0.06068 + external pressure = 421.68 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.44 kB + total pressure = 434.12 kB + Total+kin. 427.714 428.805 445.849 5.426 -15.312 -5.284 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28056 1.56737 0.47692 -0.460793 0.864848 -0.104461 + 0.99115 0.39143 1.71799 0.460793 -0.864848 0.104461 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38519752 eV + + ML energy without entropy= -23.38519752 ML energy(sigma->0) = -23.38519752 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4860 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.385198 see above + kinetic energy EKIN = 0.183048 + kin. lattice EKIN_LAT= 0.000000 (temperature 708.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.202149 eV + + + +--------------------------------------- Ionic step 405 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11444 4.08134 4.15239 -0.00545 -0.00025 0.00018 + in kB 421.89224 418.49817 425.78289 -0.55861 -0.02599 0.01847 + external pressure = 422.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.63 kB + total pressure = 434.69 kB + Total+kin. 425.987 433.541 444.527 5.874 -15.754 -4.949 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28360 1.56744 0.48079 -0.546646 0.747227 -0.026281 + 0.98686 0.38136 1.72855 0.546646 -0.747227 0.026281 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39011524 eV + + ML energy without entropy= -23.39011524 ML energy(sigma->0) = -23.39011524 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4872 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390115 see above + kinetic energy EKIN = 0.189080 + kin. lattice EKIN_LAT= 0.000000 (temperature 731.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201035 eV + + + +--------------------------------------- Ionic step 406 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10096 4.10288 4.15133 -0.00521 0.00043 -0.00043 + in kB 420.50988 420.70616 425.67511 -0.53412 0.04359 -0.04451 + external pressure = 422.30 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.23 kB + total pressure = 435.53 kB + Total+kin. 424.564 437.486 444.544 6.489 -16.520 -5.303 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28648 1.56778 0.48457 -0.631466 0.619458 0.053821 + 0.98250 0.37073 1.73917 0.631466 -0.619458 -0.053821 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39325070 eV + + ML energy without entropy= -23.39325070 ML energy(sigma->0) = -23.39325070 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4884 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393251 see above + kinetic energy EKIN = 0.198426 + kin. lattice EKIN_LAT= 0.000000 (temperature 767.54 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194824 eV + + + +--------------------------------------- Ionic step 407 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08764 4.12114 4.14900 -0.00459 0.00085 -0.00127 + in kB 419.14392 422.57893 425.43529 -0.47077 0.08725 -0.13034 + external pressure = 422.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.92 kB + total pressure = 436.30 kB + Total+kin. 422.528 439.579 446.797 6.251 -17.478 -5.549 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28891 1.56834 0.48864 -0.707942 0.488076 0.138379 + 0.97839 0.36004 1.75046 0.707942 -0.488076 -0.138379 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39440513 eV + + ML energy without entropy= -23.39440513 ML energy(sigma->0) = -23.39440513 + + MLFF: cpu time 0.0032: real time 0.0043 + LOOP+: cpu time 0.0036: real time 0.0048 + RANDOM_SEED = 688344966 4896 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394405 see above + kinetic energy EKIN = 0.204774 + kin. lattice EKIN_LAT= 0.000000 (temperature 792.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.189631 eV + + + +--------------------------------------- Ionic step 408 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07547 4.13615 4.14556 -0.00356 0.00094 -0.00220 + in kB 417.89592 424.11842 425.08285 -0.36505 0.09622 -0.22558 + external pressure = 422.37 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.10 kB + total pressure = 436.47 kB + Total+kin. 420.409 442.761 446.242 5.902 -17.768 -4.951 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29084 1.56916 0.49306 -0.772827 0.347690 0.216564 + 0.97475 0.34886 1.76155 0.772827 -0.347690 -0.216564 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39411653 eV + + ML energy without entropy= -23.39411653 ML energy(sigma->0) = -23.39411653 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 4908 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394117 see above + kinetic energy EKIN = 0.203566 + kin. lattice EKIN_LAT= 0.000000 (temperature 787.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.190551 eV + + + +--------------------------------------- Ionic step 409 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06423 4.14665 4.14174 -0.00226 0.00072 -0.00313 + in kB 416.74400 425.19463 424.69181 -0.23165 0.07419 -0.32139 + external pressure = 422.21 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.75 kB + total pressure = 435.96 kB + Total+kin. 418.639 445.105 444.145 5.103 -17.527 -3.691 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29275 1.56969 0.49770 -0.830133 0.205981 0.284599 + 0.97173 0.33729 1.77202 0.830133 -0.205981 -0.284599 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39205664 eV + + ML energy without entropy= -23.39205664 ML energy(sigma->0) = -23.39205664 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4920 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392057 see above + kinetic energy EKIN = 0.198374 + kin. lattice EKIN_LAT= 0.000000 (temperature 767.34 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.193683 eV + + + +--------------------------------------- Ionic step 410 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05508 4.15233 4.13762 -0.00076 0.00028 -0.00405 + in kB 415.80518 425.77706 424.26877 -0.07795 0.02867 -0.41491 + external pressure = 421.95 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.39 kB + total pressure = 435.34 kB + Total+kin. 417.148 445.742 443.123 4.753 -17.188 -3.746 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29392 1.57007 0.50257 -0.875726 0.065894 0.346363 + 0.96896 0.32570 1.78218 0.875726 -0.065894 -0.346363 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38865023 eV + + ML energy without entropy= -23.38865023 ML energy(sigma->0) = -23.38865023 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4932 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388650 see above + kinetic energy EKIN = 0.193317 + kin. lattice EKIN_LAT= 0.000000 (temperature 747.78 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.195333 eV + + + +--------------------------------------- Ionic step 411 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04847 4.15336 4.13269 0.00085 -0.00035 -0.00497 + in kB 415.12730 425.88252 423.76312 0.08703 -0.03633 -0.50976 + external pressure = 421.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.06 kB + total pressure = 434.65 kB + Total+kin. 415.885 445.115 442.946 3.689 -17.138 -3.136 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29473 1.57040 0.50746 -0.909214 -0.071077 0.409106 + 0.96685 0.31432 1.79245 0.909214 0.071077 -0.409106 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38397847 eV + + ML energy without entropy= -23.38397847 ML energy(sigma->0) = -23.38397847 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4944 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383978 see above + kinetic energy EKIN = 0.188812 + kin. lattice EKIN_LAT= 0.000000 (temperature 730.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.195166 eV + + + +--------------------------------------- Ionic step 412 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04613 4.14941 4.12786 0.00256 -0.00119 -0.00570 + in kB 414.88729 425.47829 423.26832 0.26286 -0.12239 -0.58425 + external pressure = 421.21 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.80 kB + total pressure = 434.01 kB + Total+kin. 415.172 445.701 441.164 2.649 -16.648 -2.646 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29464 1.57079 0.51257 -0.923651 -0.211976 0.462591 + 0.96547 0.30265 1.80217 0.923651 0.211976 -0.462591 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37908450 eV + + ML energy without entropy= -23.37908450 ML energy(sigma->0) = -23.37908450 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4956 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379084 see above + kinetic energy EKIN = 0.179494 + kin. lattice EKIN_LAT= 0.000000 (temperature 694.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199591 eV + + + +--------------------------------------- Ionic step 413 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04815 4.14113 4.12336 0.00413 -0.00213 -0.00618 + in kB 415.09419 424.62867 422.80630 0.42314 -0.21838 -0.63400 + external pressure = 420.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.79 kB + total pressure = 432.63 kB + Total+kin. 415.315 443.689 438.899 1.571 -15.441 -2.323 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29363 1.57076 0.51775 -0.919249 -0.343813 0.507386 + 0.96479 0.29132 1.81121 0.919249 0.343813 -0.507386 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37437635 eV + + ML energy without entropy= -23.37437635 ML energy(sigma->0) = -23.37437635 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 4968 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374376 see above + kinetic energy EKIN = 0.167153 + kin. lattice EKIN_LAT= 0.000000 (temperature 646.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.207224 eV + + + +--------------------------------------- Ionic step 414 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05311 4.12933 4.11979 0.00549 -0.00311 -0.00641 + in kB 415.60290 423.41841 422.44025 0.56312 -0.31843 -0.65769 + external pressure = 420.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.10 kB + total pressure = 431.59 kB + Total+kin. 416.065 441.671 437.022 1.170 -14.381 -2.411 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.29189 1.57028 0.52313 -0.901953 -0.467291 0.541294 + 0.96450 0.28024 1.81953 0.901953 0.467291 -0.541294 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36985307 eV + + ML energy without entropy= -23.36985307 ML energy(sigma->0) = -23.36985307 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 4980 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.369853 see above + kinetic energy EKIN = 0.161896 + kin. lattice EKIN_LAT= 0.000000 (temperature 626.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.207957 eV + + + +--------------------------------------- Ionic step 415 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06224 4.11469 4.11676 0.00655 -0.00410 -0.00638 + in kB 416.53995 421.91751 422.12960 0.67154 -0.42021 -0.65416 + external pressure = 420.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.10 kB + total pressure = 431.29 kB + Total+kin. 417.858 440.231 435.789 0.893 -14.240 -2.883 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28891 1.56911 0.52866 -0.864901 -0.582145 0.568093 + 0.96468 0.26919 1.82737 0.864901 0.582145 -0.568093 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36616897 eV + + ML energy without entropy= -23.36616897 ML energy(sigma->0) = -23.36616897 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0038 + RANDOM_SEED = 688344966 4992 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.366169 see above + kinetic energy EKIN = 0.158185 + kin. lattice EKIN_LAT= 0.000000 (temperature 611.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.207984 eV + + + +--------------------------------------- Ionic step 416 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07464 4.09923 4.11418 0.00716 -0.00503 -0.00611 + in kB 417.81136 420.33221 421.86560 0.73379 -0.51547 -0.62643 + external pressure = 420.00 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.60 kB + total pressure = 430.60 kB + Total+kin. 420.069 437.690 434.043 0.383 -13.620 -2.629 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28514 1.56700 0.53410 -0.809446 -0.680811 0.588860 + 0.96565 0.25858 1.83462 0.809446 0.680811 -0.588860 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36374279 eV + + ML energy without entropy= -23.36374279 ML energy(sigma->0) = -23.36374279 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5004 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.363743 see above + kinetic energy EKIN = 0.153313 + kin. lattice EKIN_LAT= 0.000000 (temperature 593.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.210430 eV + + + +--------------------------------------- Ionic step 417 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08760 4.08315 4.11322 0.00745 -0.00583 -0.00564 + in kB 419.13937 418.68392 421.76653 0.76417 -0.59827 -0.57821 + external pressure = 419.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.40 kB + total pressure = 430.26 kB + Total+kin. 422.174 434.990 433.614 0.920 -12.934 -3.459 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.28073 1.56445 0.54002 -0.746387 -0.769229 0.597672 + 0.96665 0.24841 1.84131 0.746387 0.769229 -0.597672 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36197297 eV + + ML energy without entropy= -23.36197297 ML energy(sigma->0) = -23.36197297 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5016 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.361973 see above + kinetic energy EKIN = 0.149744 + kin. lattice EKIN_LAT= 0.000000 (temperature 579.23 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.212229 eV + + + +--------------------------------------- Ionic step 418 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10157 4.06736 4.11449 0.00736 -0.00641 -0.00492 + in kB 420.57223 417.06474 421.89746 0.75480 -0.65709 -0.50475 + external pressure = 419.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.14 kB + total pressure = 429.98 kB + Total+kin. 424.570 432.440 432.932 0.616 -11.888 -3.768 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27581 1.56134 0.54645 -0.669795 -0.845705 0.589708 + 0.96833 0.23872 1.84705 0.669795 0.845705 -0.589708 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36172364 eV + + ML energy without entropy= -23.36172364 ML energy(sigma->0) = -23.36172364 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5028 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.361724 see above + kinetic energy EKIN = 0.145596 + kin. lattice EKIN_LAT= 0.000000 (temperature 563.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.216128 eV + + + +--------------------------------------- Ionic step 419 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11514 4.05377 4.11699 0.00689 -0.00673 -0.00411 + in kB 421.96348 415.67105 422.15301 0.70600 -0.68980 -0.42134 + external pressure = 419.93 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.81 kB + total pressure = 429.74 kB + Total+kin. 426.759 429.233 433.239 0.887 -11.351 -4.164 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.27052 1.55765 0.55329 -0.584132 -0.905297 0.571642 + 0.97040 0.22990 1.85234 0.584132 0.905297 -0.571642 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36276318 eV + + ML energy without entropy= -23.36276318 ML energy(sigma->0) = -23.36276318 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5040 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.362763 see above + kinetic energy EKIN = 0.147039 + kin. lattice EKIN_LAT= 0.000000 (temperature 568.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.215725 eV + + + +--------------------------------------- Ionic step 420 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12946 4.04153 4.12031 0.00592 -0.00685 -0.00315 + in kB 423.43192 414.41627 422.49402 0.60697 -0.70200 -0.32298 + external pressure = 420.11 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.36 kB + total pressure = 430.48 kB + Total+kin. 430.663 428.170 432.598 0.634 -10.971 -4.541 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.26428 1.55330 0.56016 -0.475113 -0.954693 0.545194 + 0.97354 0.22131 1.85692 0.475113 0.954693 -0.545194 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36506678 eV + + ML energy without entropy= -23.36506678 ML energy(sigma->0) = -23.36506678 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5052 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365067 see above + kinetic energy EKIN = 0.149844 + kin. lattice EKIN_LAT= 0.000000 (temperature 579.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.215223 eV + + + +--------------------------------------- Ionic step 421 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14121 4.03209 4.12426 0.00466 -0.00673 -0.00222 + in kB 424.63703 413.44826 422.89911 0.47829 -0.69038 -0.22758 + external pressure = 420.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.16 kB + total pressure = 430.49 kB + Total+kin. 432.994 425.291 433.183 1.720 -10.427 -5.577 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25742 1.54869 0.56730 -0.359879 -0.990443 0.511993 + 0.97658 0.21366 1.86119 0.359879 0.990443 -0.511993 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36774358 eV + + ML energy without entropy= -23.36774358 ML energy(sigma->0) = -23.36774358 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5064 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.367744 see above + kinetic energy EKIN = 0.150941 + kin. lattice EKIN_LAT= 0.000000 (temperature 583.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.216802 eV + + + +--------------------------------------- Ionic step 422 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14979 4.02639 4.12875 0.00317 -0.00636 -0.00135 + in kB 425.51691 412.86290 423.35962 0.32471 -0.65198 -0.13804 + external pressure = 420.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.51 kB + total pressure = 431.09 kB + Total+kin. 434.572 424.079 434.618 2.429 -10.876 -6.153 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.25035 1.54344 0.57497 -0.238787 -1.010263 0.470962 + 0.97989 0.20673 1.86532 0.238787 1.010263 -0.470962 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37091653 eV + + ML energy without entropy= -23.37091653 ML energy(sigma->0) = -23.37091653 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5076 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370917 see above + kinetic energy EKIN = 0.152801 + kin. lattice EKIN_LAT= 0.000000 (temperature 591.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.218116 eV + + + +--------------------------------------- Ionic step 423 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15472 4.02296 4.13313 0.00160 -0.00587 -0.00061 + in kB 426.02199 412.51126 423.80813 0.16367 -0.60144 -0.06213 + external pressure = 420.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.39 kB + total pressure = 431.17 kB + Total+kin. 434.967 423.339 435.200 2.860 -10.917 -6.230 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.24329 1.53789 0.58273 -0.118658 -1.021497 0.428150 + 0.98313 0.20024 1.86940 0.118658 1.021497 -0.428150 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37345625 eV + + ML energy without entropy= -23.37345625 ML energy(sigma->0) = -23.37345625 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5088 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373456 see above + kinetic energy EKIN = 0.150955 + kin. lattice EKIN_LAT= 0.000000 (temperature 583.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.222501 eV + + + +--------------------------------------- Ionic step 424 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15598 4.02222 4.13802 -0.00005 -0.00515 0.00002 + in kB 426.15154 412.43539 424.30960 -0.00479 -0.52807 0.00158 + external pressure = 420.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.27 kB + total pressure = 431.24 kB + Total+kin. 435.245 422.928 435.538 3.158 -10.598 -6.602 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.23624 1.53197 0.59071 0.003460 -1.022500 0.375368 + 0.98654 0.19426 1.87285 -0.003460 1.022500 -0.375368 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37581748 eV + + ML energy without entropy= -23.37581748 ML energy(sigma->0) = -23.37581748 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 5100 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375817 see above + kinetic energy EKIN = 0.150186 + kin. lattice EKIN_LAT= 0.000000 (temperature 580.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.225632 eV + + + +--------------------------------------- Ionic step 425 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15382 4.02447 4.14248 -0.00155 -0.00433 0.00044 + in kB 425.93010 412.66671 424.76681 -0.15866 -0.44447 0.04512 + external pressure = 421.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.29 kB + total pressure = 431.41 kB + Total+kin. 433.768 424.074 436.382 3.928 -11.380 -6.558 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22958 1.52534 0.59888 0.115275 -1.012249 0.319854 + 0.98944 0.18853 1.87626 -0.115275 1.012249 -0.319854 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37782511 eV + + ML energy without entropy= -23.37782511 ML energy(sigma->0) = -23.37782511 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5112 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377825 see above + kinetic energy EKIN = 0.151745 + kin. lattice EKIN_LAT= 0.000000 (temperature 586.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.226080 eV + + + +--------------------------------------- Ionic step 426 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14804 4.02916 4.14644 -0.00313 -0.00347 0.00074 + in kB 425.33780 413.14705 425.17314 -0.32092 -0.35557 0.07632 + external pressure = 421.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.48 kB + total pressure = 431.70 kB + Total+kin. 434.423 423.936 436.735 4.295 -11.127 -6.927 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22250 1.51853 0.60708 0.236962 -0.992930 0.262208 + 0.99278 0.18340 1.87952 -0.236962 0.992930 -0.262208 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37911026 eV + + ML energy without entropy= -23.37911026 ML energy(sigma->0) = -23.37911026 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5124 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379110 see above + kinetic energy EKIN = 0.152359 + kin. lattice EKIN_LAT= 0.000000 (temperature 589.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.226752 eV + + + +--------------------------------------- Ionic step 427 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13927 4.03612 4.15015 -0.00452 -0.00248 0.00082 + in kB 424.43778 413.86157 425.55321 -0.46311 -0.25438 0.08447 + external pressure = 421.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.38 kB + total pressure = 431.66 kB + Total+kin. 432.458 424.413 438.108 4.416 -11.399 -7.194 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21583 1.51146 0.61580 0.351067 -0.964342 0.194617 + 0.99587 0.17880 1.88245 -0.351067 0.964342 -0.194617 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37997784 eV + + ML energy without entropy= -23.37997784 ML energy(sigma->0) = -23.37997784 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5136 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379978 see above + kinetic energy EKIN = 0.145883 + kin. lattice EKIN_LAT= 0.000000 (temperature 564.30 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.234095 eV + + + +--------------------------------------- Ionic step 428 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12793 4.04554 4.15285 -0.00568 -0.00152 0.00070 + in kB 423.27532 414.82704 425.83060 -0.58284 -0.15553 0.07180 + external pressure = 421.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.60 kB + total pressure = 430.91 kB + Total+kin. 430.686 424.948 437.085 4.803 -10.597 -6.964 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20935 1.50418 0.62416 0.459600 -0.925009 0.125276 + 0.99868 0.17490 1.88488 -0.459600 0.925009 -0.125276 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38036045 eV + + ML energy without entropy= -23.38036045 ML energy(sigma->0) = -23.38036045 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 5148 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380360 see above + kinetic energy EKIN = 0.142199 + kin. lattice EKIN_LAT= 0.000000 (temperature 550.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.238161 eV + + + +--------------------------------------- Ionic step 429 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11423 4.05754 4.15441 -0.00659 -0.00064 0.00039 + in kB 421.86998 416.05749 425.99098 -0.67616 -0.06571 0.04039 + external pressure = 421.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.87 kB + total pressure = 431.17 kB + Total+kin. 428.901 426.599 438.017 5.404 -11.277 -7.027 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20297 1.49641 0.63274 0.564321 -0.872807 0.056756 + 1.00128 0.17162 1.88760 -0.564321 0.872807 -0.056756 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38033444 eV + + ML energy without entropy= -23.38033444 ML energy(sigma->0) = -23.38033444 + + MLFF: cpu time 0.0033: real time 0.0035 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 5160 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380334 see above + kinetic energy EKIN = 0.143651 + kin. lattice EKIN_LAT= 0.000000 (temperature 555.66 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.236684 eV + + + +--------------------------------------- Ionic step 430 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09907 4.07087 4.15490 -0.00719 0.00017 -0.00014 + in kB 420.31621 417.42439 426.04081 -0.73760 0.01744 -0.01387 + external pressure = 421.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.79 kB + total pressure = 431.05 kB + Total+kin. 426.318 428.160 438.677 5.192 -11.617 -6.716 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.19713 1.48837 0.64160 0.661768 -0.811462 -0.016421 + 1.00380 0.16885 1.89020 -0.661768 0.811462 0.016421 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37977085 eV + + ML energy without entropy= -23.37977085 ML energy(sigma->0) = -23.37977085 + + MLFF: cpu time 0.0033: real time 0.0035 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 5172 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379771 see above + kinetic energy EKIN = 0.133407 + kin. lattice EKIN_LAT= 0.000000 (temperature 516.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.246364 eV + + + +--------------------------------------- Ionic step 431 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08448 4.08518 4.15407 -0.00736 0.00081 -0.00082 + in kB 418.82042 418.89127 425.95550 -0.75516 0.08340 -0.08387 + external pressure = 421.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.51 kB + total pressure = 429.73 kB + Total+kin. 423.354 429.508 436.321 5.064 -10.407 -5.829 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.19190 1.48016 0.64970 0.743512 -0.739870 -0.087214 + 1.00559 0.16679 1.89224 -0.743512 0.739870 0.087214 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37929115 eV + + ML energy without entropy= -23.37929115 ML energy(sigma->0) = -23.37929115 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5184 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379291 see above + kinetic energy EKIN = 0.120088 + kin. lattice EKIN_LAT= 0.000000 (temperature 464.52 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.259203 eV + + + +--------------------------------------- Ionic step 432 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07041 4.09922 4.15190 -0.00722 0.00134 -0.00169 + in kB 417.37673 420.33182 425.73341 -0.74046 0.13748 -0.17351 + external pressure = 421.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.94 kB + total pressure = 429.08 kB + Total+kin. 421.145 430.534 435.571 4.853 -9.880 -5.653 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18703 1.47202 0.65770 0.815188 -0.662748 -0.162502 + 1.00688 0.16525 1.89379 -0.815188 0.662748 0.162502 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37831947 eV + + ML energy without entropy= -23.37831947 ML energy(sigma->0) = -23.37831947 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5196 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378319 see above + kinetic energy EKIN = 0.116798 + kin. lattice EKIN_LAT= 0.000000 (temperature 451.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.261522 eV + + + +--------------------------------------- Ionic step 433 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05677 4.11420 4.14854 -0.00667 0.00164 -0.00266 + in kB 415.97845 421.86722 425.38829 -0.68367 0.16767 -0.27265 + external pressure = 421.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.08 kB + total pressure = 429.15 kB + Total+kin. 419.127 432.584 435.750 4.913 -10.180 -5.386 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18254 1.46353 0.66581 0.879011 -0.568998 -0.233676 + 1.00788 0.16480 1.89581 -0.879011 0.568998 0.233676 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37740695 eV + + ML energy without entropy= -23.37740695 ML energy(sigma->0) = -23.37740695 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5208 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377407 see above + kinetic energy EKIN = 0.115587 + kin. lattice EKIN_LAT= 0.000000 (temperature 447.11 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.261820 eV + + + +--------------------------------------- Ionic step 434 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04386 4.12772 4.14455 -0.00584 0.00170 -0.00366 + in kB 414.65470 423.25345 424.97896 -0.59933 0.17460 -0.37486 + external pressure = 420.96 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.74 kB + total pressure = 428.70 kB + Total+kin. 417.271 434.616 434.221 4.722 -9.784 -4.785 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17841 1.45478 0.67342 0.935997 -0.469871 -0.298125 + 1.00867 0.16455 1.89790 -0.935997 0.469871 0.298125 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37588608 eV + + ML energy without entropy= -23.37588608 ML energy(sigma->0) = -23.37588608 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5220 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375886 see above + kinetic energy EKIN = 0.116760 + kin. lattice EKIN_LAT= 0.000000 (temperature 451.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.259126 eV + + + +--------------------------------------- Ionic step 435 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03199 4.13986 4.14009 -0.00469 0.00154 -0.00466 + in kB 413.43763 424.49899 424.52260 -0.48129 0.15822 -0.47783 + external pressure = 420.82 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.25 kB + total pressure = 429.07 kB + Total+kin. 415.656 438.189 433.360 4.977 -10.384 -4.507 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17457 1.44518 0.68078 0.985855 -0.359456 -0.356937 + 1.00915 0.16440 1.90021 -0.985855 0.359456 0.356937 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37401061 eV + + ML energy without entropy= -23.37401061 ML energy(sigma->0) = -23.37401061 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5232 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374011 see above + kinetic energy EKIN = 0.126554 + kin. lattice EKIN_LAT= 0.000000 (temperature 489.53 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.247457 eV + + + +--------------------------------------- Ionic step 436 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02404 4.14951 4.13543 -0.00319 0.00116 -0.00555 + in kB 412.62293 425.48796 424.04384 -0.32664 0.11851 -0.56897 + external pressure = 420.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.12 kB + total pressure = 429.83 kB + Total+kin. 414.312 441.919 433.273 4.875 -11.337 -4.426 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17125 1.43466 0.68810 1.017916 -0.237142 -0.408170 + 1.00860 0.16435 1.90314 -1.017916 0.237142 0.408170 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37267139 eV + + ML energy without entropy= -23.37267139 ML energy(sigma->0) = -23.37267139 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5244 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.372671 see above + kinetic energy EKIN = 0.129752 + kin. lattice EKIN_LAT= 0.000000 (temperature 501.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.242919 eV + + + +--------------------------------------- Ionic step 437 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02110 4.15519 4.13120 -0.00154 0.00061 -0.00620 + in kB 412.32077 426.07035 423.61083 -0.15839 0.06244 -0.63524 + external pressure = 420.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.68 kB + total pressure = 429.35 kB + Total+kin. 413.558 443.277 431.211 3.865 -10.392 -3.688 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16876 1.42389 0.69458 1.029690 -0.114073 -0.448292 + 1.00713 0.16412 1.90618 -1.029690 0.114073 0.448292 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37200153 eV + + ML energy without entropy= -23.37200153 ML energy(sigma->0) = -23.37200153 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5256 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.372002 see above + kinetic energy EKIN = 0.130367 + kin. lattice EKIN_LAT= 0.000000 (temperature 504.28 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.241634 eV + + + +--------------------------------------- Ionic step 438 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02210 4.15699 4.12656 0.00022 -0.00009 -0.00674 + in kB 412.42308 426.25526 423.13471 0.02241 -0.00970 -0.69131 + external pressure = 420.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.17 kB + total pressure = 429.77 kB + Total+kin. 413.812 444.875 430.636 3.406 -10.748 -3.649 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16673 1.41269 0.70103 1.026518 0.016246 -0.488546 + 1.00484 0.16408 1.90917 -1.026518 -0.016246 0.488546 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37120080 eV + + ML energy without entropy= -23.37120080 ML energy(sigma->0) = -23.37120080 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5268 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371201 see above + kinetic energy EKIN = 0.132845 + kin. lattice EKIN_LAT= 0.000000 (temperature 513.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.238356 eV + + + +--------------------------------------- Ionic step 439 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02912 4.15426 4.12386 0.00185 -0.00087 -0.00681 + in kB 413.14375 425.97468 422.85798 0.19021 -0.08887 -0.69808 + external pressure = 420.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.10 kB + total pressure = 429.76 kB + Total+kin. 414.691 445.155 429.423 1.719 -9.628 -3.070 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16598 1.40133 0.70650 0.998836 0.142106 -0.508239 + 1.00170 0.16350 1.91296 -0.998836 -0.142106 0.508239 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37193171 eV + + ML energy without entropy= -23.37193171 ML energy(sigma->0) = -23.37193171 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5280 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371932 see above + kinetic energy EKIN = 0.131587 + kin. lattice EKIN_LAT= 0.000000 (temperature 509.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.240344 eV + + + +--------------------------------------- Ionic step 440 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04137 4.14779 4.12207 0.00321 -0.00163 -0.00656 + in kB 414.39956 425.31210 422.67396 0.32899 -0.16736 -0.67217 + external pressure = 420.80 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.96 kB + total pressure = 429.76 kB + Total+kin. 416.634 443.072 429.568 -0.051 -9.200 -2.742 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16652 1.39043 0.71174 0.948184 0.259414 -0.518522 + 0.99785 0.16264 1.91732 -0.948184 -0.259414 0.518522 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37373318 eV + + ML energy without entropy= -23.37373318 ML energy(sigma->0) = -23.37373318 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5292 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373733 see above + kinetic energy EKIN = 0.134961 + kin. lattice EKIN_LAT= 0.000000 (temperature 522.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.238772 eV + + + +--------------------------------------- Ionic step 441 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05752 4.13769 4.12039 0.00431 -0.00245 -0.00611 + in kB 416.05554 424.27599 422.50190 0.44224 -0.25142 -0.62687 + external pressure = 420.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.53 kB + total pressure = 430.47 kB + Total+kin. 419.692 442.380 429.344 -1.165 -9.268 -2.692 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16789 1.37942 0.71690 0.877218 0.377628 -0.527404 + 0.99310 0.16175 1.92173 -0.877218 -0.377628 0.527404 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37570834 eV + + ML energy without entropy= -23.37570834 ML energy(sigma->0) = -23.37570834 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5304 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375708 see above + kinetic energy EKIN = 0.144884 + kin. lattice EKIN_LAT= 0.000000 (temperature 560.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.230824 eV + + + +--------------------------------------- Ionic step 442 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07613 4.12306 4.11984 0.00517 -0.00334 -0.00544 + in kB 417.96415 422.77596 422.44539 0.53006 -0.34202 -0.55730 + external pressure = 421.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.32 kB + total pressure = 431.38 kB + Total+kin. 423.278 441.836 429.040 -2.488 -8.679 -3.013 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16993 1.36809 0.72166 0.788199 0.504132 -0.528586 + 0.98747 0.16126 1.92640 -0.788199 -0.504132 0.528586 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37726653 eV + + ML energy without entropy= -23.37726653 ML energy(sigma->0) = -23.37726653 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5316 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377267 see above + kinetic energy EKIN = 0.150117 + kin. lattice EKIN_LAT= 0.000000 (temperature 580.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.227149 eV + + + +--------------------------------------- Ionic step 443 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09474 4.10668 4.12134 0.00551 -0.00403 -0.00455 + in kB 419.87164 421.09603 422.59969 0.56550 -0.41326 -0.46622 + external pressure = 421.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.28 kB + total pressure = 431.46 kB + Total+kin. 427.093 438.725 428.576 -1.325 -7.505 -4.387 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17188 1.35726 0.72549 0.687623 0.615937 -0.514319 + 0.98077 0.16001 1.93146 -0.687623 -0.615937 0.514319 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37892787 eV + + ML energy without entropy= -23.37892787 ML energy(sigma->0) = -23.37892787 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5328 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378928 see above + kinetic energy EKIN = 0.148906 + kin. lattice EKIN_LAT= 0.000000 (temperature 575.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.230022 eV + + + +--------------------------------------- Ionic step 444 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11302 4.08754 4.12478 0.00543 -0.00455 -0.00351 + in kB 421.74679 419.13388 422.95266 0.55651 -0.46706 -0.36008 + external pressure = 421.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.13 kB + total pressure = 431.41 kB + Total+kin. 430.509 435.254 428.472 -2.569 -5.661 -4.954 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17456 1.34688 0.72838 0.572486 0.726084 -0.485372 + 0.97357 0.15907 1.93683 -0.572486 -0.726084 0.485372 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38006147 eV + + ML energy without entropy= -23.38006147 ML energy(sigma->0) = -23.38006147 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5340 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380061 see above + kinetic energy EKIN = 0.146159 + kin. lattice EKIN_LAT= 0.000000 (temperature 565.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.233902 eV + + + +--------------------------------------- Ionic step 445 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12886 4.07054 4.12897 0.00477 -0.00476 -0.00250 + in kB 423.37084 417.39019 423.38234 0.48919 -0.48808 -0.25655 + external pressure = 421.38 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.92 kB + total pressure = 431.30 kB + Total+kin. 433.157 430.951 429.798 -1.509 -6.113 -5.653 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17764 1.33754 0.73113 0.448913 0.811265 -0.447932 + 0.96606 0.15703 1.94280 -0.448913 -0.811265 0.447932 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38135842 eV + + ML energy without entropy= -23.38135842 ML energy(sigma->0) = -23.38135842 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5352 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.381358 see above + kinetic energy EKIN = 0.147302 + kin. lattice EKIN_LAT= 0.000000 (temperature 569.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.234056 eV + + + +--------------------------------------- Ionic step 446 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14193 4.05523 4.13390 0.00361 -0.00467 -0.00153 + in kB 424.71126 415.82081 423.88763 0.37048 -0.47892 -0.15704 + external pressure = 421.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.28 kB + total pressure = 431.75 kB + Total+kin. 435.897 427.837 431.520 -1.835 -6.410 -6.191 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18171 1.32894 0.73374 0.311849 0.880986 -0.400365 + 0.95839 0.15440 1.94949 -0.311849 -0.880986 0.400365 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38249359 eV + + ML energy without entropy= -23.38249359 ML energy(sigma->0) = -23.38249359 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5364 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382494 see above + kinetic energy EKIN = 0.153951 + kin. lattice EKIN_LAT= 0.000000 (temperature 595.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.228543 eV + + + +--------------------------------------- Ionic step 447 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15066 4.04369 4.13869 0.00204 -0.00432 -0.00070 + in kB 425.60587 414.63776 424.37883 0.20913 -0.44347 -0.07204 + external pressure = 421.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.83 kB + total pressure = 432.37 kB + Total+kin. 438.531 425.930 432.639 0.017 -7.294 -7.238 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18579 1.32103 0.73631 0.166073 0.930145 -0.348643 + 0.94999 0.15072 1.95649 -0.166073 -0.930145 0.348643 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38331391 eV + + ML energy without entropy= -23.38331391 ML energy(sigma->0) = -23.38331391 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5376 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383314 see above + kinetic energy EKIN = 0.158606 + kin. lattice EKIN_LAT= 0.000000 (temperature 613.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.224708 eV + + + +--------------------------------------- Ionic step 448 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15423 4.03517 4.14327 0.00018 -0.00379 -0.00005 + in kB 425.97197 413.76337 424.84790 0.01816 -0.38907 -0.00502 + external pressure = 421.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.88 kB + total pressure = 432.41 kB + Total+kin. 440.271 423.986 432.981 1.127 -7.197 -7.887 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18989 1.31384 0.73864 0.013842 0.965575 -0.293760 + 0.94107 0.14657 1.96352 -0.013842 -0.965575 0.293760 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38310326 eV + + ML energy without entropy= -23.38310326 ML energy(sigma->0) = -23.38310326 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5388 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383103 see above + kinetic energy EKIN = 0.154446 + kin. lattice EKIN_LAT= 0.000000 (temperature 597.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.228658 eV + + + +--------------------------------------- Ionic step 449 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15213 4.02973 4.14742 -0.00184 -0.00314 0.00040 + in kB 425.75660 413.20574 425.27374 -0.18894 -0.32217 0.04094 + external pressure = 421.41 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.26 kB + total pressure = 431.68 kB + Total+kin. 439.676 421.989 433.361 0.855 -6.981 -7.225 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.19458 1.30749 0.74090 -0.140082 0.988642 -0.237911 + 0.93260 0.14223 1.97055 0.140082 -0.988642 0.237911 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38158683 eV + + ML energy without entropy= -23.38158683 ML energy(sigma->0) = -23.38158683 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5400 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.381587 see above + kinetic energy EKIN = 0.163344 + kin. lattice EKIN_LAT= 0.000000 (temperature 631.84 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.218243 eV + + + +--------------------------------------- Ionic step 450 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14295 4.02954 4.15140 -0.00410 -0.00226 0.00064 + in kB 424.81543 413.18592 425.68146 -0.42052 -0.23212 0.06553 + external pressure = 421.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.15 kB + total pressure = 433.38 kB + Total+kin. 441.563 423.372 435.213 2.649 -8.679 -8.802 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.19992 1.30150 0.74301 -0.309724 0.991350 -0.172175 + 0.92341 0.13650 1.97828 0.309724 -0.991350 0.172175 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37921762 eV + + ML energy without entropy= -23.37921762 ML energy(sigma->0) = -23.37921762 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5412 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379218 see above + kinetic energy EKIN = 0.171538 + kin. lattice EKIN_LAT= 0.000000 (temperature 663.53 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.207680 eV + + + +--------------------------------------- Ionic step 451 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12754 4.03323 4.15462 -0.00620 -0.00134 0.00059 + in kB 423.23535 413.56457 426.01175 -0.63616 -0.13736 0.06086 + external pressure = 420.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.33 kB + total pressure = 432.26 kB + Total+kin. 438.833 422.787 435.172 3.614 -8.363 -8.717 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20492 1.29643 0.74485 -0.472413 0.979740 -0.104378 + 0.91446 0.13046 1.98592 0.472413 -0.979740 0.104378 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37551017 eV + + ML energy without entropy= -23.37551017 ML energy(sigma->0) = -23.37551017 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5424 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375510 see above + kinetic energy EKIN = 0.160307 + kin. lattice EKIN_LAT= 0.000000 (temperature 620.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.215203 eV + + + +--------------------------------------- Ionic step 452 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10687 4.04103 4.15693 -0.00802 -0.00034 0.00021 + in kB 421.11572 414.36472 426.24874 -0.82242 -0.03493 0.02166 + external pressure = 420.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.64 kB + total pressure = 431.21 kB + Total+kin. 435.308 422.582 435.749 4.480 -8.195 -9.123 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20958 1.29247 0.74618 -0.626649 0.952022 -0.027779 + 0.90586 0.12416 1.99381 0.626649 -0.952022 0.027779 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37091802 eV + + ML energy without entropy= -23.37091802 ML energy(sigma->0) = -23.37091802 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 5436 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370918 see above + kinetic energy EKIN = 0.151267 + kin. lattice EKIN_LAT= 0.000000 (temperature 585.12 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.219651 eV + + + +--------------------------------------- Ionic step 453 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08228 4.05124 4.15801 -0.00950 0.00056 -0.00046 + in kB 418.59484 415.41127 426.36013 -0.97380 0.05704 -0.04675 + external pressure = 420.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.07 kB + total pressure = 430.19 kB + Total+kin. 430.986 424.245 435.333 4.697 -8.345 -8.371 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21403 1.28885 0.74736 -0.770826 0.914350 0.048205 + 0.89788 0.11735 2.00149 0.770826 -0.914350 -0.048205 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36513830 eV + + ML energy without entropy= -23.36513830 ML energy(sigma->0) = -23.36513830 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5448 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365138 see above + kinetic energy EKIN = 0.139258 + kin. lattice EKIN_LAT= 0.000000 (temperature 538.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.225880 eV + + + +--------------------------------------- Ionic step 454 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05792 4.06454 4.15745 -0.01033 0.00133 -0.00138 + in kB 416.09614 416.77548 426.30189 -1.05891 0.13593 -0.14143 + external pressure = 419.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.06 kB + total pressure = 428.78 kB + Total+kin. 424.581 426.495 435.274 4.672 -8.964 -7.027 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21776 1.28590 0.74850 -0.889988 0.860543 0.124634 + 0.89130 0.10981 2.00918 0.889988 -0.860543 -0.124634 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36008489 eV + + ML energy without entropy= -23.36008489 ML energy(sigma->0) = -23.36008489 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0038 + RANDOM_SEED = 688344966 5460 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360085 see above + kinetic energy EKIN = 0.124993 + kin. lattice EKIN_LAT= 0.000000 (temperature 483.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.235092 eV + + + +--------------------------------------- Ionic step 455 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03346 4.07785 4.15580 -0.01079 0.00190 -0.00245 + in kB 413.58844 418.13987 426.13287 -1.10606 0.19461 -0.25104 + external pressure = 419.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.06 kB + total pressure = 427.35 kB + Total+kin. 420.553 426.741 434.751 4.452 -8.342 -6.469 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22074 1.28351 0.74992 -0.995414 0.803729 0.195174 + 0.88514 0.10258 2.01667 0.995414 -0.803729 -0.195174 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35451948 eV + + ML energy without entropy= -23.35451948 ML energy(sigma->0) = -23.35451948 + + MLFF: cpu time 0.0034: real time 0.0036 + LOOP+: cpu time 0.0039: real time 0.0040 + RANDOM_SEED = 688344966 5472 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.354519 see above + kinetic energy EKIN = 0.116442 + kin. lattice EKIN_LAT= 0.000000 (temperature 450.41 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.238078 eV + + + +--------------------------------------- Ionic step 456 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01296 4.09238 4.15283 -0.01063 0.00228 -0.00358 + in kB 411.48649 419.63025 425.82881 -1.08980 0.23335 -0.36753 + external pressure = 418.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.95 kB + total pressure = 426.94 kB + Total+kin. 415.790 429.220 435.800 4.238 -9.537 -5.648 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22263 1.28164 0.75215 -1.075090 0.734381 0.260918 + 0.88009 0.09476 2.02456 1.075090 -0.734381 -0.260918 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35062544 eV + + ML energy without entropy= -23.35062544 ML energy(sigma->0) = -23.35062544 + + MLFF: cpu time 0.0034: real time 0.0035 + LOOP+: cpu time 0.0038: real time 0.0039 + RANDOM_SEED = 688344966 5484 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.350625 see above + kinetic energy EKIN = 0.111390 + kin. lattice EKIN_LAT= 0.000000 (temperature 430.87 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.239235 eV + + + +--------------------------------------- Ionic step 457 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99616 4.10818 4.14943 -0.00988 0.00237 -0.00461 + in kB 409.76349 421.24988 425.47955 -1.01301 0.24353 -0.47313 + external pressure = 418.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.36 kB + total pressure = 426.19 kB + Total+kin. 412.901 431.870 433.812 4.554 -8.919 -4.970 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22332 1.28066 0.75468 -1.135368 0.647966 0.313533 + 0.87555 0.08636 2.03161 1.135368 -0.647966 -0.313533 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34866763 eV + + ML energy without entropy= -23.34866763 ML energy(sigma->0) = -23.34866763 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 5496 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.348668 see above + kinetic energy EKIN = 0.106280 + kin. lattice EKIN_LAT= 0.000000 (temperature 411.11 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.242388 eV + + + +--------------------------------------- Ionic step 458 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98405 4.12321 4.14574 -0.00868 0.00228 -0.00553 + in kB 408.52199 422.79120 425.10198 -0.89004 0.23369 -0.56691 + external pressure = 418.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.22 kB + total pressure = 426.03 kB + Total+kin. 410.737 434.599 432.741 4.223 -8.734 -4.469 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22302 1.28009 0.75748 -1.176266 0.551189 0.357893 + 0.87169 0.07746 2.03822 1.176266 -0.551189 -0.357893 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34828006 eV + + ML energy without entropy= -23.34828006 ML energy(sigma->0) = -23.34828006 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5508 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.348280 see above + kinetic energy EKIN = 0.102106 + kin. lattice EKIN_LAT= 0.000000 (temperature 394.96 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.246175 eV + + + +--------------------------------------- Ionic step 459 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97641 4.13582 4.14170 -0.00726 0.00207 -0.00636 + in kB 407.73894 424.08414 424.68762 -0.74440 0.21265 -0.65264 + external pressure = 418.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.77 kB + total pressure = 425.60 kB + Total+kin. 409.336 435.586 431.888 3.391 -8.252 -4.023 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.22203 1.27973 0.76029 -1.201018 0.453092 0.399232 + 0.86857 0.06866 2.04459 1.201018 -0.453092 -0.399232 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34862927 eV + + ML energy without entropy= -23.34862927 ML energy(sigma->0) = -23.34862927 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5520 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.348629 see above + kinetic energy EKIN = 0.097901 + kin. lattice EKIN_LAT= 0.000000 (temperature 378.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.250728 eV + + + +--------------------------------------- Ionic step 460 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97381 4.14636 4.13786 -0.00558 0.00171 -0.00699 + in kB 407.47177 425.16457 424.29309 -0.57166 0.17582 -0.71698 + external pressure = 418.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.67 kB + total pressure = 425.64 kB + Total+kin. 409.191 437.119 430.623 2.976 -7.497 -3.962 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21995 1.27988 0.76328 -1.208460 0.347093 0.432204 + 0.86587 0.05969 2.05040 1.208460 -0.347093 -0.432204 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35035320 eV + + ML energy without entropy= -23.35035320 ML energy(sigma->0) = -23.35035320 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5532 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.350353 see above + kinetic energy EKIN = 0.099259 + kin. lattice EKIN_LAT= 0.000000 (temperature 383.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.251095 eV + + + +--------------------------------------- Ionic step 461 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97753 4.15417 4.13400 -0.00367 0.00122 -0.00740 + in kB 407.85320 425.96603 423.89812 -0.37647 0.12549 -0.75833 + external pressure = 419.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.96 kB + total pressure = 426.20 kB + Total+kin. 410.143 438.763 429.699 2.183 -7.072 -3.963 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21662 1.28049 0.76636 -1.194548 0.232182 0.459792 + 0.86379 0.05042 2.05584 1.194548 -0.232182 -0.459792 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35366509 eV + + ML energy without entropy= -23.35366509 ML energy(sigma->0) = -23.35366509 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5544 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.353665 see above + kinetic energy EKIN = 0.102119 + kin. lattice EKIN_LAT= 0.000000 (temperature 395.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.251546 eV + + + +--------------------------------------- Ionic step 462 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98801 4.15825 4.13106 -0.00175 0.00063 -0.00742 + in kB 408.92746 426.38421 423.59601 -0.17959 0.06470 -0.76060 + external pressure = 419.64 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.09 kB + total pressure = 426.73 kB + Total+kin. 411.018 440.395 428.777 0.196 -6.620 -2.975 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21289 1.28086 0.76984 -1.156854 0.114793 0.475126 + 0.86338 0.04071 2.06062 1.156854 -0.114793 -0.475126 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35872276 eV + + ML energy without entropy= -23.35872276 ML energy(sigma->0) = -23.35872276 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5556 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358723 see above + kinetic energy EKIN = 0.103281 + kin. lattice EKIN_LAT= 0.000000 (temperature 399.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.255442 eV + + + +--------------------------------------- Ionic step 463 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00256 4.15859 4.12944 -0.00003 0.00001 -0.00710 + in kB 410.41946 426.41932 423.42976 -0.00331 0.00128 -0.72826 + external pressure = 420.09 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.07 kB + total pressure = 427.16 kB + Total+kin. 413.104 439.709 428.669 -0.843 -5.910 -2.975 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20867 1.28106 0.77395 -1.102911 0.002228 0.477662 + 0.86389 0.03125 2.06491 1.102911 -0.002228 -0.477662 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36454704 eV + + ML energy without entropy= -23.36454704 ML energy(sigma->0) = -23.36454704 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5568 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.364547 see above + kinetic energy EKIN = 0.106570 + kin. lattice EKIN_LAT= 0.000000 (temperature 412.23 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.257977 eV + + + +--------------------------------------- Ionic step 464 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02124 4.15560 4.12872 0.00143 -0.00059 -0.00651 + in kB 412.33492 426.11300 423.35599 0.14688 -0.06097 -0.66789 + external pressure = 420.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.54 kB + total pressure = 428.15 kB + Total+kin. 416.342 438.998 429.097 -1.711 -5.748 -3.324 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20366 1.28101 0.77864 -1.029808 -0.105973 0.471033 + 0.86526 0.02193 2.06900 1.029808 0.105973 -0.471033 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37115953 eV + + ML energy without entropy= -23.37115953 ML energy(sigma->0) = -23.37115953 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5580 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371160 see above + kinetic energy EKIN = 0.111418 + kin. lattice EKIN_LAT= 0.000000 (temperature 430.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.259742 eV + + + +--------------------------------------- Ionic step 465 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04099 4.14976 4.12873 0.00265 -0.00119 -0.00579 + in kB 414.36067 425.51406 423.35748 0.27126 -0.12152 -0.59413 + external pressure = 421.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.70 kB + total pressure = 428.78 kB + Total+kin. 419.026 438.416 428.898 -2.350 -5.408 -3.255 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.19841 1.28085 0.78347 -0.946662 -0.213190 0.458668 + 0.86725 0.01261 2.07274 0.946662 0.213190 -0.458668 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37734507 eV + + ML energy without entropy= -23.37734507 ML energy(sigma->0) = -23.37734507 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5592 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377345 see above + kinetic energy EKIN = 0.118783 + kin. lattice EKIN_LAT= 0.000000 (temperature 459.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.258562 eV + + + +--------------------------------------- Ionic step 466 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06376 4.14088 4.12938 0.00353 -0.00174 -0.00489 + in kB 416.69560 424.60344 423.42398 0.36223 -0.17867 -0.50123 + external pressure = 421.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.59 kB + total pressure = 430.17 kB + Total+kin. 423.499 437.607 429.389 -3.901 -5.269 -3.466 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.19243 1.28068 0.78871 -0.840855 -0.320781 0.439528 + 0.87042 0.00325 2.07631 0.840855 0.320781 -0.439528 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38382632 eV + + ML energy without entropy= -23.38382632 ML energy(sigma->0) = -23.38382632 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5604 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383826 see above + kinetic energy EKIN = 0.123348 + kin. lattice EKIN_LAT= 0.000000 (temperature 477.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.260478 eV + + + +--------------------------------------- Ionic step 467 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08372 4.13030 4.13097 0.00405 -0.00219 -0.00399 + in kB 418.74168 423.51824 423.58665 0.41578 -0.22437 -0.40933 + external pressure = 421.95 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.29 kB + total pressure = 430.23 kB + Total+kin. 425.375 435.215 430.113 -3.322 -5.088 -3.805 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18650 1.28031 0.79437 -0.736246 -0.420372 0.414093 + 0.87351 2.49438 2.07977 0.736246 0.420372 -0.414093 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38872506 eV + + ML energy without entropy= -23.38872506 ML energy(sigma->0) = -23.38872506 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5616 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388725 see above + kinetic energy EKIN = 0.120748 + kin. lattice EKIN_LAT= 0.000000 (temperature 467.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.267977 eV + + + +--------------------------------------- Ionic step 468 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10199 4.11828 4.13333 0.00422 -0.00250 -0.00309 + in kB 420.61494 422.28547 423.82903 0.43246 -0.25658 -0.31710 + external pressure = 422.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.24 kB + total pressure = 430.48 kB + Total+kin. 427.843 433.774 429.830 -3.223 -4.667 -4.026 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18039 1.27952 0.80004 -0.625916 -0.513695 0.381581 + 0.87688 2.48561 2.08265 0.625916 0.513695 -0.381581 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39257491 eV + + ML energy without entropy= -23.39257491 ML energy(sigma->0) = -23.39257491 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5628 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392575 see above + kinetic energy EKIN = 0.126989 + kin. lattice EKIN_LAT= 0.000000 (temperature 491.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.265586 eV + + + +--------------------------------------- Ionic step 469 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11933 4.10435 4.13641 0.00399 -0.00267 -0.00218 + in kB 422.39332 420.85762 424.14529 0.40891 -0.27424 -0.22325 + external pressure = 422.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.16 kB + total pressure = 431.63 kB + Total+kin. 431.921 432.891 430.066 -3.322 -4.270 -5.186 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17324 1.27850 0.80591 -0.500241 -0.606532 0.340449 + 0.88050 2.47666 2.08499 0.500241 0.606532 -0.340449 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39547310 eV + + ML energy without entropy= -23.39547310 ML energy(sigma->0) = -23.39547310 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5640 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395473 see above + kinetic energy EKIN = 0.142418 + kin. lattice EKIN_LAT= 0.000000 (temperature 550.89 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.253055 eV + + + +--------------------------------------- Ionic step 470 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13505 4.08893 4.14002 0.00323 -0.00266 -0.00129 + in kB 424.00535 419.27575 424.51490 0.33113 -0.27260 -0.13204 + external pressure = 422.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.37 kB + total pressure = 432.97 kB + Total+kin. 436.734 430.496 431.689 -4.766 -4.103 -6.208 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16532 1.27759 0.81247 -0.351503 -0.697117 0.290601 + 0.88530 2.46802 2.08728 0.351503 0.697117 -0.290601 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39718927 eV + + ML energy without entropy= -23.39718927 ML energy(sigma->0) = -23.39718927 + + MLFF: cpu time 0.0032: real time 0.0038 + LOOP+: cpu time 0.0036: real time 0.0043 + RANDOM_SEED = 688344966 5652 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397189 see above + kinetic energy EKIN = 0.156102 + kin. lattice EKIN_LAT= 0.000000 (temperature 603.82 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.241088 eV + + + +--------------------------------------- Ionic step 471 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14589 4.07401 4.14399 0.00202 -0.00238 -0.00057 + in kB 425.11652 417.74613 424.92246 0.20720 -0.24423 -0.05810 + external pressure = 422.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.00 kB + total pressure = 433.59 kB + Total+kin. 438.810 428.317 433.647 -4.211 -4.663 -7.238 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.15714 1.27611 0.81979 -0.196728 -0.776787 0.231521 + 0.89035 2.45971 2.08956 0.196728 0.776787 -0.231521 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39710037 eV + + ML energy without entropy= -23.39710037 ML energy(sigma->0) = -23.39710037 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5664 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397100 see above + kinetic energy EKIN = 0.158139 + kin. lattice EKIN_LAT= 0.000000 (temperature 611.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.238962 eV + + + +--------------------------------------- Ionic step 472 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15100 4.06251 4.14738 0.00040 -0.00192 -0.00008 + in kB 425.64101 416.56671 425.26963 0.04129 -0.19665 -0.00793 + external pressure = 422.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.67 kB + total pressure = 433.17 kB + Total+kin. 440.180 425.942 433.378 -2.800 -5.220 -7.094 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.14884 1.27354 0.82689 -0.036380 -0.834421 0.172734 + 0.89573 2.45218 2.09164 0.036380 0.834421 -0.172734 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39572063 eV + + ML energy without entropy= -23.39572063 ML energy(sigma->0) = -23.39572063 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5676 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395721 see above + kinetic energy EKIN = 0.157150 + kin. lattice EKIN_LAT= 0.000000 (temperature 607.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.238571 eV + + + +--------------------------------------- Ionic step 473 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14989 4.05315 4.15064 -0.00150 -0.00120 0.00016 + in kB 425.52709 415.60781 425.60431 -0.15401 -0.12307 0.01645 + external pressure = 422.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.84 kB + total pressure = 433.09 kB + Total+kin. 440.817 423.697 434.741 -2.215 -5.034 -8.266 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.14035 1.27071 0.83455 0.128157 -0.880559 0.102466 + 0.90129 2.44537 2.09331 -0.128157 0.880559 -0.102466 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39248163 eV + + ML energy without entropy= -23.39248163 ML energy(sigma->0) = -23.39248163 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5688 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392482 see above + kinetic energy EKIN = 0.159593 + kin. lattice EKIN_LAT= 0.000000 (temperature 617.33 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.232889 eV + + + +--------------------------------------- Ionic step 474 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14231 4.04481 4.15326 -0.00364 -0.00042 0.00012 + in kB 424.74942 414.75219 425.87266 -0.37323 -0.04303 0.01263 + external pressure = 421.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.99 kB + total pressure = 432.78 kB + Total+kin. 440.596 422.080 435.666 -2.219 -5.259 -8.346 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.13170 1.26791 0.84242 0.295415 -0.922498 0.034368 + 0.90696 2.43892 2.09535 -0.295415 0.922498 -0.034368 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38655096 eV + + ML energy without entropy= -23.38655096 ML energy(sigma->0) = -23.38655096 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5700 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386551 see above + kinetic energy EKIN = 0.154586 + kin. lattice EKIN_LAT= 0.000000 (temperature 597.96 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.231965 eV + + + +--------------------------------------- Ionic step 475 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12850 4.04088 4.15493 -0.00578 0.00041 -0.00019 + in kB 423.33412 414.34968 426.04398 -0.59286 0.04251 -0.01899 + external pressure = 421.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.18 kB + total pressure = 431.43 kB + Total+kin. 438.187 420.506 435.584 -0.684 -5.503 -8.153 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.12328 1.26449 0.85019 0.456586 -0.945292 -0.033486 + 0.91236 2.43346 2.09732 -0.456586 0.945292 0.033486 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37946015 eV + + ML energy without entropy= -23.37946015 ML energy(sigma->0) = -23.37946015 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5712 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379460 see above + kinetic energy EKIN = 0.141195 + kin. lattice EKIN_LAT= 0.000000 (temperature 546.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.238265 eV + + + +--------------------------------------- Ionic step 476 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10981 4.04006 4.15559 -0.00780 0.00128 -0.00077 + in kB 421.41757 414.26527 426.11141 -0.79963 0.13141 -0.07845 + external pressure = 420.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.16 kB + total pressure = 429.75 kB + Total+kin. 434.386 420.195 434.683 -0.151 -5.295 -7.491 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.11557 1.26054 0.85765 0.607621 -0.955748 -0.103842 + 0.91765 2.42853 2.09876 -0.607621 0.955748 0.103842 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37119500 eV + + ML energy without entropy= -23.37119500 ML energy(sigma->0) = -23.37119500 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5724 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371195 see above + kinetic energy EKIN = 0.132160 + kin. lattice EKIN_LAT= 0.000000 (temperature 511.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.239035 eV + + + +--------------------------------------- Ionic step 477 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08573 4.04354 4.15539 -0.00966 0.00202 -0.00155 + in kB 418.94836 414.62182 426.09076 -0.99042 0.20681 -0.15863 + external pressure = 419.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.94 kB + total pressure = 428.83 kB + Total+kin. 431.792 420.591 434.111 1.331 -5.858 -7.228 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.10775 1.25582 0.86481 0.756458 -0.949052 -0.167756 + 0.92268 2.42429 2.10043 -0.756458 0.949052 0.167756 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36214157 eV + + ML energy without entropy= -23.36214157 ML energy(sigma->0) = -23.36214157 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5736 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.362142 see above + kinetic energy EKIN = 0.127795 + kin. lattice EKIN_LAT= 0.000000 (temperature 494.33 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.234346 eV + + + +--------------------------------------- Ionic step 478 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05827 4.05065 4.15416 -0.01118 0.00266 -0.00255 + in kB 416.13211 415.35116 425.96528 -1.14604 0.27257 -0.26120 + external pressure = 419.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.56 kB + total pressure = 427.71 kB + Total+kin. 427.196 421.750 434.189 1.960 -6.529 -6.644 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.10062 1.25037 0.87205 0.894817 -0.927280 -0.231466 + 0.92756 2.42063 2.10218 -0.894817 0.927280 0.231466 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35280814 eV + + ML energy without entropy= -23.35280814 ML energy(sigma->0) = -23.35280814 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5748 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.352808 see above + kinetic energy EKIN = 0.122743 + kin. lattice EKIN_LAT= 0.000000 (temperature 474.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.230065 eV + + + +--------------------------------------- Ionic step 479 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02853 4.06115 4.15182 -0.01226 0.00318 -0.00376 + in kB 413.08311 416.42760 425.72536 -1.25744 0.32566 -0.38549 + external pressure = 418.41 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.25 kB + total pressure = 426.66 kB + Total+kin. 422.622 423.683 433.688 2.859 -7.052 -6.394 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.09395 1.24412 0.87919 1.022377 -0.890238 -0.295454 + 0.93200 2.41748 2.10380 -1.022377 0.890238 0.295454 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34351747 eV + + ML energy without entropy= -23.34351747 ML energy(sigma->0) = -23.34351747 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5760 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.343517 see above + kinetic energy EKIN = 0.120563 + kin. lattice EKIN_LAT= 0.000000 (temperature 466.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.222954 eV + + + +--------------------------------------- Ionic step 480 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99781 4.07619 4.14804 -0.01271 0.00352 -0.00520 + in kB 409.93286 417.96956 425.33742 -1.30303 0.36115 -0.53282 + external pressure = 417.75 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.30 kB + total pressure = 426.05 kB + Total+kin. 418.071 426.571 433.494 4.486 -7.990 -6.601 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.08752 1.23682 0.88644 1.137850 -0.829847 -0.361225 + 0.93568 2.41532 2.10536 -1.137850 0.829847 0.361225 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33515493 eV + + ML energy without entropy= -23.33515493 ML energy(sigma->0) = -23.33515493 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 480( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0037: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0067 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.3056921E+02 (-0.3541436E+03) + number of electron 15.9999992 magnetization + augmentation part 8.4649480 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.60195501 + -Hartree energ DENC = -170.08812313 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 10.72412841 + PAW double counting = 2754.28082800 -2772.77796691 + entropy T*S EENTRO = 0.01190130 + eigenvalues EBANDS = 159.17441693 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 7.24415236 eV + + energy without entropy = 7.23225106 energy(sigma->0) = 7.24018526 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 480( 2) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.3023562E+02 (-0.2904572E+02) + number of electron 15.9999992 magnetization + augmentation part 8.4649480 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.60195501 + -Hartree energ DENC = -170.08812313 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 10.72412841 + PAW double counting = 2754.28082800 -2772.77796691 + entropy T*S EENTRO = 0.01625413 + eigenvalues EBANDS = 128.93444140 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -22.99147034 eV + + energy without entropy = -23.00772447 energy(sigma->0) = -22.99688838 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 480( 3) --------------------------------------- + + + EDDAV: cpu time 0.0029: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0034 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2870928E+00 (-0.2865324E+00) + number of electron 15.9999992 magnetization + augmentation part 8.4649480 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.60195501 + -Hartree energ DENC = -170.08812313 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 10.72412841 + PAW double counting = 2754.28082800 -2772.77796691 + entropy T*S EENTRO = 0.01606447 + eigenvalues EBANDS = 128.64753823 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27856317 eV + + energy without entropy = -23.29462765 energy(sigma->0) = -23.28391800 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 480( 4) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0041 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1959089E-02 (-0.1959088E-02) + number of electron 15.9999991 magnetization + augmentation part 8.2154856 magnetization + + Broyden mixing: + rms(total) = 0.10137E+01 rms(broyden)= 0.99300E+00 + rms(prec ) = 0.22728E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.60195501 + -Hartree energ DENC = -170.08812313 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 10.72412841 + PAW double counting = 2754.28082800 -2772.77796691 + entropy T*S EENTRO = 0.01606919 + eigenvalues EBANDS = 128.64557442 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.28052226 eV + + energy without entropy = -23.29659145 energy(sigma->0) = -23.28587866 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 480( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0069 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2136332E+00 (-0.4259671E+00) + number of electron 15.9999993 magnetization + augmentation part 8.4190166 magnetization + + Broyden mixing: + rms(total) = 0.89866E+00 rms(broyden)= 0.89519E+00 + rms(prec ) = 0.31305E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5857 + 0.5857 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.60195501 + -Hartree energ DENC = -158.39933236 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.85066502 + PAW double counting = 2814.42178775 -2831.01241653 + entropy T*S EENTRO = 0.02156497 + eigenvalues EBANDS = 115.70460797 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.49415541 eV + + energy without entropy = -23.51572038 energy(sigma->0) = -23.50134374 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 480( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0017: real time 0.0016 + EDDAV: cpu time 0.0034: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0071: real time 0.0073 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2502973E+00 (-0.1129774E+01) + number of electron 15.9999989 magnetization + augmentation part 8.4389617 magnetization + + Broyden mixing: + rms(total) = 0.10108E+01 rms(broyden)= 0.10057E+01 + rms(prec ) = 0.36348E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7118 + 1.2705 0.1531 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.60195501 + -Hartree energ DENC = -157.19766617 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.78517560 + PAW double counting = 2810.07698303 -2826.85662113 + entropy T*S EENTRO = 0.02304517 + eigenvalues EBANDS = 114.50566301 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.74445273 eV + + energy without entropy = -23.76749790 energy(sigma->0) = -23.75213445 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 480( 7) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0069 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.4179860E+00 (-0.3848175E+00) + number of electron 15.9999991 magnetization + augmentation part 8.4601236 magnetization + + Broyden mixing: + rms(total) = 0.24815E+00 rms(broyden)= 0.24335E+00 + rms(prec ) = 0.44538E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2684 + 2.2254 1.4292 0.1507 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.60195501 + -Hartree energ DENC = -152.64374844 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60091815 + 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--------------------------------------------------- + total energy ETOTAL = -23.213775 eV + + + +--------------------------------------- Ionic step 484 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91839 4.13681 4.12999 -0.00914 0.00294 -0.01014 + in kB 401.78876 424.18593 423.48600 -0.93686 0.30116 -1.03927 + external pressure = 416.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.20 kB + total pressure = 423.69 kB + Total+kin. 402.297 437.191 431.568 1.253 -9.244 -2.259 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.07339 1.20306 0.91377 1.388363 -0.494650 -0.545536 + 0.94357 2.41040 2.11671 -1.388363 0.494650 0.545536 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31917660 eV + + ML energy without entropy= -23.31917660 ML energy(sigma->0) = -23.31917660 + + MLFF: cpu time 0.0034: real time 0.0036 + LOOP+: cpu time 0.0039: real time 0.0041 + RANDOM_SEED = 688344966 5820 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.319177 see above + kinetic energy EKIN = 0.104374 + kin. lattice EKIN_LAT= 0.000000 (temperature 403.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.214802 eV + + + +--------------------------------------- Ionic step 485 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91116 4.14893 4.12607 -0.00725 0.00240 -0.01090 + in kB 401.04750 425.42885 423.08475 -0.74311 0.24617 -1.11788 + external pressure = 416.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.10 kB + total pressure = 423.62 kB + Total+kin. 401.292 438.626 430.945 0.841 -8.539 -1.840 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.07224 1.19364 0.91996 1.408196 -0.388176 -0.572717 + 0.94415 2.41016 2.12055 -1.408196 0.388176 0.572717 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31950903 eV + + ML energy without entropy= -23.31950903 ML energy(sigma->0) = -23.31950903 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5832 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.319509 see above + kinetic energy EKIN = 0.101692 + kin. lattice EKIN_LAT= 0.000000 (temperature 393.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.217817 eV + + + +--------------------------------------- Ionic step 486 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91090 4.15793 4.12293 -0.00518 0.00178 -0.01133 + in kB 401.02148 426.35128 422.76284 -0.53138 0.18208 -1.16129 + external pressure = 416.71 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.86 kB + total pressure = 423.57 kB + Total+kin. 401.027 439.027 430.652 -0.391 -7.729 -1.356 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.07214 1.18440 0.92583 1.408027 -0.278533 -0.590932 + 0.94400 2.41039 2.12487 -1.408027 0.278533 0.590932 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32183152 eV + + ML energy without entropy= -23.32183152 ML energy(sigma->0) = -23.32183152 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5844 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.321832 see above + kinetic energy EKIN = 0.101403 + kin. lattice EKIN_LAT= 0.000000 (temperature 392.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.220428 eV + + + +--------------------------------------- Ionic step 487 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91998 4.16371 4.12046 -0.00284 0.00102 -0.01132 + in kB 401.95237 426.94376 422.50966 -0.29134 0.10465 -1.16104 + external pressure = 417.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.11 kB + total pressure = 424.25 kB + Total+kin. 402.424 440.519 429.804 -2.573 -6.713 -0.601 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.07365 1.17489 0.93117 1.380818 -0.156261 -0.600347 + 0.94305 2.41143 2.12942 -1.380818 0.156261 0.600347 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32708773 eV + + ML energy without entropy= -23.32708773 ML energy(sigma->0) = -23.32708773 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5856 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.327088 see above + kinetic energy EKIN = 0.109153 + kin. lattice EKIN_LAT= 0.000000 (temperature 422.22 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.217934 eV + + + +--------------------------------------- Ionic step 488 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93394 4.16536 4.12024 -0.00049 0.00018 -0.01084 + in kB 403.38415 427.11283 422.48717 -0.05061 0.01881 -1.11140 + external pressure = 417.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.87 kB + total pressure = 425.53 kB + Total+kin. 404.514 442.364 429.709 -3.756 -6.109 -0.668 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.07599 1.16479 0.93575 1.338288 -0.028058 -0.593088 + 0.94158 2.41238 2.13468 -1.338288 0.028058 0.593088 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33367957 eV + + ML energy without entropy= -23.33367957 ML energy(sigma->0) = -23.33367957 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5868 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.333680 see above + kinetic energy EKIN = 0.114533 + kin. lattice EKIN_LAT= 0.000000 (temperature 443.03 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.219147 eV + + + +--------------------------------------- Ionic step 489 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95587 4.16251 4.12110 0.00152 -0.00059 -0.00993 + in kB 405.63211 426.82096 422.57444 0.15560 -0.06044 -1.01781 + external pressure = 418.34 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.88 kB + total pressure = 426.22 kB + Total+kin. 408.457 440.543 429.666 -4.881 -5.257 -1.347 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.07933 1.15520 0.93978 1.269032 0.091095 -0.575326 + 0.93879 2.41303 2.14030 -1.269032 -0.091095 0.575326 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34229614 eV + + ML energy without entropy= -23.34229614 ML energy(sigma->0) = -23.34229614 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5880 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342296 see above + kinetic energy EKIN = 0.120048 + kin. lattice EKIN_LAT= 0.000000 (temperature 464.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.222248 eV + + + +--------------------------------------- Ionic step 490 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98168 4.15578 4.12230 0.00330 -0.00136 -0.00883 + in kB 408.27863 426.13051 422.69770 0.33855 -0.13925 -0.90577 + external pressure = 419.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.57 kB + total pressure = 427.60 kB + Total+kin. 412.689 439.885 430.236 -6.304 -5.060 -1.166 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.08371 1.14561 0.94377 1.182454 0.212928 -0.553709 + 0.93553 2.41389 2.14620 -1.182454 -0.212928 0.553709 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35113888 eV + + ML energy without entropy= -23.35113888 ML energy(sigma->0) = -23.35113888 + + MLFF: cpu time 0.0032: real time 0.0041 + LOOP+: cpu time 0.0036: real time 0.0045 + RANDOM_SEED = 688344966 5892 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.351139 see above + kinetic energy EKIN = 0.130299 + kin. lattice EKIN_LAT= 0.000000 (temperature 504.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.220840 eV + + + +--------------------------------------- Ionic step 491 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01007 4.14527 4.12420 0.00473 -0.00208 -0.00757 + in kB 411.19007 425.05290 422.89271 0.48532 -0.21318 -0.77672 + external pressure = 419.71 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.28 kB + total pressure = 428.99 kB + Total+kin. 417.343 438.455 431.169 -7.213 -4.801 -1.548 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.08880 1.13615 0.94769 1.079240 0.334547 -0.525878 + 0.93158 2.41485 2.15256 -1.079240 -0.334547 0.525878 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35982476 eV + + ML energy without entropy= -23.35982476 ML energy(sigma->0) = -23.35982476 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 5904 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.359825 see above + kinetic energy EKIN = 0.140918 + kin. lattice EKIN_LAT= 0.000000 (temperature 545.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.218906 eV + + + +--------------------------------------- Ionic step 492 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03831 4.13144 4.12769 0.00575 -0.00267 -0.00617 + in kB 414.08532 423.63471 423.25024 0.58967 -0.27337 -0.63230 + external pressure = 420.32 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.02 kB + total pressure = 430.34 kB + Total+kin. 421.389 436.903 432.733 -7.417 -4.479 -2.583 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.09415 1.12673 0.95128 0.965656 0.453725 -0.484974 + 0.92705 2.41562 2.15971 -0.965656 -0.453725 0.484974 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36771408 eV + + ML energy without entropy= -23.36771408 ML energy(sigma->0) = -23.36771408 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5916 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.367714 see above + kinetic energy EKIN = 0.146252 + kin. lattice EKIN_LAT= 0.000000 (temperature 565.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.221462 eV + + + +--------------------------------------- Ionic step 493 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06683 4.11588 4.13140 0.00616 -0.00306 -0.00476 + in kB 417.01050 422.03941 423.63130 0.63127 -0.31347 -0.48777 + external pressure = 420.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.03 kB + total pressure = 430.92 kB + Total+kin. 426.586 434.155 432.029 -7.842 -4.165 -2.911 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.10042 1.11769 0.95423 0.835277 0.560677 -0.439068 + 0.92202 2.41572 2.16663 -0.835277 -0.560677 0.439068 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37508642 eV + + ML energy without entropy= -23.37508642 ML energy(sigma->0) = -23.37508642 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5928 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375086 see above + kinetic energy EKIN = 0.148154 + kin. lattice EKIN_LAT= 0.000000 (temperature 573.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.226932 eV + + + +--------------------------------------- Ionic step 494 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09414 4.09977 4.13540 0.00593 -0.00321 -0.00339 + in kB 419.81065 420.38788 424.04158 0.60774 -0.32947 -0.34771 + external pressure = 421.41 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.28 kB + total pressure = 431.69 kB + Total+kin. 431.923 430.657 432.487 -7.504 -3.792 -4.055 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.10721 1.10938 0.95678 0.687436 0.654599 -0.386282 + 0.91606 2.41542 2.17373 -0.687436 -0.654599 0.386282 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38180385 eV + + ML energy without entropy= -23.38180385 ML energy(sigma->0) = -23.38180385 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5940 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.381804 see above + kinetic energy EKIN = 0.156523 + kin. lattice EKIN_LAT= 0.000000 (temperature 605.45 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.225281 eV + + + +--------------------------------------- Ionic step 495 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11822 4.08334 4.13985 0.00512 -0.00310 -0.00213 + in kB 422.27990 418.70298 424.49747 0.52505 -0.31827 -0.21844 + external pressure = 421.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.17 kB + total pressure = 432.99 kB + Total+kin. 437.088 428.343 433.545 -8.041 -3.658 -4.787 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.11497 1.10135 0.95890 0.523873 0.740169 -0.323499 + 0.90977 2.41469 2.18124 -0.523873 -0.740169 0.323499 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38713750 eV + + ML energy without entropy= -23.38713750 ML energy(sigma->0) = -23.38713750 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 5952 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387137 see above + kinetic energy EKIN = 0.170043 + kin. lattice EKIN_LAT= 0.000000 (temperature 657.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.217094 eV + + + +--------------------------------------- Ionic step 496 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13672 4.06737 4.14488 0.00380 -0.00262 -0.00106 + in kB 424.17677 417.06595 425.01350 0.38991 -0.26831 -0.10855 + external pressure = 422.09 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.13 kB + total pressure = 434.21 kB + Total+kin. 440.545 426.824 435.272 -7.805 -3.603 -6.608 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.12308 1.09337 0.96025 0.351271 0.816875 -0.243399 + 0.90310 2.41326 2.18945 -0.351271 -0.816875 0.243399 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39044891 eV + + ML energy without entropy= -23.39044891 ML energy(sigma->0) = -23.39044891 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5964 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390449 see above + kinetic energy EKIN = 0.181042 + kin. lattice EKIN_LAT= 0.000000 (temperature 700.30 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.209407 eV + + + +--------------------------------------- Ionic step 497 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14892 4.05139 4.14895 0.00197 -0.00197 -0.00034 + in kB 425.42709 415.42654 425.43025 0.20251 -0.20162 -0.03467 + external pressure = 422.09 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.64 kB + total pressure = 434.74 kB + Total+kin. 443.924 424.835 435.449 -7.770 -3.731 -7.149 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.13140 1.08555 0.96172 0.166831 0.890321 -0.166101 + 0.89565 2.41175 2.19753 -0.166831 -0.890321 0.166101 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39050519 eV + + ML energy without entropy= -23.39050519 ML energy(sigma->0) = -23.39050519 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5976 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390505 see above + kinetic energy EKIN = 0.182430 + kin. lattice EKIN_LAT= 0.000000 (temperature 705.66 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.208076 eV + + + +--------------------------------------- Ionic step 498 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15312 4.03789 4.15220 -0.00021 -0.00110 0.00002 + in kB 425.85830 414.04291 425.76371 -0.02108 -0.11279 0.00175 + external pressure = 421.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.32 kB + total pressure = 434.21 kB + Total+kin. 444.009 422.711 435.915 -6.126 -4.210 -7.779 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.13928 1.07822 0.96310 -0.016210 0.950366 -0.086697 + 0.88790 2.40960 2.20569 0.016210 -0.950366 0.086697 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38776849 eV + + ML energy without entropy= -23.38776849 ML energy(sigma->0) = -23.38776849 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 5988 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387768 see above + kinetic energy EKIN = 0.180493 + kin. lattice EKIN_LAT= 0.000000 (temperature 698.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.207276 eV + + + +--------------------------------------- Ionic step 499 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14911 4.02798 4.15438 -0.00272 -0.00023 0.00004 + in kB 425.44682 413.02662 425.98731 -0.27868 -0.02321 0.00428 + external pressure = 421.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.39 kB + total pressure = 433.88 kB + Total+kin. 444.643 420.612 436.385 -5.195 -5.409 -6.766 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.14754 1.07161 0.96524 -0.204196 0.994758 -0.017088 + 0.88007 2.40686 2.21378 0.204196 -0.994758 0.017088 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38253960 eV + + ML energy without entropy= -23.38253960 ML energy(sigma->0) = -23.38253960 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6000 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382540 see above + kinetic energy EKIN = 0.178126 + kin. lattice EKIN_LAT= 0.000000 (temperature 689.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.204414 eV + + + +--------------------------------------- Ionic step 500 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13696 4.02126 4.15593 -0.00535 0.00062 -0.00021 + in kB 424.20078 412.33770 426.14611 -0.54881 0.06339 -0.02161 + external pressure = 420.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.98 kB + total pressure = 432.88 kB + Total+kin. 442.709 419.261 436.657 -4.047 -6.083 -6.114 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.15556 1.06557 0.96787 -0.388388 1.026839 0.045582 + 0.87230 2.40367 2.22177 0.388388 -1.026839 -0.045582 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37490858 eV + + ML energy without entropy= -23.37490858 ML energy(sigma->0) = -23.37490858 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6012 0 + IONSTEP: cpu time 0.0005: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374909 see above + kinetic energy EKIN = 0.173186 + kin. lattice EKIN_LAT= 0.000000 (temperature 669.91 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201723 eV + + + +--------------------------------------- Ionic step 501 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11644 4.01971 4.15679 -0.00800 0.00145 -0.00073 + in kB 422.09702 412.17857 426.23486 -0.82081 0.14911 -0.07515 + external pressure = 420.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.73 kB + total pressure = 431.90 kB + Total+kin. 440.651 418.617 436.438 -2.619 -6.537 -5.878 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16374 1.06035 0.97044 -0.572089 1.039682 0.107563 + 0.86467 2.39966 2.22966 0.572089 -1.039682 -0.107563 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36566126 eV + + ML energy without entropy= -23.36566126 ML energy(sigma->0) = -23.36566126 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 6024 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365661 see above + kinetic energy EKIN = 0.170081 + kin. lattice EKIN_LAT= 0.000000 (temperature 657.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.195580 eV + + + +--------------------------------------- Ionic step 502 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08783 4.02185 4.15707 -0.01059 0.00224 -0.00153 + in kB 419.16322 412.39747 426.26370 -1.08550 0.22953 -0.15668 + external pressure = 419.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.54 kB + total pressure = 430.81 kB + Total+kin. 437.557 418.789 436.090 -1.461 -6.742 -6.137 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17175 1.05564 0.97289 -0.754208 1.039921 0.169290 + 0.85695 2.39509 2.23742 0.754208 -1.039921 -0.169290 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35433147 eV + + ML energy without entropy= -23.35433147 ML energy(sigma->0) = -23.35433147 + + MLFF: cpu time 0.0032: real time 0.0050 + LOOP+: cpu time 0.0038: real time 0.0057 + RANDOM_SEED = 688344966 6036 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.354331 see above + kinetic energy EKIN = 0.166026 + kin. lattice EKIN_LAT= 0.000000 (temperature 642.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.188305 eV + + + +--------------------------------------- Ionic step 503 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05227 4.02884 4.15705 -0.01286 0.00280 -0.00249 + in kB 415.51676 413.11470 426.26154 -1.31882 0.28665 -0.25496 + external pressure = 418.30 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.21 kB + total pressure = 429.50 kB + Total+kin. 432.713 419.861 435.938 0.376 -7.522 -5.490 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17927 1.05161 0.97588 -0.929357 1.022312 0.221431 + 0.84924 2.38968 2.24492 0.929357 -1.022312 -0.221431 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34206260 eV + + ML energy without entropy= -23.34206260 ML energy(sigma->0) = -23.34206260 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6048 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342063 see above + kinetic energy EKIN = 0.156083 + kin. lattice EKIN_LAT= 0.000000 (temperature 603.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.185980 eV + + + +--------------------------------------- Ionic step 504 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01367 4.04066 4.15700 -0.01451 0.00306 -0.00346 + in kB 411.55941 414.32627 426.25654 -1.48831 0.31412 -0.35514 + external pressure = 417.38 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.22 kB + total pressure = 427.60 kB + Total+kin. 425.391 422.083 435.319 1.860 -8.070 -3.998 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18596 1.04830 0.97945 -1.085564 0.984936 0.260395 + 0.84228 2.38325 2.25187 1.085564 -0.984936 -0.260395 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33061269 eV + + ML energy without entropy= -23.33061269 ML energy(sigma->0) = -23.33061269 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 504( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2492033E+00 (-0.3892708E+02) + number of electron 15.9999991 magnetization + augmentation part 8.4653256 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.50441132 + -Hartree energ DENC = -152.73667146 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.70174910 + PAW double counting = 2754.52141681 -2773.01274141 + entropy T*S EENTRO = 0.02490180 + eigenvalues EBANDS = 112.40493845 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.07989527 eV + + energy without entropy = -23.10479707 energy(sigma->0) = -23.08819587 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 504( 2) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2150994E+00 (-0.2150660E+00) + number of electron 15.9999991 magnetization + augmentation part 8.4653256 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.50441132 + -Hartree energ DENC = -152.73667146 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.70174910 + PAW double counting = 2754.52141681 -2773.01274141 + entropy T*S EENTRO = 0.02505403 + eigenvalues EBANDS = 112.18968678 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.29499471 eV + + energy without entropy = -23.32004874 energy(sigma->0) = -23.30334605 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 504( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1909517E-02 (-0.1909510E-02) + number of electron 15.9999991 magnetization + augmentation part 8.4653256 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.50441132 + -Hartree energ DENC = -152.73667146 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.70174910 + PAW double counting = 2754.52141681 -2773.01274141 + entropy T*S EENTRO = 0.02505548 + eigenvalues EBANDS = 112.18777581 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.29690423 eV + + energy without entropy = -23.32195971 energy(sigma->0) = -23.30525605 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 504( 4) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0042 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.3080360E-04 (-0.3080445E-04) + number of electron 16.0000003 magnetization + augmentation part 8.4411830 magnetization + + Broyden mixing: + rms(total) = 0.46726E+00 rms(broyden)= 0.42280E+00 + rms(prec ) = 0.89025E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.50441132 + -Hartree energ DENC = -152.73667146 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.70174910 + PAW double counting = 2754.52141681 -2773.01274141 + entropy T*S EENTRO = 0.02505552 + eigenvalues EBANDS = 112.18774496 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.29693503 eV + + energy without entropy = -23.32199055 energy(sigma->0) = -23.30528687 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 504( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0014 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0070: real time 0.0072 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.4779453E-01 (-0.4657196E-01) + number of electron 16.0000003 magnetization + augmentation part 8.4614109 magnetization + + Broyden mixing: + rms(total) = 0.37101E+00 rms(broyden)= 0.36845E+00 + rms(prec ) = 0.11696E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6761 + 0.6761 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.50441132 + -Hartree energ DENC = -151.70737871 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59213355 + PAW double counting = 2760.03196332 -2778.36035003 + entropy T*S EENTRO = 0.02474435 + eigenvalues EBANDS = 111.05764653 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34472956 eV + + energy without entropy = -23.36947390 energy(sigma->0) = -23.35297767 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 504( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2387949E-01 (-0.1496209E+00) + number of electron 16.0000003 magnetization + augmentation part 8.4641830 magnetization + + Broyden mixing: + rms(total) = 0.41620E+00 rms(broyden)= 0.41420E+00 + rms(prec ) = 0.14007E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1932 + 2.2387 0.1477 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.50441132 + -Hartree energ DENC = -151.62550418 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58372960 + PAW double counting = 2759.37504824 -2777.72671457 + entropy T*S EENTRO = 0.02473530 + 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--------------------------------------------------- + free energy TOTEN = -23.32349726 eV + + energy without entropy= -23.34831126 energy(sigma->0) = -23.33176859 + + d Force =-0.7638334E-02[-0.455E+00, 0.440E+00] d Energy =-0.5589948E-02-0.205E-02 + d Force =-0.9914375E-01[-0.806E+01, 0.786E+01] d Ewald =-0.9754369E-01-0.160E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0112: real time 0.0112 + RANDOM_SEED = 688344966 6060 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.323497 see above + kinetic energy EKIN = 0.145284 + kin. lattice EKIN_LAT= 0.000000 (temperature 561.98 K) + nose potential ES = 0.000000 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688344966 6072 0 + IONSTEP: cpu time 0.0005: real time 0.0009 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.320062 see above + kinetic energy EKIN = 0.131805 + kin. lattice EKIN_LAT= 0.000000 (temperature 509.84 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.188257 eV + + + +--------------------------------------- Ionic step 506 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93530 4.07534 4.15633 -0.01565 0.00305 -0.00549 + in kB 403.52283 417.88279 426.18690 -1.60442 0.31247 -0.56266 + external pressure = 415.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.40 kB + total pressure = 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2.35842 2.26955 1.444144 -0.767421 -0.343490 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30470316 eV + + ML energy without entropy= -23.30470316 ML energy(sigma->0) = -23.30470316 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 6096 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.304703 see above + kinetic energy EKIN = 0.118367 + kin. lattice EKIN_LAT= 0.000000 (temperature 457.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.186337 eV + + + +--------------------------------------- Ionic step 508 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.86663 4.11478 4.15493 -0.01398 0.00255 -0.00746 + in kB 396.48216 421.92688 426.04406 -1.43302 0.26132 -0.76465 + external pressure = 414.82 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.04 kB + total pressure = 422.85 kB + Total+kin. 400.985 435.463 432.111 3.270 -7.938 -1.836 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20630 1.04112 0.99315 -1.531699 0.667960 0.368805 + 0.82322 2.34891 2.27504 1.531699 -0.667960 -0.368805 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29848393 eV + + ML energy without entropy= -23.29848393 ML energy(sigma->0) = -23.29848393 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6108 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.298484 see above + kinetic energy EKIN = 0.120110 + kin. lattice EKIN_LAT= 0.000000 (temperature 464.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.178374 eV + + + +--------------------------------------- Ionic step 509 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.84181 4.13407 4.15379 -0.01198 0.00215 -0.00831 + in kB 393.93640 423.90434 425.92649 -1.22837 0.22062 -0.85207 + external pressure = 414.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.49 kB + total pressure = 423.08 kB + Total+kin. 396.166 440.428 432.654 2.761 -8.662 -1.424 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20912 1.04072 0.99699 -1.593437 0.550547 0.388300 + 0.82056 2.33837 2.28058 1.593437 -0.550547 -0.388300 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29546435 eV + + ML energy without entropy= -23.29546435 ML energy(sigma->0) = -23.29546435 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6120 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.295464 see above + kinetic energy EKIN = 0.124515 + kin. lattice EKIN_LAT= 0.000000 (temperature 481.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.170949 eV + + + +--------------------------------------- Ionic step 510 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.82774 4.14963 4.15265 -0.00953 0.00170 -0.00888 + in kB 392.49416 425.50047 425.81040 -0.97675 0.17475 -0.91044 + external pressure = 414.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.63 kB + total pressure = 423.23 kB + Total+kin. 393.142 444.273 432.273 1.147 -8.899 -1.017 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21070 1.04001 1.00107 -1.626935 0.429214 0.401084 + 0.81919 2.32714 2.28577 1.626935 -0.429214 -0.401084 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29542926 eV + + ML energy without entropy= -23.29542926 ML energy(sigma->0) = -23.29542926 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6132 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.295429 see above + kinetic energy EKIN = 0.127350 + kin. lattice EKIN_LAT= 0.000000 (temperature 492.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.168080 eV + + + +--------------------------------------- Ionic step 511 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.82419 4.16092 4.15165 -0.00682 0.00123 -0.00913 + in kB 392.12951 426.65756 425.70777 -0.69965 0.12597 -0.93608 + external pressure = 414.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.86 kB + total pressure = 423.69 kB + Total+kin. 392.160 446.372 432.538 -0.305 -9.046 -0.880 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21107 1.03914 1.00561 -1.634656 0.306492 0.406905 + 0.81893 2.31565 2.29080 1.634656 -0.306492 -0.406905 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29811749 eV + + ML energy without entropy= -23.29811749 ML energy(sigma->0) = -23.29811749 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6144 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.298117 see above + kinetic energy EKIN = 0.133226 + kin. lattice EKIN_LAT= 0.000000 (temperature 515.34 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.164892 eV + + + +--------------------------------------- Ionic step 512 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.82854 4.16795 4.15038 -0.00404 0.00075 -0.00922 + in kB 392.57629 427.37904 425.57729 -0.41473 0.07656 -0.94538 + external pressure = 415.18 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.40 kB + total pressure = 424.58 kB + Total+kin. 392.668 448.609 432.457 -1.541 -9.623 -0.710 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.21067 1.03791 1.01022 -1.623361 0.183345 0.411872 + 0.81961 2.30375 2.29582 1.623361 -0.183345 -0.411872 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30230858 eV + + ML energy without entropy= -23.30230858 ML energy(sigma->0) = -23.30230858 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6156 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.302309 see above + kinetic energy EKIN = 0.138631 + kin. lattice EKIN_LAT= 0.000000 (temperature 536.25 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.163677 eV + + + +--------------------------------------- Ionic step 513 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.84157 4.17054 4.15039 -0.00127 0.00024 -0.00877 + in kB 393.91226 427.64462 425.57821 -0.13000 0.02413 -0.89898 + external pressure = 415.71 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.63 kB + total pressure = 425.34 kB + Total+kin. 394.589 449.307 432.135 -2.325 -8.293 -1.293 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20906 1.03666 1.01543 -1.590455 0.058758 0.399581 + 0.82101 2.29173 2.29994 1.590455 -0.058758 -0.399581 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30889838 eV + + ML energy without entropy= -23.30889838 ML energy(sigma->0) = -23.30889838 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 6168 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.308898 see above + kinetic energy EKIN = 0.141977 + kin. lattice EKIN_LAT= 0.000000 (temperature 549.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166921 eV + + + +--------------------------------------- Ionic step 514 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.86353 4.16857 4.15038 0.00145 -0.00027 -0.00806 + in kB 396.16346 427.44216 425.57732 0.14900 -0.02812 -0.82618 + external pressure = 416.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.84 kB + total pressure = 426.24 kB + Total+kin. 398.108 448.523 432.079 -4.064 -7.449 -1.414 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20649 1.03587 1.02082 -1.533801 -0.069985 0.382222 + 0.82356 2.27984 2.30379 1.533801 0.069985 -0.382222 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31743520 eV + + ML energy without entropy= -23.31743520 ML energy(sigma->0) = -23.31743520 + + MLFF: cpu time 0.0032: real time 0.0034 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0042: real time 0.0044 + + +--------------------------------------- Iteration 514( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.6654555E-01 (-0.6115663E+01) + number of electron 16.0000003 magnetization + augmentation part 8.4649208 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.24047645 + -Hartree energ DENC = -151.73460402 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62058679 + PAW double counting = 2754.06118525 -2772.56094241 + entropy T*S EENTRO = 0.01451372 + eigenvalues EBANDS = 111.06185943 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.25695491 eV + + energy without entropy = -23.27146864 energy(sigma->0) = -23.26179282 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 514( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.4788091E-01 (-0.4787802E-01) + number of electron 16.0000003 magnetization + augmentation part 8.4649208 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.24047645 + -Hartree energ DENC = -151.73460402 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62058679 + PAW double counting = 2754.06118525 -2772.56094241 + entropy T*S EENTRO = 0.01472352 + eigenvalues EBANDS = 111.01376871 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30483583 eV + + energy without entropy = -23.31955935 energy(sigma->0) = -23.30974367 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 514( 3) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0037 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5170867E-03 (-0.5170870E-03) + number of electron 16.0000003 magnetization + augmentation part 8.4649208 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.24047645 + -Hartree energ DENC = -151.73460402 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62058679 + PAW double counting = 2754.06118525 -2772.56094241 + entropy T*S EENTRO = 0.01472577 + eigenvalues EBANDS = 111.01324938 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30535291 eV + + energy without entropy = -23.32007868 energy(sigma->0) = -23.31026150 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 514( 4) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0039: real time 0.0041 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9406556E-05 (-0.9405991E-05) + number of electron 16.0000006 magnetization + augmentation part 8.4597363 magnetization + + Broyden mixing: + rms(total) = 0.23043E+00 rms(broyden)= 0.21021E+00 + rms(prec ) = 0.40488E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.24047645 + -Hartree energ DENC = -151.73460402 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62058679 + PAW double counting = 2754.06118525 -2772.56094241 + entropy T*S EENTRO = 0.01472581 + eigenvalues EBANDS = 111.01323994 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30536232 eV + + energy without entropy = -23.32008813 energy(sigma->0) = -23.31027092 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 514( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0073: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.8832809E-02 (-0.8931489E-02) + number of electron 16.0000006 magnetization + augmentation part 8.4640605 magnetization + + Broyden mixing: + rms(total) = 0.17682E+00 rms(broyden)= 0.17571E+00 + rms(prec ) = 0.53151E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7552 + 0.7552 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.24047645 + -Hartree energ DENC = -151.52614228 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59800225 + PAW double counting = 2754.99443046 -2773.46937851 + entropy T*S EENTRO = 0.01401948 + eigenvalues EBANDS = 110.79442715 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31419513 eV + + energy without entropy = -23.32821461 energy(sigma->0) = -23.31886829 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 514( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0069 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.4353651E-02 (-0.3037355E-01) + number of electron 16.0000006 magnetization + augmentation part 8.4645030 magnetization + + Broyden mixing: + rms(total) = 0.19455E+00 rms(broyden)= 0.19366E+00 + rms(prec ) = 0.63231E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2950 + 2.4431 0.1469 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.24047645 + -Hartree energ DENC = -151.51088213 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59631043 + PAW double counting = 2754.82727743 -2773.30915927 + entropy T*S EENTRO = 0.01388075 + eigenvalues EBANDS = 110.78357770 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31854878 eV + + energy without entropy = -23.33242953 energy(sigma->0) = -23.32317570 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 514( 7) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0075: real time 0.0077 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.9189561E-02 (-0.1158053E-01) + number of electron 16.0000006 magnetization + augmentation part 8.4643614 magnetization + + Broyden mixing: + rms(total) = 0.14865E-01 rms(broyden)= 0.12518E-01 + rms(prec ) = 0.31538E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2616 + 2.5031 1.1355 0.1462 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.24047645 + -Hartree energ DENC = -151.43399778 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59859229 + PAW double counting = 2753.77341411 -2772.29848355 + entropy T*S EENTRO = 0.01307368 + eigenvalues EBANDS = 110.75759570 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30935922 eV + + energy without entropy = -23.32243290 energy(sigma->0) = -23.31371711 + + 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0.1461 0.7753 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.24047645 + -Hartree energ DENC = -151.42860765 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59871676 + PAW double counting = 2753.77152712 -2772.29354951 + entropy T*S EENTRO = 0.01300272 + eigenvalues EBANDS = 110.74944232 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30902191 eV + + energy without entropy = -23.32202463 energy(sigma->0) = -23.31335615 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 514( 9) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0023: real time 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2.30379 2.151714 0.093207 -0.481382 + ----------------------------------------------------------------------------------- + total drift: 0.000248 0.009284 -0.007024 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.30900436 eV + + energy without entropy= -23.32196587 energy(sigma->0) = -23.31332487 + + d Force =-0.2193653E-01[-0.984E-01, 0.545E-01] d Energy =-0.1449289E-01-0.744E-02 + d Force =-0.2726489E+00[-0.150E+01, 0.951E+00] d Ewald =-0.2639349E+00-0.871E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0114: real time 0.0114 + RANDOM_SEED = 688344966 6180 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.309004 see above + kinetic energy EKIN = 0.148876 + kin. lattice EKIN_LAT= 0.000000 (temperature 575.87 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160128 eV + + maximum distance moved by ions : 0.52E-02 + + + +--------------------------------------- Ionic step 515 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89792 4.16164 4.14971 0.00384 -0.00076 -0.00713 + in kB 399.68981 426.73196 425.50902 0.39411 -0.07819 -0.73097 + external pressure = 417.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.64 kB + total pressure = 427.96 kB + Total+kin. 404.878 447.249 431.738 -6.026 -7.035 -2.062 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.20211 1.03513 1.02617 -1.440489 -0.197767 0.363165 + 0.82753 2.26810 2.30745 1.440489 0.197767 -0.363165 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32901534 eV + + ML energy without entropy= -23.32901534 ML energy(sigma->0) = -23.32901534 + + MLFF: cpu time 0.0037: real time 0.0040 + LOOP+: cpu time 0.0768: real time 0.0798 + RANDOM_SEED = 688344966 6192 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.329015 see above + kinetic energy EKIN = 0.162309 + kin. lattice EKIN_LAT= 0.000000 (temperature 627.84 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166706 eV + + + +--------------------------------------- Ionic step 516 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93797 4.15054 4.14901 0.00574 -0.00121 -0.00607 + in kB 403.79673 425.59418 425.43707 0.58836 -0.12441 -0.62200 + external pressure = 418.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.60 kB + total pressure = 429.88 kB + Total+kin. 411.869 446.132 431.633 -7.252 -6.969 -2.468 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.19666 1.03412 1.03162 -1.323027 -0.322570 0.340578 + 0.83251 2.25638 2.31091 1.323027 0.322570 -0.340578 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34133109 eV + + ML energy without entropy= -23.34133109 ML energy(sigma->0) = -23.34133109 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 6204 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.341331 see above + kinetic energy EKIN = 0.174496 + kin. lattice EKIN_LAT= 0.000000 (temperature 674.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166835 eV + + + +--------------------------------------- Ionic step 517 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98044 4.13604 4.14942 0.00702 -0.00153 -0.00473 + in kB 408.15134 424.10729 425.47928 0.71986 -0.15679 -0.48512 + external pressure = 419.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.32 kB + total pressure = 431.57 kB + Total+kin. 419.136 443.560 432.008 -7.852 -5.704 -4.012 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 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ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.353775 see above + kinetic energy EKIN = 0.191294 + kin. lattice EKIN_LAT= 0.000000 (temperature 739.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.162481 eV + + + +--------------------------------------- Ionic step 518 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02462 4.11822 4.14962 0.00765 -0.00174 -0.00346 + in kB 412.68210 422.27960 425.49976 0.78430 -0.17887 -0.35511 + external pressure = 420.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.89 kB + total pressure = 434.04 kB + Total+kin. 427.905 442.205 432.023 -9.025 -5.866 -4.692 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.18265 1.03150 1.04382 -1.021193 -0.559860 0.260372 + 0.84494 2.23349 2.31613 1.021193 0.559860 -0.260372 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36548665 eV + + ML energy without entropy= -23.36548665 ML energy(sigma->0) = -23.36548665 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6228 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365487 see above + kinetic energy EKIN = 0.208135 + kin. lattice EKIN_LAT= 0.000000 (temperature 805.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.157351 eV + + + +--------------------------------------- Ionic step 519 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06634 4.09893 4.14963 0.00747 -0.00185 -0.00238 + in kB 416.96003 420.30128 425.50053 0.76601 -0.18923 -0.24411 + external pressure = 420.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.62 kB + total pressure = 435.54 kB + Total+kin. 435.855 438.076 432.677 -9.254 -6.488 -4.786 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.17419 1.02992 1.05009 -0.837370 -0.668298 0.222488 + 0.85241 2.22266 2.31914 0.837370 0.668298 -0.222488 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37540291 eV + + ML energy without entropy= -23.37540291 ML energy(sigma->0) = -23.37540291 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6240 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375403 see above + kinetic energy EKIN = 0.215192 + kin. lattice EKIN_LAT= 0.000000 (temperature 832.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160211 eV + + + +--------------------------------------- Ionic step 520 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10144 4.07974 4.15002 0.00656 -0.00178 -0.00147 + in kB 420.55897 418.33390 425.54076 0.67249 -0.18266 -0.15090 + external pressure = 421.48 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.83 kB + total pressure = 436.31 kB + Total+kin. 441.352 435.145 432.427 -8.220 -6.514 -5.313 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.16519 1.02770 1.05631 -0.643640 -0.764267 0.182283 + 0.86009 2.21225 2.32190 0.643640 0.764267 -0.182283 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38260020 eV + + ML energy without entropy= -23.38260020 ML energy(sigma->0) = -23.38260020 + + MLFF: cpu time 0.0032: real time 0.0039 + LOOP+: cpu time 0.0036: real time 0.0044 + RANDOM_SEED = 688344966 6252 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382600 see above + kinetic energy EKIN = 0.224249 + kin. lattice EKIN_LAT= 0.000000 (temperature 867.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158351 eV + + + +--------------------------------------- Ionic step 521 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12972 4.06013 4.15067 0.00491 -0.00162 -0.00077 + in kB 423.45887 416.32309 425.60676 0.50310 -0.16604 -0.07865 + external pressure = 421.80 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.86 kB + total pressure = 437.66 kB + Total+kin. 448.327 432.336 432.315 -8.808 -6.605 -5.286 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.15542 1.02532 1.06240 -0.430680 -0.854798 0.144685 + 0.86859 2.20214 2.32477 0.430680 0.854798 -0.144685 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38667481 eV + + ML energy without entropy= -23.38667481 ML energy(sigma->0) = -23.38667481 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 6264 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386675 see above + kinetic energy EKIN = 0.230003 + kin. lattice EKIN_LAT= 0.000000 (temperature 889.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156672 eV + + + +--------------------------------------- Ionic step 522 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14749 4.04312 4.15176 0.00263 -0.00132 -0.00027 + in kB 425.28086 414.57932 425.71845 0.26944 -0.13541 -0.02819 + external pressure = 421.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.61 kB + total pressure = 437.47 kB + Total+kin. 451.277 429.044 432.091 -7.719 -6.631 -5.078 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.14563 1.02228 1.06835 -0.212112 -0.928840 0.106979 + 0.87749 2.19275 2.32750 0.212112 0.928840 -0.106979 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38742384 eV + + ML energy without entropy= -23.38742384 ML energy(sigma->0) = -23.38742384 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6276 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387424 see above + kinetic energy EKIN = 0.234678 + kin. lattice EKIN_LAT= 0.000000 (temperature 907.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.152746 eV + + + +--------------------------------------- Ionic step 523 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15393 4.02868 4.15337 -0.00018 -0.00090 0.00001 + in kB 425.94131 413.09796 425.88362 -0.01813 -0.09208 0.00111 + external pressure = 421.64 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.51 kB + total pressure = 438.15 kB + Total+kin. 453.675 427.282 433.487 -6.172 -7.819 -5.870 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.13522 1.01856 1.07480 0.013355 -0.990372 0.067818 + 0.88636 2.18370 2.33060 -0.013355 0.990372 -0.067818 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38452637 eV + + ML energy without entropy= -23.38452637 ML energy(sigma->0) = -23.38452637 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6288 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384526 see above + kinetic energy EKIN = 0.240632 + kin. lattice EKIN_LAT= 0.000000 (temperature 930.80 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143895 eV + + + +--------------------------------------- Ionic step 524 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14775 4.01871 4.15523 -0.00341 -0.00058 0.00012 + in kB 425.30709 412.07572 426.07504 -0.34962 -0.05914 0.01254 + external pressure = 421.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.45 kB + total pressure = 437.61 kB + Total+kin. 455.032 425.758 432.030 -4.046 -7.824 -4.559 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.12425 1.01395 1.08025 0.246041 -1.034002 0.041891 + 0.89531 2.17528 2.33384 -0.246041 1.034002 -0.041891 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37819402 eV + + ML energy without entropy= -23.37819402 ML energy(sigma->0) = -23.37819402 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6300 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378194 see above + kinetic energy EKIN = 0.237346 + kin. lattice EKIN_LAT= 0.000000 (temperature 918.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.140848 eV + + + +--------------------------------------- Ionic step 525 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12898 4.01208 4.15770 -0.00681 -0.00028 0.00011 + in kB 423.38257 411.39652 426.32798 -0.69848 -0.02830 0.01134 + external pressure = 420.37 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.01 kB + total pressure = 436.38 kB + Total+kin. 452.293 425.197 431.655 -2.837 -7.791 -4.026 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.11340 1.00873 1.08533 0.474674 -1.066126 0.019703 + 0.90409 2.16717 2.33702 -0.474674 1.066126 -0.019703 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36815098 eV + + ML energy without entropy= -23.36815098 ML energy(sigma->0) = -23.36815098 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6312 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.368151 see above + kinetic energy EKIN = 0.232415 + kin. lattice EKIN_LAT= 0.000000 (temperature 899.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.135736 eV + + + +--------------------------------------- Ionic step 526 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09840 4.01155 4.16045 -0.01014 -0.00001 0.00001 + in kB 420.24693 411.34137 426.60983 -1.03968 -0.00129 0.00077 + external pressure = 419.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.82 kB + total pressure = 435.22 kB + Total+kin. 447.870 426.031 431.761 0.364 -8.386 -3.969 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.10246 1.00224 1.09022 0.695988 -1.076718 0.000910 + 0.91224 2.15963 2.34030 -0.695988 1.076718 -0.000910 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35585773 eV + + ML energy without entropy= -23.35585773 ML energy(sigma->0) = -23.35585773 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6324 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.355858 see above + kinetic energy EKIN = 0.225066 + kin. lattice EKIN_LAT= 0.000000 (temperature 870.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.130791 eV + + + +--------------------------------------- Ionic step 527 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05775 4.01626 4.16342 -0.01319 0.00021 -0.00017 + in kB 416.07952 411.82479 426.91463 -1.35290 0.02189 -0.01785 + external pressure = 418.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.99 kB + total pressure = 433.26 kB + Total+kin. 441.726 425.984 432.084 2.728 -8.449 -4.040 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.09164 0.99510 1.09506 0.906651 -1.069236 -0.016086 + 0.91971 2.15296 2.34368 -0.906651 1.069236 0.016086 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34170575 eV + + ML energy without entropy= -23.34170575 ML energy(sigma->0) = -23.34170575 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6336 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.341706 see above + kinetic energy EKIN = 0.213132 + kin. lattice EKIN_LAT= 0.000000 (temperature 824.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.128574 eV + + + +--------------------------------------- Ionic step 528 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00934 4.02381 4.16658 -0.01592 0.00048 -0.00051 + in kB 411.11562 412.59910 427.23862 -1.63207 0.04895 -0.05207 + external pressure = 416.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.18 kB + total pressure = 431.16 kB + Total+kin. 434.404 426.453 432.621 3.985 -8.513 -4.913 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.08103 0.98766 1.10016 1.104034 -1.052312 -0.038089 + 0.92638 2.14680 2.34688 -1.104034 1.052312 0.038089 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32564174 eV + + ML energy without entropy= -23.32564174 ML energy(sigma->0) = -23.32564174 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 528( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1319047E+00 (-0.2284081E+02) + number of electron 16.0000006 magnetization + augmentation part 8.4645104 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.39889934 + -Hartree energ DENC = -152.19518884 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.66390257 + PAW double counting = 2753.72071933 -2772.24012375 + entropy T*S EENTRO = 0.02456696 + eigenvalues EBANDS = 111.72698314 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.17711717 eV + + energy without entropy = -23.20168413 energy(sigma->0) = -23.18530616 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 528( 2) --------------------------------------- + + + EDDAV: cpu time 0.0034: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0036: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1313660E+00 (-0.1313536E+00) + number of electron 16.0000006 magnetization + augmentation part 8.4645104 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.39889934 + -Hartree energ DENC = -152.19518884 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.66390257 + PAW double counting = 2753.72071933 -2772.24012375 + entropy T*S EENTRO = 0.02443013 + eigenvalues EBANDS = 111.59575400 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30848314 eV + + energy without entropy = -23.33291327 energy(sigma->0) = -23.31662651 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 528( 3) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1052898E-02 (-0.1052897E-02) + number of electron 16.0000006 magnetization + augmentation part 8.4645104 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.39889934 + -Hartree energ DENC = -152.19518884 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.66390257 + PAW double counting = 2753.72071933 -2772.24012375 + entropy T*S EENTRO = 0.02443047 + eigenvalues EBANDS = 111.59470077 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30953603 eV + + energy without entropy = -23.33396650 energy(sigma->0) = -23.31767952 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 528( 4) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0039 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1280818E-04 (-0.1280688E-04) + number of electron 15.9999994 magnetization + augmentation part 8.4490136 magnetization + + Broyden mixing: + rms(total) = 0.40406E+00 rms(broyden)= 0.36836E+00 + rms(prec ) = 0.74587E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.39889934 + -Hartree energ DENC = -152.19518884 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.66390257 + PAW double counting = 2753.72071933 -2772.24012375 + entropy T*S EENTRO = 0.02443047 + eigenvalues EBANDS = 111.59468796 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30954884 eV + + energy without entropy = -23.33397931 energy(sigma->0) = -23.31769233 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 528( 5) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0076: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.8325461E-02 (-0.1639540E-01) + number of electron 15.9999994 magnetization + augmentation part 8.4624095 magnetization + + Broyden mixing: + rms(total) = 0.26642E+00 rms(broyden)= 0.26406E+00 + rms(prec ) = 0.71688E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1184 + 1.1184 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.39889934 + -Hartree energ DENC = -151.55616748 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59120760 + PAW double counting = 2757.33199666 -2775.74221321 + entropy T*S EENTRO = 0.02573275 + eigenvalues EBANDS = 110.90954594 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31787430 eV + 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mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2351 + 2.3208 0.1494 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.39889934 + -Hartree energ DENC = -151.48490433 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58483146 + PAW double counting = 2756.49073074 -2774.92194297 + entropy T*S EENTRO = 0.02580280 + eigenvalues EBANDS = 110.78668982 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.39676904 eV + + energy without entropy = -23.42257185 energy(sigma->0) = -23.40536998 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 528( 7) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 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EKIN = 0.167658 + kin. lattice EKIN_LAT= 0.000000 (temperature 648.53 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.125656 eV + + + +--------------------------------------- Ionic step 531 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.86927 4.09116 4.19541 -0.01974 0.00074 -0.00163 + in kB 396.75218 419.50439 430.19434 -2.02369 0.07584 -0.16698 + external pressure = 415.48 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.85 kB + total pressure = 426.33 kB + Total+kin. 409.157 434.776 435.068 7.379 -8.411 -4.371 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 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LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6384 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.279873 see above + kinetic energy EKIN = 0.150647 + kin. lattice EKIN_LAT= 0.000000 (temperature 582.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.129225 eV + + + +--------------------------------------- Ionic step 532 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.82282 4.10932 4.19731 -0.01952 0.00076 -0.00210 + in kB 391.98926 421.36678 430.38969 -2.00192 0.07828 -0.21503 + external pressure = 414.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.81 kB + total pressure = 424.39 kB + Total+kin. 400.806 437.000 435.371 6.842 -8.409 -3.824 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.04564 0.95119 1.11881 1.695097 -0.829536 -0.096043 + 0.94303 2.12940 2.36051 -1.695097 0.829536 0.096043 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26871402 eV + + ML energy without entropy= -23.26871402 ML energy(sigma->0) = -23.26871402 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6396 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.268714 see above + kinetic energy EKIN = 0.136163 + kin. lattice EKIN_LAT= 0.000000 (temperature 526.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.132551 eV + + + +--------------------------------------- Ionic step 533 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78573 4.12687 4.19854 -0.01861 0.00077 -0.00259 + in kB 388.18611 423.16700 430.51551 -1.90792 0.07851 -0.26547 + external pressure = 413.96 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.90 kB + total pressure = 422.85 kB + Total+kin. 393.511 440.262 434.784 5.843 -8.123 -3.206 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.03991 0.94102 1.12320 1.777951 -0.751480 -0.111089 + 0.94477 2.12594 2.36359 -1.777951 0.751480 0.111089 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26090205 eV + + ML energy without entropy= -23.26090205 ML energy(sigma->0) = -23.26090205 + + MLFF: cpu time 0.0032: real time 0.0063 + LOOP+: cpu time 0.0037: real time 0.0068 + RANDOM_SEED = 688344966 6408 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.260902 see above + kinetic energy EKIN = 0.123663 + kin. lattice EKIN_LAT= 0.000000 (temperature 478.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.137239 eV + + + +--------------------------------------- Ionic step 534 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76150 4.14340 4.19883 -0.01699 0.00076 -0.00312 + in kB 385.70190 424.86141 430.54569 -1.74187 0.07779 -0.31961 + external pressure = 413.70 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.12 kB + total pressure = 421.83 kB + Total+kin. 388.854 441.751 434.873 5.269 -8.043 -3.371 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.03530 0.93075 1.12768 1.829610 -0.666037 -0.128030 + 0.94480 2.12306 2.36660 -1.829610 0.666037 0.128030 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25759227 eV + + ML energy without entropy= -23.25759227 ML energy(sigma->0) = -23.25759227 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0034: real time 0.0036 + RANDOM_SEED = 688344966 6420 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.257592 see above + kinetic energy EKIN = 0.115476 + kin. lattice EKIN_LAT= 0.000000 (temperature 446.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142116 eV + + + +--------------------------------------- Ionic step 535 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.75284 4.15886 4.19824 -0.01462 0.00070 -0.00347 + in kB 384.81366 426.44673 430.48528 -1.49925 0.07134 -0.35545 + external pressure = 413.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.81 kB + total pressure = 421.72 kB + Total+kin. 386.479 444.457 434.228 3.808 -7.362 -2.808 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.03230 0.91998 1.13168 1.847294 -0.568501 -0.139279 + 0.94332 2.12076 2.36963 -1.847294 0.568501 0.139279 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25991224 eV + + ML energy without entropy= -23.25991224 ML energy(sigma->0) = -23.25991224 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6432 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.259912 see above + kinetic energy EKIN = 0.117162 + kin. lattice EKIN_LAT= 0.000000 (temperature 453.20 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142750 eV + + + +--------------------------------------- Ionic step 536 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.75865 4.17238 4.19659 -0.01168 0.00062 -0.00382 + in kB 385.40939 427.83263 430.31532 -1.19761 0.06374 -0.39218 + external pressure = 414.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.33 kB + total pressure = 422.85 kB + Total+kin. 387.397 447.459 433.692 2.777 -7.276 -2.743 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.03045 0.90862 1.13561 1.834339 -0.458901 -0.153323 + 0.94016 2.11894 2.37235 -1.834339 0.458901 0.153323 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26703553 eV + + ML energy without entropy= -23.26703553 ML energy(sigma->0) = -23.26703553 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6444 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.267036 see above + kinetic energy EKIN = 0.119100 + kin. lattice EKIN_LAT= 0.000000 (temperature 460.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.147935 eV + + + +--------------------------------------- Ionic step 537 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77904 4.18172 4.19416 -0.00866 0.00052 -0.00399 + in kB 387.50021 428.79052 430.06662 -0.88849 0.05306 -0.40916 + external pressure = 415.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.07 kB + total pressure = 423.52 kB + Total+kin. 390.449 446.485 433.636 0.463 -6.786 -2.555 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.03019 0.89779 1.13946 1.789586 -0.350746 -0.163194 + 0.93571 2.11752 2.37538 -1.789586 0.350746 0.163194 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27831079 eV + + ML energy without entropy= -23.27831079 ML energy(sigma->0) = -23.27831079 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6456 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.278311 see above + kinetic energy EKIN = 0.123960 + kin. lattice EKIN_LAT= 0.000000 (temperature 479.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.154351 eV + + + +--------------------------------------- Ionic step 538 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.81100 4.18795 4.19091 -0.00542 0.00037 -0.00406 + in kB 390.77776 429.42987 429.73367 -0.55556 0.03827 -0.41671 + external pressure = 416.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.97 kB + total pressure = 425.62 kB + Total+kin. 395.833 447.546 433.485 -1.607 -6.683 -2.532 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.03114 0.88676 1.14341 1.716807 -0.230114 -0.173026 + 0.92995 2.11694 2.37850 -1.716807 0.230114 0.173026 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29296549 eV + + ML energy without entropy= -23.29296549 ML energy(sigma->0) = -23.29296549 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 538( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.9697629E-01 (-0.6309982E+01) + number of electron 15.9999994 magnetization + augmentation part 8.4643619 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.76192144 + -Hartree energ DENC = -152.06167452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62395649 + PAW double counting = 2753.46966487 -2771.97570029 + entropy T*S EENTRO = 0.01236517 + eigenvalues EBANDS = 110.95133146 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.22105549 eV + + energy without entropy = -23.23342066 energy(sigma->0) = -23.22517722 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 538( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5032937E-01 (-0.5032681E-01) + number of electron 15.9999994 magnetization + augmentation part 8.4643619 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.76192144 + -Hartree energ DENC = -152.06167452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62395649 + PAW double counting = 2753.46966487 -2771.97570029 + entropy T*S EENTRO = 0.01240162 + eigenvalues EBANDS = 110.90096564 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27138486 eV + + energy without entropy = -23.28378649 energy(sigma->0) = -23.27551874 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 538( 3) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0041 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.6396468E-03 (-0.6396474E-03) + number of electron 15.9999994 magnetization + augmentation part 8.4643619 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.76192144 + -Hartree energ DENC = -152.06167452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62395649 + PAW double counting = 2753.46966487 -2771.97570029 + entropy T*S EENTRO = 0.01240205 + eigenvalues EBANDS = 110.90032556 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27202451 eV + + energy without entropy = -23.28442656 energy(sigma->0) = -23.27615853 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 538( 4) --------------------------------------- + + + EDDAV: cpu time 0.0027: real time 0.0028 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0035 + + eigenvalue-minimisations : 20 + total energy-change (2. order) :-0.1183389E-04 (-0.1183417E-04) + number of electron 15.9999992 magnetization + augmentation part 8.4574961 magnetization + + Broyden mixing: + rms(total) = 0.23992E+00 rms(broyden)= 0.21986E+00 + rms(prec ) = 0.41341E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.76192144 + -Hartree energ DENC = -152.06167452 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62395649 + PAW double counting = 2753.46966487 -2771.97570029 + entropy T*S EENTRO = 0.01240206 + eigenvalues EBANDS = 110.90031372 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27203634 eV + + energy without entropy = -23.28443840 energy(sigma->0) = -23.27617036 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 538( 5) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0068: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1201351E-01 (-0.1192608E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4620366 magnetization + + Broyden mixing: + rms(total) = 0.19632E+00 rms(broyden)= 0.19525E+00 + rms(prec ) = 0.60696E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6620 + 0.6620 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.76192144 + -Hartree energ DENC = -151.82694004 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59969100 + PAW double counting = 2754.02029290 -2772.50923347 + entropy T*S EENTRO = 0.01206226 + eigenvalues EBANDS = 110.66107617 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.28404986 eV + + energy without entropy = -23.29611212 energy(sigma->0) = -23.28807061 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 538( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0069 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.1575989E-02 (-0.3225179E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4624581 magnetization + + Broyden mixing: + rms(total) = 0.18785E+00 rms(broyden)= 0.18689E+00 + rms(prec ) = 0.58557E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2975 + 2.4487 0.1462 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.76192144 + -Hartree energ DENC = -151.80961247 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59784249 + PAW double counting = 2753.79386819 -2772.29100549 + entropy T*S EENTRO = 0.01202228 + eigenvalues EBANDS = 110.65540980 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.28247387 eV + + energy without entropy = -23.29449615 energy(sigma->0) = -23.28648129 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 538( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0034 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0075: real time 0.0096 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.6780177E-02 (-0.1010453E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4629254 magnetization + + Broyden mixing: + rms(total) = 0.15186E-01 rms(broyden)= 0.13434E-01 + rms(prec ) = 0.34295E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2700 + 2.4973 1.1671 0.1455 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.76192144 + -Hartree energ DENC = -151.70332026 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59851141 + PAW double counting = 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(-0.1465326E-03) + number of electron 15.9999992 magnetization + augmentation part 8.4627812 magnetization + + Broyden mixing: + rms(total) = 0.80622E-02 rms(broyden)= 0.80597E-02 + rms(prec ) = 0.24408E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3061 + 2.5214 1.7266 0.1454 0.8308 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.76192144 + -Hartree energ DENC = -151.70708823 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59907420 + PAW double counting = 2751.87940710 -2770.43599021 + entropy T*S EENTRO = 0.01179344 + eigenvalues EBANDS = 110.61840924 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27539312 eV + + energy without entropy = -23.28718656 energy(sigma->0) = -23.27932426 + 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----------------------------------------------------------------------------------------------- + 0.377E-02 -.364E-01 0.194E-01 0.000E+00 0.178E-14 0.444E-15 -.653E-02 -.656E-02 0.289E-02 0.546E-02 0.524E-01 -.285E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.03114 0.88676 1.14341 2.554158 -0.286142 -0.222672 + 0.92995 2.11694 2.37850 -2.551460 0.295569 0.216410 + ----------------------------------------------------------------------------------- + total drift: 0.002699 0.009427 -0.006263 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.27538129 eV + + energy without entropy= -23.28717358 energy(sigma->0) = -23.27931206 + + d Force =-0.5011555E-01[-0.119E+00, 0.191E-01] d Energy =-0.4266730E-01-0.745E-02 + d 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EKIN = 0.170657 + kin. lattice EKIN_LAT= 0.000000 (temperature 660.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141301 eV + + + +--------------------------------------- Ionic step 540 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91004 4.18653 4.18197 0.00069 -0.00007 -0.00381 + in kB 400.93291 429.28385 428.81656 0.07082 -0.00716 -0.39047 + external pressure = 419.68 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.35 kB + total pressure = 432.03 kB + Total+kin. 414.041 449.540 432.502 -5.941 -6.830 -2.328 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 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LOOP+: cpu time 0.0039: real time 0.0048 + RANDOM_SEED = 688344966 6492 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.331010 see above + kinetic energy EKIN = 0.192470 + kin. lattice EKIN_LAT= 0.000000 (temperature 744.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.138540 eV + + + +--------------------------------------- Ionic step 541 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96591 4.17879 4.17714 0.00290 -0.00037 -0.00352 + in kB 406.66167 428.49033 428.32115 0.29756 -0.03806 -0.36054 + external pressure = 421.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.05 kB + total pressure = 435.21 kB + Total+kin. 423.965 449.240 432.415 -8.055 -7.487 -1.810 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.04246 0.85190 1.15534 1.299137 0.167017 -0.202093 + 0.90393 2.11618 2.38806 -1.299137 -0.167017 0.202093 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + 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------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01954 4.16681 4.17311 0.00447 -0.00071 -0.00300 + in kB 412.16142 427.26176 427.90798 0.45852 -0.07292 -0.30795 + external pressure = 422.44 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.79 kB + total pressure = 438.24 kB + Total+kin. 432.828 449.595 432.282 -8.766 -7.578 -2.796 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.04818 0.83966 1.15924 1.115511 0.301861 -0.203812 + 0.89361 2.11542 2.39185 -1.115511 -0.301861 0.203812 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36663104 eV + + ML energy without entropy= -23.36663104 ML energy(sigma->0) = -23.36663104 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6516 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.366631 see above + kinetic energy EKIN = 0.234397 + kin. lattice EKIN_LAT= 0.000000 (temperature 906.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.132234 eV + + + +--------------------------------------- Ionic step 543 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06814 4.15197 4.16972 0.00517 -0.00106 -0.00245 + in kB 417.14438 425.73998 427.56089 0.53015 -0.10872 -0.25162 + external pressure = 423.48 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.28 kB + total pressure = 439.77 kB + Total+kin. 440.223 447.150 431.927 -9.032 -7.758 -2.377 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 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LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6528 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380184 see above + kinetic energy EKIN = 0.240140 + kin. lattice EKIN_LAT= 0.000000 (temperature 928.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.140044 eV + + + +--------------------------------------- Ionic step 544 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10940 4.13470 4.16727 0.00509 -0.00142 -0.00187 + in kB 421.37514 423.96979 427.30897 0.52189 -0.14569 -0.19220 + external pressure = 424.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.56 kB + total pressure = 440.78 kB + Total+kin. 447.068 443.764 431.516 -9.020 -7.345 -2.511 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.06156 0.81623 1.16697 0.706656 0.547738 -0.207427 + 0.87175 2.11287 2.39932 -0.706656 -0.547738 0.207427 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38983628 eV + + ML energy without entropy= -23.38983628 ML energy(sigma->0) = -23.38983628 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6540 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389836 see above + kinetic energy EKIN = 0.242975 + kin. lattice EKIN_LAT= 0.000000 (temperature 939.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.146861 eV + + + +--------------------------------------- Ionic step 545 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14101 4.11761 4.16608 0.00417 -0.00169 -0.00124 + in kB 424.61670 422.21718 427.18694 0.42806 -0.17341 -0.12761 + external pressure = 424.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.69 kB + total pressure = 441.37 kB + Total+kin. 452.030 440.376 431.694 -6.990 -7.370 -3.541 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.06844 0.80537 1.17064 0.488871 0.650867 -0.202339 + 0.86002 2.11076 2.40343 -0.488871 -0.650867 0.202339 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39580126 eV + + ML energy without entropy= -23.39580126 ML energy(sigma->0) = -23.39580126 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6552 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395801 see above + kinetic energy EKIN = 0.239932 + kin. lattice EKIN_LAT= 0.000000 (temperature 928.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.155869 eV + + + +--------------------------------------- Ionic step 546 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16199 4.10288 4.16586 0.00251 -0.00186 -0.00063 + in kB 426.76736 420.70709 427.16442 0.25702 -0.19030 -0.06459 + external pressure = 424.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.17 kB + total pressure = 441.05 kB + Total+kin. 456.096 435.850 431.200 -5.387 -6.665 -3.526 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.07586 0.79568 1.17396 0.261408 0.731407 -0.194178 + 0.84809 2.10792 2.40745 -0.261408 -0.731407 0.194178 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39847197 eV + + ML energy without entropy= -23.39847197 ML energy(sigma->0) = -23.39847197 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6564 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.398472 see above + kinetic energy EKIN = 0.232965 + kin. lattice EKIN_LAT= 0.000000 (temperature 901.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.165507 eV + + + +--------------------------------------- Ionic step 547 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17079 4.09075 4.16665 0.00036 -0.00193 -0.00008 + in kB 427.67022 419.46298 427.24566 0.03717 -0.19794 -0.00805 + external pressure = 424.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.71 kB + total pressure = 440.50 kB + Total+kin. 456.706 433.355 431.433 -3.639 -6.801 -3.687 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.08326 0.78667 1.17727 0.034728 0.795575 -0.184279 + 0.83621 2.10439 2.41160 -0.034728 -0.795575 0.184279 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39729768 eV + + ML energy without entropy= -23.39729768 ML energy(sigma->0) = -23.39729768 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6576 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397298 see above + kinetic energy EKIN = 0.229709 + kin. lattice EKIN_LAT= 0.000000 (temperature 888.55 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.167589 eV + + + +--------------------------------------- Ionic step 548 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16775 4.08022 4.16853 -0.00211 -0.00192 0.00039 + in kB 427.35851 418.38324 427.43815 -0.21662 -0.19690 0.04034 + external pressure = 424.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.71 kB + total pressure = 440.11 kB + Total+kin. 455.667 432.358 432.292 -2.673 -7.447 -4.204 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.09047 0.77783 1.18074 -0.188519 0.851738 -0.171470 + 0.82443 2.10039 2.41615 0.188519 -0.851738 0.171470 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39204233 eV + + ML energy without entropy= -23.39204233 ML energy(sigma->0) = -23.39204233 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6588 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392042 see above + kinetic energy EKIN = 0.219529 + kin. lattice EKIN_LAT= 0.000000 (temperature 849.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.172513 eV + + + +--------------------------------------- Ionic step 549 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15433 4.07133 4.17130 -0.00473 -0.00182 0.00074 + in kB 425.98224 417.47133 427.72252 -0.48467 -0.18632 0.07638 + external pressure = 423.73 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.33 kB + total pressure = 438.05 kB + Total+kin. 450.892 430.889 432.373 -1.997 -7.130 -4.255 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.09721 0.76933 1.18394 -0.397349 0.900358 -0.154965 + 0.81337 2.09612 2.42075 0.397349 -0.900358 0.154965 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38334038 eV + + ML energy without entropy= -23.38334038 ML energy(sigma->0) = -23.38334038 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6600 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383340 see above + kinetic energy EKIN = 0.210979 + kin. lattice EKIN_LAT= 0.000000 (temperature 816.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.172361 eV + + + +--------------------------------------- Ionic step 550 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13066 4.06662 4.17488 -0.00746 -0.00150 0.00092 + in kB 423.55547 416.98864 428.08978 -0.76452 -0.15375 0.09406 + external pressure = 422.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.57 kB + total pressure = 437.45 kB + Total+kin. 448.234 430.672 433.437 0.370 -7.689 -5.957 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.10367 0.76132 1.18678 -0.603136 0.930590 -0.125968 + 0.80220 2.09081 2.42604 0.603136 -0.930590 0.125968 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37240418 eV + + ML energy without entropy= -23.37240418 ML energy(sigma->0) = -23.37240418 + + MLFF: cpu time 0.0032: real time 0.0038 + LOOP+: cpu time 0.0036: real time 0.0043 + RANDOM_SEED = 688344966 6612 0 + IONSTEP: cpu time 0.0003: real time 0.0003 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.372404 see above + kinetic energy EKIN = 0.208129 + kin. lattice EKIN_LAT= 0.000000 (temperature 805.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.164275 eV + + + +--------------------------------------- Ionic step 551 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09914 4.06638 4.17866 -0.01001 -0.00105 0.00086 + in kB 420.32269 416.96410 428.47665 -1.02611 -0.10768 0.08815 + external pressure = 421.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.95 kB + total pressure = 435.87 kB + Total+kin. 441.826 430.843 434.935 1.875 -8.747 -6.471 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.10980 0.75395 1.18962 -0.794794 0.942199 -0.089359 + 0.79185 2.08456 2.43199 0.794794 -0.942199 0.089359 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36016330 eV + + ML energy without entropy= -23.36016330 ML energy(sigma->0) = -23.36016330 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0034: real time 0.0036 + RANDOM_SEED = 688344966 6624 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360163 see above + kinetic energy EKIN = 0.189877 + kin. lattice EKIN_LAT= 0.000000 (temperature 734.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.170287 eV + + + +--------------------------------------- Ionic step 552 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06408 4.07040 4.18202 -0.01209 -0.00056 0.00058 + in kB 416.72835 417.37604 428.82121 -1.23954 -0.05724 0.05918 + external pressure = 420.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.10 kB + total pressure = 433.08 kB + Total+kin. 433.830 430.219 435.187 3.851 -8.570 -6.618 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.11466 0.74760 1.19222 -0.961513 0.935568 -0.049260 + 0.78227 2.07776 2.43800 0.961513 -0.935568 0.049260 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34815025 eV + + ML energy without entropy= -23.34815025 ML energy(sigma->0) = -23.34815025 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 552( 1) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0013 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0068 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.6904201E-01 (-0.2334719E+02) + number of electron 15.9999992 magnetization + augmentation part 8.4627573 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.91026072 + -Hartree energ DENC = -151.81892385 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65874678 + PAW double counting = 2751.85239689 -2770.40707181 + entropy T*S EENTRO = 0.02579873 + eigenvalues EBANDS = 111.87204009 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.20635111 eV + + energy without entropy = -23.23214984 energy(sigma->0) = -23.21495069 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 552( 2) --------------------------------------- + + + EDDAV: cpu time 0.0041: real time 0.0043 + DOS: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0043: real time 0.0045 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1305962E+00 (-0.1305744E+00) + number of electron 15.9999992 magnetization + augmentation part 8.4627573 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.91026072 + -Hartree energ DENC = -151.81892385 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65874678 + PAW double counting = 2751.85239689 -2770.40707181 + entropy T*S EENTRO = 0.02576251 + eigenvalues EBANDS = 111.74148015 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33694728 eV + + energy without entropy = -23.36270978 energy(sigma->0) = -23.34553478 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 552( 3) --------------------------------------- + + + EDDAV: cpu time 0.0037: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0039: real time 0.0041 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1080099E-02 (-0.1080099E-02) + number of electron 15.9999992 magnetization + augmentation part 8.4627573 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.91026072 + -Hartree energ DENC = -151.81892385 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65874678 + PAW double counting = 2751.85239689 -2770.40707181 + entropy T*S EENTRO = 0.02576216 + eigenvalues EBANDS = 111.74040041 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33802738 eV + + energy without entropy = -23.36378953 energy(sigma->0) = -23.34661476 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 552( 4) --------------------------------------- + + + EDDAV: cpu time 0.0045: real time 0.0046 + DOS: cpu time 0.0003: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0053: real time 0.0054 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1646238E-04 (-0.1646288E-04) + number of electron 15.9999993 magnetization + augmentation part 8.4524544 magnetization + + Broyden mixing: + rms(total) = 0.41473E+00 rms(broyden)= 0.38001E+00 + rms(prec ) = 0.75498E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.91026072 + -Hartree energ DENC = -151.81892385 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65874678 + PAW double counting = 2751.85239689 -2770.40707181 + entropy T*S EENTRO = 0.02576215 + eigenvalues EBANDS = 111.74038395 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33804384 eV + + energy without entropy = -23.36380598 energy(sigma->0) = -23.34663122 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 552( 5) --------------------------------------- + + + POTLOK: cpu time 0.0016: real time 0.0018 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0041: real time 0.0041 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0005: real time 0.0005 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0083: real time 0.0085 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.5466894E-03 (-0.8331947E-02) + number of electron 15.9999993 magnetization + augmentation part 8.4647366 magnetization + + Broyden mixing: + rms(total) = 0.24335E+00 rms(broyden)= 0.24092E+00 + rms(prec ) = 0.56202E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6464 + 1.6464 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.91026072 + -Hartree energ DENC = -151.23321483 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58858732 + PAW double counting = 2756.98156466 -2775.40646150 + entropy T*S EENTRO = 0.02508642 + eigenvalues EBANDS = 111.09627874 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33749715 eV + + energy without entropy = -23.36258357 energy(sigma->0) = -23.34585929 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 552( 6) --------------------------------------- + + + POTLOK: cpu time 0.0016: real time 0.0020 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 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eigenvalues EBANDS = 110.86292382 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.48541658 eV + + energy without entropy = -23.51004563 energy(sigma->0) = -23.49362627 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 552( 7) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0034: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0072: real time 0.0074 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.1360276E+00 (-0.1058944E+00) + number of electron 15.9999993 magnetization + 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--------------------------------------------------- + total energy ETOTAL = -23.183620 eV + + + +--------------------------------------- Ionic step 556 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91870 4.11838 4.18900 -0.01484 0.00092 -0.00216 + in kB 401.82047 422.29557 429.53758 -1.52167 0.09438 -0.22169 + external pressure = 417.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.51 kB + total pressure = 426.39 kB + Total+kin. 408.504 435.175 435.498 6.363 -8.652 -5.381 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.12563 0.73085 1.20253 -1.450052 0.750102 0.116075 + 0.75045 2.04540 2.46251 1.450052 -0.750102 -0.116075 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30918164 eV + + ML energy without entropy= -23.30918164 ML energy(sigma->0) = -23.30918164 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6684 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.309182 see above + kinetic energy EKIN = 0.121919 + kin. lattice EKIN_LAT= 0.000000 (temperature 471.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187263 eV + + + +--------------------------------------- Ionic step 557 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89549 4.13180 4.18872 -0.01409 0.00108 -0.00301 + in kB 399.44135 423.67218 429.50908 -1.44480 0.11031 -0.30816 + external pressure = 417.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.23 kB + total pressure = 425.77 kB + Total+kin. 403.715 437.709 435.897 5.774 -9.323 -4.994 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.12574 0.72752 1.20531 -1.512002 0.682471 0.152766 + 0.74508 2.03626 2.46845 1.512002 -0.682471 -0.152766 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30479919 eV + + ML energy without entropy= -23.30479919 ML energy(sigma->0) = -23.30479919 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6696 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.304799 see above + kinetic energy EKIN = 0.118989 + kin. lattice EKIN_LAT= 0.000000 (temperature 460.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.185810 eV + + + +--------------------------------------- Ionic step 558 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87896 4.14531 4.18798 -0.01281 0.00111 -0.00370 + in kB 397.74558 425.05732 429.43314 -1.31329 0.11347 -0.37969 + external pressure = 417.41 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.10 kB + total pressure = 425.51 kB + Total+kin. 400.926 440.692 434.910 5.690 -8.956 -4.346 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.12490 0.72449 1.20822 -1.554149 0.603683 0.180931 + 0.74053 2.02645 2.47379 1.554149 -0.603683 -0.180931 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30306590 eV + + ML energy without entropy= -23.30306590 ML energy(sigma->0) = -23.30306590 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6708 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.303066 see above + kinetic energy EKIN = 0.115775 + kin. lattice EKIN_LAT= 0.000000 (temperature 447.84 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187290 eV + + + +--------------------------------------- Ionic step 559 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87011 4.15779 4.18644 -0.01110 0.00109 -0.00442 + in kB 396.83851 426.33706 429.27438 -1.13845 0.11209 -0.45341 + external pressure = 417.48 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.79 kB + total pressure = 425.27 kB + Total+kin. 398.751 442.895 434.171 4.429 -8.709 -3.509 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.12348 0.72176 1.21079 -1.575735 0.516948 0.210897 + 0.73723 2.01625 2.47893 1.575735 -0.516948 -0.210897 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30382088 eV + + ML energy without entropy= -23.30382088 ML energy(sigma->0) = -23.30382088 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6720 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.303821 see above + kinetic energy EKIN = 0.113696 + kin. lattice EKIN_LAT= 0.000000 (temperature 439.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.190125 eV + + + +--------------------------------------- Ionic step 560 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.86970 4.16871 4.18450 -0.00903 0.00099 -0.00495 + in kB 396.79633 427.45692 429.07588 -0.92579 0.10124 -0.50720 + external pressure = 417.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.82 kB + total pressure = 425.60 kB + Total+kin. 397.947 445.048 433.797 2.835 -8.566 -2.756 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.12148 0.71938 1.21366 -1.575724 0.421468 0.233973 + 0.73530 2.00562 2.48378 1.575724 -0.421468 -0.233973 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30734922 eV + + ML energy without entropy= -23.30734922 ML energy(sigma->0) = -23.30734922 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6732 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.307349 see above + kinetic energy EKIN = 0.113048 + kin. lattice EKIN_LAT= 0.000000 (temperature 437.29 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194301 eV + + + +--------------------------------------- Ionic step 561 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87758 4.17713 4.18168 -0.00678 0.00085 -0.00547 + in kB 397.60413 428.32025 428.78674 -0.69480 0.08687 -0.56134 + external pressure = 418.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.69 kB + total pressure = 425.92 kB + Total+kin. 399.093 445.414 433.261 1.808 -8.268 -2.447 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.11849 0.71742 1.21622 -1.554565 0.321835 0.261004 + 0.73425 1.99507 2.48864 1.554565 -0.321835 -0.261004 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31302123 eV + + ML energy without entropy= -23.31302123 ML energy(sigma->0) = -23.31302123 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6744 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.313021 see above + kinetic energy EKIN = 0.115265 + kin. lattice EKIN_LAT= 0.000000 (temperature 445.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.197756 eV + + + +--------------------------------------- Ionic step 562 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89656 4.18218 4.17766 -0.00454 0.00067 -0.00595 + in kB 399.55042 428.83826 428.37433 -0.46589 0.06921 -0.61007 + external pressure = 418.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.17 kB + total pressure = 427.09 kB + Total+kin. 402.375 446.714 432.191 0.680 -8.046 -1.733 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.11413 0.71509 1.21819 -1.503688 0.224334 0.292649 + 0.73448 1.98435 2.49331 1.503688 -0.224334 -0.292649 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32157698 eV + + ML energy without entropy= -23.32157698 ML energy(sigma->0) = -23.32157698 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 562( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.8317340E-01 (-0.6052892E+01) + number of electron 15.9999993 magnetization + augmentation part 8.4669268 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36056033 + -Hartree energ DENC = -151.72241579 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62337652 + PAW double counting = 2756.38373953 -2774.85479288 + entropy T*S EENTRO = 0.01500987 + eigenvalues EBANDS = 111.13150651 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.26321379 eV + + energy without entropy = -23.27822367 energy(sigma->0) = -23.26821708 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 562( 2) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.4765619E-01 (-0.4765484E-01) + number of electron 15.9999993 magnetization + augmentation part 8.4669268 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36056033 + -Hartree energ DENC = -151.72241579 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62337652 + PAW double counting = 2756.38373953 -2774.85479288 + entropy T*S EENTRO = 0.01513114 + eigenvalues EBANDS = 111.08372905 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31086999 eV + + energy without entropy = -23.32600113 energy(sigma->0) = -23.31591370 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 562( 3) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0042 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.5574739E-03 (-0.5574722E-03) + number of electron 15.9999993 magnetization + augmentation part 8.4669268 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36056033 + -Hartree energ DENC = -151.72241579 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62337652 + PAW double counting = 2756.38373953 -2774.85479288 + entropy T*S EENTRO = 0.01513291 + eigenvalues EBANDS = 111.08316981 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31142746 eV + + energy without entropy = -23.32656037 energy(sigma->0) = -23.31647176 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 562( 4) --------------------------------------- + + + EDDAV: cpu time 0.0026: real time 0.0028 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0035 + + eigenvalue-minimisations : 20 + total energy-change (2. order) :-0.9016426E-05 (-0.9017093E-05) + number of electron 15.9999997 magnetization + augmentation part 8.4595481 magnetization + + Broyden mixing: + rms(total) = 0.22289E+00 rms(broyden)= 0.20178E+00 + rms(prec ) = 0.39333E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36056033 + -Hartree energ DENC = -151.72241579 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62337652 + PAW double counting = 2756.38373953 -2774.85479288 + entropy T*S EENTRO = 0.01513294 + eigenvalues EBANDS = 111.08316076 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31143648 eV + + energy without entropy = -23.32656942 energy(sigma->0) = -23.31648079 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 562( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0014 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0039: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0074: real time 0.0076 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.1222368E-01 (-0.1073016E-01) + number of electron 15.9999997 magnetization + augmentation part 8.4646203 magnetization + + Broyden mixing: + rms(total) = 0.18292E+00 rms(broyden)= 0.18183E+00 + rms(prec ) = 0.57395E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6399 + 0.6399 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36056033 + -Hartree energ DENC = -151.48313278 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59948155 + PAW double counting = 2756.79147378 -2775.23983961 + entropy T*S EENTRO = 0.01455585 + eigenvalues EBANDS = 110.83343861 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32366016 eV + + energy without entropy = -23.33821601 energy(sigma->0) = -23.32851211 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 562( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0073 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.1088048E-02 (-0.2900280E-01) + number of electron 15.9999997 magnetization + augmentation part 8.4647572 magnetization + + Broyden mixing: + rms(total) = 0.17678E+00 rms(broyden)= 0.17586E+00 + rms(prec ) = 0.55991E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2875 + 2.4283 0.1466 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36056033 + -Hartree energ DENC = -151.46747149 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59777099 + PAW double counting = 2756.51953362 -2774.97640126 + entropy T*S EENTRO = 0.01443849 + eigenvalues EBANDS = 110.82919511 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32257211 eV + + energy without entropy = -23.33701060 energy(sigma->0) = -23.32738494 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 562( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0041: real time 0.0041 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0077: real time 0.0081 + + eigenvalue-minimisations : 50 + total energy-change (2. order) : 0.5514531E-02 (-0.9140541E-02) + number of electron 15.9999997 magnetization + augmentation part 8.4648138 magnetization + + Broyden mixing: + rms(total) = 0.14371E-01 rms(broyden)= 0.12686E-01 + rms(prec ) = 0.31634E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2585 + 2.5031 1.1265 0.1460 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.36056033 + -Hartree energ DENC = -151.36761815 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59858996 + PAW double counting = 2754.41970884 -2772.93327480 + entropy T*S EENTRO = 0.01364916 + eigenvalues EBANDS = 110.79152499 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31705758 eV + + energy without entropy = -23.33070673 energy(sigma->0) = -23.32160730 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 562( 8) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0075: real time 0.0076 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.2474868E-03 (-0.1286706E-03) + number of electron 15.9999997 magnetization + augmentation part 8.4649724 magnetization + + Broyden mixing: + rms(total) = 0.75634E-02 rms(broyden)= 0.75599E-02 + rms(prec ) = 0.22828E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2925 + 2.5370 1.6664 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aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0004: real time 0.0004 + FORLOC: cpu time 0.0000: real time 0.0000 + FORNL : cpu time 0.0008: real time 0.0008 + STRESS: cpu time 0.0025: real time 0.0025 + FORCOR: cpu time 0.0009: real time 0.0009 + FORHAR: cpu time 0.0002: real time 0.0002 + MIXING: cpu time 0.0002: real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -454.73351 -442.21186 -442.41510 -0.85442 0.17500 -1.11366 + Hartree 46.97102 52.23799 52.15350 -0.23461 0.04698 -0.30554 + E(xc) -82.80106 -82.86178 -82.86079 0.01371 -0.00278 0.01784 + Local 149.49948 132.38215 132.65823 0.99547 -0.20108 1.29679 + n-local -60.94525 -60.85371 -60.85604 -0.00471 -0.00063 -0.00647 + augment 71.01195 71.00989 71.01065 -0.01175 0.00186 -0.01591 + Kinetic 159.01051 157.24562 157.27739 -0.10497 0.02007 -0.13734 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.94442 3.87956 3.89911 -0.20128 0.03941 -0.26429 + in kB 506.99722 397.80727 399.81224 -20.63940 4.04151 -27.10008 + external pressure = 434.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.17 kB + total pressure = 443.04 kB + Total+kin. 509.822 415.683 403.629 -19.493 -4.074 -28.223 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 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time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.316798 see above + kinetic energy EKIN = 0.128833 + kin. lattice EKIN_LAT= 0.000000 (temperature 498.34 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187965 eV + + maximum distance moved by ions : 0.49E-02 + + + +--------------------------------------- Ionic step 563 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92499 4.18444 4.17299 -0.00222 0.00040 -0.00618 + in kB 402.46560 429.06989 427.89618 -0.22790 0.04063 -0.63353 + external pressure = 419.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.53 kB + 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SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33281849 eV + + ML energy without entropy= -23.33281849 ML energy(sigma->0) = -23.33281849 + + MLFF: cpu time 0.0037: real time 0.0040 + LOOP+: cpu time 0.0773: real time 0.0811 + RANDOM_SEED = 688344966 6768 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.332818 see above + kinetic energy EKIN = 0.142627 + kin. lattice EKIN_LAT= 0.000000 (temperature 551.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.190191 eV + + + +--------------------------------------- Ionic step 564 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95810 4.18344 4.16851 -0.00023 0.00005 -0.00611 + in kB 405.86060 428.96769 427.43641 -0.02327 0.00494 -0.62610 + external pressure = 420.75 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.01 kB + total pressure = 430.77 kB + Total+kin. 413.247 447.967 431.084 -1.120 -7.862 -1.862 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.10167 0.71087 1.22298 -1.324916 0.012883 0.342376 + 0.73790 1.96198 0.00228 1.324916 -0.012883 -0.342376 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34486513 eV + + ML energy without entropy= -23.34486513 ML energy(sigma->0) = -23.34486513 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 6780 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.344865 see above + kinetic energy EKIN = 0.154266 + kin. lattice EKIN_LAT= 0.000000 (temperature 596.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.190599 eV + + + +--------------------------------------- Ionic step 565 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99368 4.17956 4.16406 0.00150 -0.00038 -0.00584 + in kB 409.50964 428.56949 426.98041 0.15369 -0.03928 -0.59922 + external pressure = 421.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.11 kB + total pressure = 432.80 kB + Total+kin. 419.039 448.911 430.439 -1.657 -7.916 -1.855 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 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ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.356853 see above + kinetic energy EKIN = 0.165708 + kin. lattice EKIN_LAT= 0.000000 (temperature 640.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.191145 eV + + + +--------------------------------------- Ionic step 566 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03318 4.17241 4.15938 0.00287 -0.00091 -0.00537 + in kB 413.55926 427.83668 426.50004 0.29391 -0.09369 -0.55086 + external pressure = 422.63 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.64 kB + total pressure = 434.27 kB + Total+kin. 426.784 446.362 429.659 -4.262 -7.143 -1.218 + volume 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-23.36911437 eV + + ML energy without entropy= -23.36911437 ML energy(sigma->0) = -23.36911437 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6804 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.369114 see above + kinetic energy EKIN = 0.170374 + kin. lattice EKIN_LAT= 0.000000 (temperature 659.03 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.198740 eV + + + +--------------------------------------- Ionic step 567 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07077 4.16249 4.15560 0.00374 -0.00150 -0.00467 + in kB 417.41436 426.81858 426.11276 0.38347 -0.15417 -0.47901 + external pressure = 423.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.70 kB + total pressure = 435.15 kB + Total+kin. 432.253 444.628 428.564 -6.076 -6.023 -0.894 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.07695 0.70553 1.23021 -0.906107 -0.316324 0.392823 + 0.74963 1.92858 0.01369 0.906107 0.316324 -0.392823 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37977030 eV + + ML energy without entropy= -23.37977030 ML energy(sigma->0) = -23.37977030 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6816 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379770 see above + kinetic energy EKIN = 0.174384 + kin. lattice EKIN_LAT= 0.000000 (temperature 674.54 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.205386 eV + + + +--------------------------------------- Ionic step 568 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10531 4.15063 4.15286 0.00399 -0.00209 -0.00378 + in kB 420.95628 425.60275 425.83184 0.40883 -0.21398 -0.38711 + external pressure = 424.13 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.18 kB + total pressure = 436.31 kB + Total+kin. 438.665 441.545 428.729 -6.596 -5.928 -1.401 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.06776 0.70408 1.23310 -0.730431 -0.420106 0.398572 + 0.75553 1.91832 0.01703 0.730431 0.420106 -0.398572 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38869996 eV + + ML energy without entropy= -23.38869996 ML energy(sigma->0) = -23.38869996 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6828 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388700 see above + kinetic energy EKIN = 0.179652 + kin. lattice EKIN_LAT= 0.000000 (temperature 694.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.209048 eV + + + +--------------------------------------- Ionic step 569 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13447 4.13810 4.15178 0.00358 -0.00257 -0.00271 + in kB 423.94557 424.31806 425.72123 0.36690 -0.26307 -0.27795 + external pressure = 424.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.43 kB + total pressure = 437.09 kB + Total+kin. 444.626 438.079 428.563 -6.281 -5.055 -2.489 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.05790 0.70239 1.23646 -0.539221 -0.511943 0.392454 + 0.76202 1.90884 0.01984 0.539221 0.511943 -0.392454 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39566787 eV + + ML energy without entropy= -23.39566787 ML energy(sigma->0) = -23.39566787 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6840 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395668 see above + kinetic energy EKIN = 0.183394 + kin. lattice EKIN_LAT= 0.000000 (temperature 709.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.212273 eV + + + +--------------------------------------- Ionic step 570 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15556 4.12552 4.15269 0.00263 -0.00288 -0.00161 + in kB 426.10864 423.02817 425.81414 0.26922 -0.29509 -0.16478 + external pressure = 424.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.68 kB + total pressure = 437.66 kB + Total+kin. 448.143 435.615 429.221 -5.823 -4.749 -3.922 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.04778 0.70040 1.24059 -0.340738 -0.594529 0.372577 + 0.76882 1.89984 0.02226 0.340738 0.594529 -0.372577 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39988433 eV + + ML energy without entropy= -23.39988433 ML energy(sigma->0) = -23.39988433 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6852 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399884 see above + kinetic energy EKIN = 0.185308 + kin. lattice EKIN_LAT= 0.000000 (temperature 716.80 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.214576 eV + + + +--------------------------------------- Ionic step 571 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16788 4.11389 4.15504 0.00110 -0.00300 -0.00055 + in kB 427.37155 421.83605 426.05489 0.11275 -0.30740 -0.05610 + external pressure = 425.09 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.72 kB + total pressure = 437.81 kB + Total+kin. 452.544 431.530 429.348 -5.746 -3.635 -4.865 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.03713 0.69857 1.24493 -0.127274 -0.665462 0.343224 + 0.77632 1.89197 0.02410 0.127274 0.665462 -0.343224 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40122564 eV + + ML energy without entropy= -23.40122564 ML energy(sigma->0) = -23.40122564 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6864 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.401226 see above + kinetic energy EKIN = 0.184110 + kin. lattice EKIN_LAT= 0.000000 (temperature 712.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.217116 eV + + + +--------------------------------------- Ionic step 572 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16962 4.10365 4.15838 -0.00080 -0.00296 0.00033 + in kB 427.54966 420.78590 426.39805 -0.08218 -0.30365 0.03341 + external pressure = 424.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.47 kB + total pressure = 437.38 kB + Total+kin. 452.340 430.356 429.433 -4.752 -3.492 -5.074 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.02657 0.69615 1.24921 0.084676 -0.726724 0.309860 + 0.78377 1.88431 0.02555 -0.084676 0.726724 -0.309860 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39888674 eV + + ML energy without entropy= -23.39888674 ML energy(sigma->0) = -23.39888674 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6876 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.398887 see above + kinetic energy EKIN = 0.178821 + kin. lattice EKIN_LAT= 0.000000 (temperature 691.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.220066 eV + + + +--------------------------------------- Ionic step 573 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16117 4.09444 4.16246 -0.00300 -0.00281 0.00099 + in kB 426.68395 419.84109 426.81627 -0.30744 -0.28828 0.10178 + external pressure = 424.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.99 kB + total pressure = 436.44 kB + Total+kin. 450.632 428.535 430.143 -4.445 -3.567 -5.117 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.01622 0.69369 1.25369 0.292849 -0.782276 0.274891 + 0.79113 1.87706 0.02708 -0.292849 0.782276 -0.274891 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39279479 eV + + ML energy without entropy= -23.39279479 ML energy(sigma->0) = -23.39279479 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6888 0 + IONSTEP: cpu time 0.0004: real time 0.0021 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392795 see above + kinetic energy EKIN = 0.174832 + kin. lattice EKIN_LAT= 0.000000 (temperature 676.28 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.217962 eV + + + +--------------------------------------- Ionic step 574 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14276 4.08673 4.16701 -0.00546 -0.00257 0.00147 + in kB 424.79559 419.05013 427.28268 -0.55946 -0.26398 0.15092 + external pressure = 423.71 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.92 kB + total pressure = 435.63 kB + Total+kin. 448.383 427.449 431.059 -3.976 -4.081 -5.029 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.00599 0.69090 1.25841 0.499012 -0.830488 0.240390 + 0.79850 1.87008 0.02888 -0.499012 0.830488 -0.240390 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38318857 eV + + ML energy without entropy= -23.38318857 ML energy(sigma->0) = -23.38318857 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0054 + RANDOM_SEED = 688344966 6900 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383189 see above + kinetic energy EKIN = 0.169469 + kin. lattice EKIN_LAT= 0.000000 (temperature 655.53 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.213719 eV + + + +--------------------------------------- Ionic step 575 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11569 4.08061 4.17235 -0.00803 -0.00215 0.00167 + in kB 422.02008 418.42266 427.82971 -0.82375 -0.22076 0.17078 + external pressure = 422.76 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.28 kB + total pressure = 434.03 kB + Total+kin. 444.041 426.182 431.878 -2.773 -3.727 -6.232 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.99578 0.68790 1.26347 0.695493 -0.871066 0.195728 + 0.80515 1.86350 0.03016 -0.695493 0.871066 -0.195728 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37089562 eV + + ML energy without entropy= -23.37089562 ML energy(sigma->0) = -23.37089562 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6912 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370896 see above + kinetic energy EKIN = 0.159955 + kin. lattice EKIN_LAT= 0.000000 (temperature 618.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.210940 eV + + + +--------------------------------------- Ionic step 576 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08023 4.07968 4.17770 -0.01050 -0.00156 0.00155 + in kB 418.38377 418.32745 428.37822 -1.07712 -0.15957 0.15906 + external pressure = 421.70 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.66 kB + total pressure = 432.35 kB + Total+kin. 439.337 425.323 432.395 -0.346 -3.782 -6.905 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.98573 0.68389 1.26863 0.885466 -0.887886 0.142859 + 0.81149 1.85792 0.03083 -0.885466 0.887886 -0.142859 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35731759 eV + + ML energy without entropy= -23.35731759 ML energy(sigma->0) = -23.35731759 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6924 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.357318 see above + kinetic energy EKIN = 0.153672 + kin. lattice EKIN_LAT= 0.000000 (temperature 594.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.203646 eV + + + +--------------------------------------- Ionic step 577 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03731 4.08185 4.18269 -0.01284 -0.00094 0.00118 + in kB 413.98276 418.54992 428.89061 -1.31671 -0.09661 0.12065 + external pressure = 420.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.38 kB + total pressure = 430.86 kB + Total+kin. 433.460 426.233 432.881 0.272 -4.251 -6.517 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.97630 0.67907 1.27378 1.068860 -0.892163 0.089272 + 0.81800 1.85258 0.03142 -1.068860 0.892163 -0.089272 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34181202 eV + + ML energy without entropy= -23.34181202 ML energy(sigma->0) = -23.34181202 + + MLFF: cpu time 0.0032: real time 0.0038 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0049 + + +--------------------------------------- Iteration 577( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1053778E+00 (-0.2031792E+02) + number of electron 15.9999997 magnetization + augmentation part 8.4649669 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.77592811 + -Hartree energ DENC = -151.85566985 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65538698 + PAW double counting = 2754.24341673 -2772.75416940 + entropy T*S EENTRO = 0.02571178 + eigenvalues EBANDS = 111.72889685 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.21143226 eV + + energy without entropy = -23.23714404 energy(sigma->0) = -23.22000286 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 577( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1195505E+00 (-0.1195360E+00) + number of electron 15.9999997 magnetization + augmentation part 8.4649669 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.77592811 + -Hartree energ DENC = -151.85566985 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65538698 + PAW double counting = 2754.24341673 -2772.75416940 + entropy T*S EENTRO = 0.02563939 + eigenvalues EBANDS = 111.60941871 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33098279 eV + + energy without entropy = -23.35662218 energy(sigma->0) = -23.33952925 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 577( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1016730E-02 (-0.1016728E-02) + number of electron 15.9999997 magnetization + augmentation part 8.4649669 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.77592811 + -Hartree energ DENC = -151.85566985 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65538698 + PAW double counting = 2754.24341673 -2772.75416940 + entropy T*S EENTRO = 0.02563851 + eigenvalues EBANDS = 111.60840285 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33199952 eV + + energy without entropy = -23.35763803 energy(sigma->0) = -23.34054569 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 577( 4) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0042: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1658806E-04 (-0.1658948E-04) + number of electron 16.0000022 magnetization + augmentation part 8.4526466 magnetization + + Broyden mixing: + rms(total) = 0.38390E+00 rms(broyden)= 0.35003E+00 + rms(prec ) = 0.70938E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.77592811 + -Hartree energ DENC = -151.85566985 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65538698 + PAW double counting = 2754.24341673 -2772.75416940 + entropy T*S EENTRO = 0.02563849 + eigenvalues EBANDS = 111.60838629 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33201611 eV + + energy without entropy = -23.35765460 energy(sigma->0) = -23.34056227 + + 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energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.77592811 + -Hartree energ DENC = -151.30503005 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59083585 + PAW double counting = 2757.91244857 -2776.32072630 + entropy T*S EENTRO = 0.02545290 + eigenvalues EBANDS = 111.02066582 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33135855 eV + + energy without entropy = -23.35681145 energy(sigma->0) = -23.33984285 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 577( 6) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 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real time 0.0009 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.326614 see above + kinetic energy EKIN = 0.124370 + kin. lattice EKIN_LAT= 0.000000 (temperature 481.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.202245 eV + + + +--------------------------------------- Ionic step 579 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94678 4.09649 4.18982 -0.01596 0.00031 -0.00058 + in kB 404.70075 420.05097 429.62099 -1.63635 0.03222 -0.05995 + external pressure = 418.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.11 kB + total pressure = 426.23 kB + Total+kin. 416.777 428.314 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-------------------------------------------------------------------------------------- + Total: 3.90129 4.10849 4.19156 -0.01662 0.00081 -0.00184 + in kB 400.03590 421.28193 429.79995 -1.70390 0.08293 -0.18870 + external pressure = 417.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.26 kB + total pressure = 424.30 kB + Total+kin. 409.822 429.873 433.190 2.927 -4.464 -5.318 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95356 0.66035 1.28863 1.499081 -0.808560 -0.096150 + 0.83320 1.84067 0.03035 -1.499081 0.808560 0.096150 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29879385 eV + + ML energy without entropy= -23.29879385 ML energy(sigma->0) = -23.29879385 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 6972 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.298794 see above + kinetic energy EKIN = 0.098994 + kin. lattice EKIN_LAT= 0.000000 (temperature 382.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199800 eV + + + +--------------------------------------- Ionic step 581 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.85971 4.12300 4.19178 -0.01650 0.00119 -0.00334 + in kB 395.77186 422.76985 429.82228 -1.69157 0.12235 -0.34246 + external pressure = 416.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.36 kB + total pressure = 422.48 kB + Total+kin. 402.882 430.915 433.657 3.562 -5.102 -5.054 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.94763 0.65320 1.29369 1.605342 -0.747276 -0.160400 + 0.83677 1.83872 0.02986 -1.605342 0.747276 0.160400 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28737378 eV + + ML energy without entropy= -23.28737378 ML energy(sigma->0) = -23.28737378 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 6984 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.287374 see above + kinetic energy EKIN = 0.087744 + kin. lattice EKIN_LAT= 0.000000 (temperature 339.41 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199629 eV + + + +--------------------------------------- Ionic step 582 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.82559 4.13675 4.19026 -0.01585 0.00149 -0.00507 + in kB 392.27360 424.17964 429.66632 -1.62554 0.15317 -0.51958 + external pressure = 415.37 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.69 kB + total pressure = 421.07 kB + Total+kin. 396.706 432.870 433.627 3.045 -5.252 -4.497 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.94275 0.64579 1.29879 1.686946 -0.682599 -0.228274 + 0.83924 1.83682 0.02909 -1.686946 0.682599 0.228274 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27808718 eV + + ML energy without entropy= -23.27808718 ML energy(sigma->0) = -23.27808718 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 6996 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.278087 see above + kinetic energy EKIN = 0.079310 + kin. lattice EKIN_LAT= 0.000000 (temperature 306.78 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.198777 eV + + + +--------------------------------------- Ionic step 583 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.80163 4.15109 4.18702 -0.01444 0.00165 -0.00682 + in kB 389.81690 425.65053 429.33451 -1.48076 0.16915 -0.69889 + external pressure = 414.93 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.24 kB + total pressure = 420.18 kB + Total+kin. 392.066 435.464 433.006 2.716 -5.577 -3.529 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.93906 0.63774 1.30372 1.741499 -0.603098 -0.293377 + 0.84045 1.83562 0.02837 -1.741499 0.603098 0.293377 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27258894 eV + + ML energy without entropy= -23.27258894 ML energy(sigma->0) = -23.27258894 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7008 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.272589 see above + kinetic energy EKIN = 0.070737 + kin. lattice EKIN_LAT= 0.000000 (temperature 273.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201852 eV + + + +--------------------------------------- Ionic step 584 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78822 4.16331 4.18306 -0.01270 0.00167 -0.00830 + in kB 388.44195 426.90342 428.92866 -1.30188 0.17085 -0.85102 + external pressure = 414.76 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.51 kB + total pressure = 419.26 kB + Total+kin. 389.341 436.323 432.125 1.547 -5.269 -2.542 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.93660 0.62984 1.30836 1.771086 -0.522811 -0.347451 + 0.84066 1.83464 0.02833 -1.771086 0.522811 0.347451 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27032716 eV + + ML energy without entropy= -23.27032716 ML energy(sigma->0) = -23.27032716 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7020 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.270327 see above + kinetic energy EKIN = 0.063935 + kin. lattice EKIN_LAT= 0.000000 (temperature 247.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.206392 eV + + + +--------------------------------------- Ionic step 585 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78716 4.17345 4.17805 -0.01064 0.00160 -0.00957 + in kB 388.33337 427.94289 428.41462 -1.09100 0.16393 -0.98177 + external pressure = 414.90 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.32 kB + total pressure = 419.22 kB + Total+kin. 388.862 437.689 431.102 0.749 -4.920 -1.862 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.93520 0.62178 1.31261 1.773115 -0.439671 -0.397175 + 0.83940 1.83378 0.02830 -1.773115 0.439671 0.397175 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27193809 eV + + ML energy without entropy= -23.27193809 ML energy(sigma->0) = -23.27193809 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7032 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.271938 see above + kinetic energy EKIN = 0.065403 + kin. lattice EKIN_LAT= 0.000000 (temperature 252.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.206535 eV + + + +--------------------------------------- Ionic step 586 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.80142 4.18135 4.17175 -0.00827 0.00145 -0.01056 + in kB 389.79475 428.75291 427.76822 -0.84833 0.14858 -1.08323 + external pressure = 415.44 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.75 kB + total pressure = 420.19 kB + Total+kin. 391.256 439.221 430.096 -0.347 -4.765 -1.144 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.93504 0.61340 1.31657 1.740919 -0.350664 -0.444182 + 0.83626 1.83313 0.02823 -1.740919 0.350664 0.444182 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27852069 eV + + ML energy without entropy= -23.27852069 ML energy(sigma->0) = -23.27852069 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7044 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.278521 see above + kinetic energy EKIN = 0.072299 + kin. lattice EKIN_LAT= 0.000000 (temperature 279.66 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.206222 eV + + + +--------------------------------------- Ionic step 587 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.82388 4.18733 4.16442 -0.00571 0.00118 -0.01136 + in kB 392.09863 429.36633 427.01737 -0.58594 0.12091 -1.16453 + external pressure = 416.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.19 kB + total pressure = 421.35 kB + Total+kin. 394.480 439.992 429.576 -1.695 -5.086 -0.742 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.93587 0.60494 1.32072 1.688882 -0.251800 -0.490938 + 0.83235 1.83323 0.02838 -1.688882 0.251800 0.490938 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28738899 eV + + ML energy without entropy= -23.28738899 ML energy(sigma->0) = -23.28738899 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 587( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1003360E+00 (-0.3709711E+01) + number of electron 16.0000022 magnetization + augmentation part 8.4661220 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.63586851 + -Hartree energ DENC = -152.06288709 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61948038 + PAW double counting = 2755.59094901 -2774.07072726 + entropy T*S EENTRO = 0.01308066 + eigenvalues EBANDS = 110.78618722 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23886282 eV + + energy without entropy = -23.25194347 energy(sigma->0) = -23.24322304 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 587( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2968117E-01 (-0.2967986E-01) + number of electron 16.0000022 magnetization + augmentation part 8.4661220 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.63586851 + -Hartree energ DENC = -152.06288709 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61948038 + PAW double counting = 2755.59094901 -2774.07072726 + entropy T*S EENTRO = 0.01309640 + eigenvalues EBANDS = 110.75649031 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.26854398 eV + + energy without entropy = -23.28164038 energy(sigma->0) = -23.27290945 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 587( 3) --------------------------------------- + + + EDDAV: cpu time 0.0045: real time 0.0047 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0047: real time 0.0048 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.3391897E-03 (-0.3391894E-03) + number of electron 16.0000022 magnetization + augmentation part 8.4661220 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.63586851 + -Hartree energ DENC = -152.06288709 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61948038 + PAW double counting = 2755.59094901 -2774.07072726 + entropy T*S EENTRO = 0.01309640 + eigenvalues EBANDS = 110.75615112 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.26888317 eV + + energy without entropy = -23.28197957 energy(sigma->0) = -23.27324864 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 587( 4) --------------------------------------- + + + EDDAV: cpu time 0.0024: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0036 + + eigenvalue-minimisations : 20 + total energy-change (2. order) :-0.5764420E-05 (-0.5765821E-05) + number of electron 16.0000012 magnetization + augmentation part 8.4577274 magnetization + + Broyden mixing: + rms(total) = 0.20080E+00 rms(broyden)= 0.18624E+00 + rms(prec ) = 0.33736E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.63586851 + -Hartree energ DENC = -152.06288709 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61948038 + PAW double counting = 2755.59094901 -2774.07072726 + entropy T*S EENTRO = 0.01309640 + eigenvalues EBANDS = 110.75614535 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.26888894 eV + + energy without entropy = -23.28198534 energy(sigma->0) = -23.27325440 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 587( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0069 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.3532274E-02 (-0.5113584E-02) + number of electron 16.0000012 magnetization + augmentation part 8.4611796 magnetization + + Broyden mixing: + rms(total) = 0.14693E+00 rms(broyden)= 0.14610E+00 + rms(prec ) = 0.41156E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8996 + 0.8996 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.63586851 + -Hartree energ DENC = -151.87331972 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60150190 + PAW double counting = 2754.77319179 -2773.25667429 + entropy T*S EENTRO = 0.01246651 + eigenvalues EBANDS = 110.58535835 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27242121 eV + + energy without entropy = -23.28488772 energy(sigma->0) = -23.27657671 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 587( 6) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0021 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0076 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5628862E-02 (-0.2125376E-01) + number of electron 16.0000012 magnetization + augmentation part 8.4619338 magnetization + + Broyden mixing: + rms(total) = 0.17345E+00 rms(broyden)= 0.17274E+00 + rms(prec ) = 0.56259E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3189 + 2.4912 0.1467 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.63586851 + -Hartree energ DENC = -151.85345742 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59977387 + PAW double counting = 2754.27659305 -2772.77097554 + entropy T*S EENTRO = 0.01237315 + eigenvalues EBANDS = 110.57258857 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27805007 eV + + energy without entropy = -23.29042322 energy(sigma->0) = -23.28217445 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 587( 7) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0075: real time 0.0076 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.8669674E-02 (-0.9027354E-02) + number of electron 16.0000012 magnetization + augmentation part 8.4623374 magnetization + + Broyden mixing: + rms(total) = 0.12701E-01 rms(broyden)= 0.10368E-01 + rms(prec ) = 0.25878E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2885 + 2.5061 1.2134 0.1459 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.63586851 + -Hartree energ DENC = -151.75925277 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59810963 + PAW double counting = 2751.44965887 -2770.00920516 + entropy T*S EENTRO = 0.01198175 + eigenvalues EBANDS = 110.55427302 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.26938040 eV + + energy without entropy = -23.28136215 energy(sigma->0) = -23.27337432 + + 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688344966 7056 0 + IONSTEP: cpu time 0.0000: real time 0.0000 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.269076 see above + kinetic energy EKIN = 0.084399 + kin. lattice EKIN_LAT= 0.000000 (temperature 326.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.184677 eV + + maximum distance moved by ions : 0.40E-02 + + + +--------------------------------------- Ionic step 588 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.84608 4.17363 4.14086 -0.00296 0.00072 -0.01134 + in kB 394.37469 427.96176 424.60154 -0.30351 0.07413 -1.16292 + external pressure = 415.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.51 kB + total pressure = 422.16 kB + Total+kin. 399.874 440.039 426.566 -4.160 -4.649 -0.362 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.93841 0.59594 1.32430 1.590921 -0.140265 -0.522665 + 0.82681 1.83380 0.02905 -1.590921 0.140265 0.522665 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29984754 eV + + ML energy without entropy= -23.29984754 ML energy(sigma->0) = -23.29984754 + + MLFF: cpu time 0.0035: real time 0.0038 + LOOP+: cpu time 0.1542: real time 0.1586 + RANDOM_SEED = 688344966 7068 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.299848 see above + kinetic energy EKIN = 0.100996 + kin. lattice EKIN_LAT= 0.000000 (temperature 390.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.198852 eV + + + +--------------------------------------- Ionic step 589 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.88871 4.17289 4.13381 -0.00052 0.00015 -0.01108 + in kB 398.74592 427.88587 423.87778 -0.05304 0.01554 -1.13565 + external pressure = 416.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.35 kB + total pressure = 424.19 kB + Total+kin. 407.153 439.948 425.467 -5.279 -4.112 -0.389 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.94168 0.58696 1.32748 1.479400 -0.026619 -0.551258 + 0.82003 1.83466 0.02984 -1.479400 0.026619 0.551258 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31481870 eV + + ML energy without entropy= -23.31481870 ML energy(sigma->0) = -23.31481870 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 7080 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.314819 see above + kinetic energy EKIN = 0.114594 + kin. lattice EKIN_LAT= 0.000000 (temperature 443.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + 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ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.330702 see above + kinetic energy EKIN = 0.128369 + kin. lattice EKIN_LAT= 0.000000 (temperature 496.55 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.202333 eV + + + +--------------------------------------- Ionic step 591 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98367 4.16103 4.12529 0.00294 -0.00122 -0.00891 + in kB 408.48250 426.66924 423.00449 0.30164 -0.12467 -0.91353 + external pressure = 419.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.23 kB + total pressure = 428.62 kB + Total+kin. 423.681 438.455 423.719 -6.994 -1.916 -1.979 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95141 0.56861 1.33098 1.189100 0.191218 -0.561516 + 0.80398 1.83505 0.03265 -1.189100 -0.191218 0.561516 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34731104 eV + + ML energy without entropy= -23.34731104 ML energy(sigma->0) = -23.34731104 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7104 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.347311 see above + kinetic energy EKIN = 0.142111 + kin. lattice EKIN_LAT= 0.000000 (temperature 549.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.205200 eV + + + +--------------------------------------- Ionic step 592 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03179 4.15090 4.12280 0.00383 -0.00194 -0.00736 + in kB 413.41678 425.63094 422.74968 0.39254 -0.19842 -0.75472 + external pressure = 420.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.25 kB + total pressure = 430.85 kB + Total+kin. 432.753 436.308 423.490 -8.303 -1.540 -2.310 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95786 0.56013 1.33214 1.007958 0.295240 -0.553955 + 0.79455 1.83548 0.03456 -1.007958 -0.295240 0.553955 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36299297 eV + + ML energy without entropy= -23.36299297 ML energy(sigma->0) = -23.36299297 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7116 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.362993 see above + kinetic energy EKIN = 0.160081 + kin. lattice EKIN_LAT= 0.000000 (temperature 619.22 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.202912 eV + + + +--------------------------------------- Ionic step 593 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07556 4.13842 4.12196 0.00414 -0.00264 -0.00564 + in kB 417.90486 424.35048 422.66326 0.42411 -0.27075 -0.57832 + external pressure = 421.64 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.68 kB + total pressure = 433.32 kB + Total+kin. 441.023 435.098 423.829 -9.443 -1.473 -3.283 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.96518 0.55163 1.33322 0.807245 0.399767 -0.537340 + 0.78444 1.83590 0.03715 -0.807245 -0.399767 0.537340 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37653676 eV + + ML energy without entropy= -23.37653676 ML energy(sigma->0) = -23.37653676 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7128 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376537 see above + kinetic energy EKIN = 0.174032 + kin. lattice EKIN_LAT= 0.000000 (temperature 673.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.202505 eV + + + +--------------------------------------- Ionic step 594 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11119 4.12521 4.12236 0.00376 -0.00323 -0.00394 + in kB 421.55844 422.99642 422.70366 0.38587 -0.33148 -0.40418 + external pressure = 422.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.14 kB + total pressure = 434.56 kB + Total+kin. 446.843 433.023 423.810 -8.978 -1.332 -3.550 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.97307 0.54341 1.33399 0.595184 0.494209 -0.516377 + 0.77405 1.83573 0.03977 -0.595184 -0.494209 0.516377 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38674222 eV + + ML energy without entropy= -23.38674222 ML energy(sigma->0) = -23.38674222 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 7140 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.386742 see above + kinetic energy EKIN = 0.185040 + kin. lattice EKIN_LAT= 0.000000 (temperature 715.76 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201703 eV + + + +--------------------------------------- Ionic step 595 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13736 4.10991 4.12492 0.00282 -0.00373 -0.00227 + in kB 424.24196 421.42727 422.96632 0.28934 -0.38260 -0.23306 + external pressure = 422.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.19 kB + total pressure = 436.07 kB + Total+kin. 452.333 431.735 424.131 -10.214 -0.401 -4.715 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.98129 0.53508 1.33407 0.370808 0.594239 -0.485039 + 0.76301 1.83594 0.04257 -0.370808 -0.594239 0.485039 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39275570 eV + + ML energy without entropy= -23.39275570 ML energy(sigma->0) = -23.39275570 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7152 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392756 see above + kinetic energy EKIN = 0.193345 + kin. lattice EKIN_LAT= 0.000000 (temperature 747.89 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199411 eV + + + +--------------------------------------- Ionic step 596 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15196 4.09504 4.12885 0.00123 -0.00402 -0.00078 + in kB 425.73954 419.90230 423.36952 0.12628 -0.41218 -0.08048 + external pressure = 423.00 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.27 kB + total pressure = 436.27 kB + Total+kin. 455.481 428.532 424.807 -9.100 -0.417 -5.420 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.98944 0.52746 1.33408 0.140285 0.683352 -0.448854 + 0.75143 1.83594 0.04568 -0.140285 -0.683352 0.448854 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39437426 eV + + ML energy without entropy= -23.39437426 ML energy(sigma->0) = -23.39437426 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7164 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394374 see above + kinetic energy EKIN = 0.194044 + kin. lattice EKIN_LAT= 0.000000 (temperature 750.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.200330 eV + + + +--------------------------------------- Ionic step 597 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15417 4.08081 4.13446 -0.00089 -0.00406 0.00045 + in kB 425.96593 418.44369 423.94434 -0.09139 -0.41587 0.04604 + external pressure = 422.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.28 kB + total pressure = 436.06 kB + Total+kin. 455.465 426.829 425.894 -8.510 -0.467 -6.309 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.99782 0.51996 1.33386 -0.090288 0.764231 -0.403943 + 0.74009 1.83541 0.04930 0.090288 -0.764231 0.403943 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39146280 eV + + ML energy without entropy= -23.39146280 ML energy(sigma->0) = -23.39146280 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7176 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.391463 see above + kinetic energy EKIN = 0.190886 + kin. lattice EKIN_LAT= 0.000000 (temperature 738.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.200576 eV + + + +--------------------------------------- Ionic step 598 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14390 4.06892 4.14041 -0.00346 -0.00391 0.00141 + in kB 424.91314 417.22453 424.55455 -0.35519 -0.40103 0.14473 + external pressure = 422.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.84 kB + total pressure = 435.07 kB + Total+kin. 454.543 424.223 426.442 -6.992 -0.845 -6.021 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.00611 0.51316 1.33377 -0.320643 0.830834 -0.360929 + 0.72865 1.83439 0.05286 0.320643 -0.830834 0.360929 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38419398 eV + + ML energy without entropy= -23.38419398 ML energy(sigma->0) = -23.38419398 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7188 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384194 see above + kinetic energy EKIN = 0.185596 + kin. lattice EKIN_LAT= 0.000000 (temperature 717.91 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.198598 eV + + + +--------------------------------------- Ionic step 599 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12187 4.05801 4.14770 -0.00637 -0.00351 0.00202 + in kB 422.65350 416.10610 425.30199 -0.65315 -0.36002 0.20745 + external pressure = 421.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.55 kB + total pressure = 433.91 kB + Total+kin. 450.982 423.119 427.623 -6.284 -0.470 -7.136 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.01407 0.50643 1.33308 -0.544533 0.891775 -0.306965 + 0.71736 1.83301 0.05676 0.544533 -0.891775 0.306965 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37278872 eV + + ML energy without entropy= -23.37278872 ML energy(sigma->0) = -23.37278872 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7200 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.372789 see above + kinetic energy EKIN = 0.178674 + kin. lattice EKIN_LAT= 0.000000 (temperature 691.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194114 eV + + + +--------------------------------------- Ionic step 600 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08812 4.05198 4.15482 -0.00942 -0.00294 0.00234 + in kB 419.19280 415.48786 426.03251 -0.96615 -0.30182 0.23988 + external pressure = 420.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.92 kB + total pressure = 432.16 kB + Total+kin. 447.228 420.813 428.443 -3.653 -1.084 -7.192 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.02164 0.50083 1.33251 -0.764729 0.930566 -0.253356 + 0.70588 1.83089 0.06075 0.764729 -0.930566 0.253356 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35842230 eV + + ML energy without entropy= -23.35842230 ML energy(sigma->0) = -23.35842230 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7212 0 + IONSTEP: cpu time 0.0007: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358422 see above + kinetic energy EKIN = 0.167829 + kin. lattice EKIN_LAT= 0.000000 (temperature 649.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.190594 eV + + + +--------------------------------------- Ionic step 601 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04440 4.05113 4.16141 -0.01235 -0.00232 0.00240 + in kB 414.71021 415.39983 426.70858 -1.26686 -0.23768 0.24603 + external pressure = 418.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.07 kB + total pressure = 430.01 kB + Total+kin. 441.119 419.926 428.997 -0.994 -1.714 -6.749 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.02855 0.49618 1.33215 -0.975067 0.947974 -0.203166 + 0.69447 1.82791 0.06466 0.975067 -0.947974 0.203166 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34188570 eV + + ML energy without entropy= -23.34188570 ML energy(sigma->0) = -23.34188570 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0043: real time 0.0047 + + +--------------------------------------- Iteration 601( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2738816E-01 (-0.1647567E+02) + number of electron 16.0000012 magnetization + augmentation part 8.4620867 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.80745794 + -Hartree energ DENC = -151.55469961 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63879744 + PAW double counting = 2751.09982035 -2769.66322753 + entropy T*S EENTRO = 0.02580568 + eigenvalues EBANDS = 111.49833473 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.24170411 eV + + energy without entropy = -23.26750979 energy(sigma->0) = -23.25030600 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 601( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.9760637E-01 (-0.9760119E-01) + number of electron 16.0000012 magnetization + augmentation part 8.4620867 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.80745794 + -Hartree energ DENC = -151.55469961 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63879744 + PAW double counting = 2751.09982035 -2769.66322753 + entropy T*S EENTRO = 0.02579464 + eigenvalues EBANDS = 111.40073940 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33931048 eV + + energy without entropy = -23.36510512 energy(sigma->0) = -23.34790870 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 601( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0034 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9897836E-03 (-0.9897834E-03) + number of electron 16.0000012 magnetization + augmentation part 8.4620867 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.80745794 + -Hartree energ DENC = -151.55469961 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63879744 + PAW double counting = 2751.09982035 -2769.66322753 + entropy T*S EENTRO = 0.02579447 + eigenvalues EBANDS = 111.39974978 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34030027 eV + + energy without entropy = -23.36609474 energy(sigma->0) = -23.34889842 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 601( 4) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0043: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1763682E-04 (-0.1763773E-04) + number of electron 15.9999987 magnetization + augmentation part 8.4563922 magnetization + + Broyden mixing: + rms(total) = 0.37343E+00 rms(broyden)= 0.34479E+00 + rms(prec ) = 0.67680E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.80745794 + -Hartree energ DENC = -151.55469961 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63879744 + PAW double counting = 2751.09982035 -2769.66322753 + entropy T*S EENTRO = 0.02579447 + eigenvalues EBANDS = 111.39973215 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34031790 eV + + energy without entropy = -23.36611237 energy(sigma->0) = -23.34891606 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 601( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0014 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0071: real time 0.0073 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.7108895E-02 (-0.3333172E-02) + number of electron 15.9999987 magnetization + augmentation part 8.4648139 magnetization + + Broyden mixing: + rms(total) = 0.21213E+00 rms(broyden)= 0.21009E+00 + rms(prec ) = 0.44457E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0349 + 2.0349 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.80745794 + -Hartree energ DENC = -151.17726111 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58795439 + PAW double counting = 2755.20348112 -2773.67082991 + entropy T*S EENTRO = 0.02500720 + eigenvalues EBANDS = 110.98497446 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33320901 eV + + energy without entropy = -23.35821621 energy(sigma->0) = -23.34154474 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 601( 6) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0073: real time 0.0075 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1276980E+00 (-0.9883372E-01) + number of electron 15.9999987 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correction) = 7.45 kB + total pressure = 422.16 kB + Total+kin. 412.687 421.776 432.008 1.918 -3.012 -6.753 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.04550 0.48642 1.33070 -1.498036 0.909131 -0.025432 + 0.66507 1.81533 0.07849 1.498036 -0.909131 0.025432 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28887456 eV + + ML energy without entropy= -23.28887456 ML energy(sigma->0) = -23.28887456 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7260 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.288875 see above + kinetic energy EKIN = 0.101318 + kin. lattice EKIN_LAT= 0.000000 (temperature 391.91 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187557 eV + + + +--------------------------------------- Ionic step 605 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.83600 4.08145 4.18048 -0.01956 0.00034 -0.00081 + in kB 393.34143 418.50876 428.66394 -2.00614 0.03477 -0.08330 + external pressure = 413.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.49 kB + total pressure = 420.00 kB + Total+kin. 403.666 424.436 431.897 2.851 -3.355 -5.726 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.04916 0.48369 1.32960 -1.621524 0.873340 0.039529 + 0.65758 1.80963 0.08303 1.621524 -0.873340 -0.039529 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27407960 eV + + ML energy without entropy= -23.27407960 ML energy(sigma->0) = -23.27407960 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7272 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.274080 see above + kinetic energy EKIN = 0.086242 + kin. lattice EKIN_LAT= 0.000000 (temperature 333.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187838 eV + + + +--------------------------------------- Ionic step 606 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.79438 4.09386 4.18168 -0.01972 0.00078 -0.00223 + in kB 389.07296 419.78135 428.78659 -2.02177 0.08005 -0.22843 + external pressure = 412.55 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.38 kB + total pressure = 417.92 kB + Total+kin. 396.079 425.769 431.927 2.974 -3.708 -4.842 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.05156 0.48161 1.32879 -1.718739 0.826950 0.100804 + 0.65114 1.80363 0.08756 1.718739 -0.826950 -0.100804 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26228190 eV + + ML energy without entropy= -23.26228190 ML energy(sigma->0) = -23.26228190 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7284 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.262282 see above + kinetic energy EKIN = 0.072007 + kin. lattice EKIN_LAT= 0.000000 (temperature 278.53 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.190275 eV + + + +--------------------------------------- Ionic step 607 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76158 4.10617 4.18138 -0.01931 0.00112 -0.00374 + in kB 385.71015 421.04397 428.75619 -1.98044 0.11461 -0.38303 + external pressure = 411.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.53 kB + total pressure = 416.37 kB + Total+kin. 390.246 427.044 431.817 2.607 -3.788 -4.100 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.05277 0.47988 1.32811 -1.791011 0.775747 0.160057 + 0.64574 1.79751 0.09205 1.791011 -0.775747 -0.160057 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25353293 eV + + ML energy without entropy= -23.25353293 ML energy(sigma->0) = -23.25353293 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7296 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.253533 see above + kinetic energy EKIN = 0.064825 + kin. lattice EKIN_LAT= 0.000000 (temperature 250.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.188708 eV + + + +--------------------------------------- Ionic step 608 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.74024 4.11947 4.17924 -0.01816 0.00138 -0.00537 + in kB 383.52185 422.40763 428.53691 -1.86186 0.14163 -0.55048 + external pressure = 411.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.43 kB + total pressure = 415.92 kB + Total+kin. 386.181 429.507 432.064 2.431 -4.656 -3.586 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.05265 0.47863 1.32760 -1.836129 0.711845 0.221497 + 0.64151 1.79071 0.09690 1.836129 -0.711845 -0.221497 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24917342 eV + + ML energy without entropy= -23.24917342 ML energy(sigma->0) = -23.24917342 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7308 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.249173 see above + kinetic energy EKIN = 0.063284 + kin. lattice EKIN_LAT= 0.000000 (temperature 244.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.185890 eV + + + +--------------------------------------- Ionic step 609 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.73221 4.13171 4.17517 -0.01650 0.00159 -0.00704 + in kB 382.69856 423.66258 428.11931 -1.69234 0.16296 -0.72235 + external pressure = 411.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.32 kB + total pressure = 415.81 kB + Total+kin. 384.553 431.297 431.580 1.866 -4.723 -2.744 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.05100 0.47751 1.32683 -1.852608 0.643499 0.285026 + 0.63839 1.78362 0.10166 1.852608 -0.643499 -0.285026 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24910505 eV + + ML energy without entropy= -23.24910505 ML energy(sigma->0) = -23.24910505 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7320 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.249105 see above + kinetic energy EKIN = 0.060157 + kin. lattice EKIN_LAT= 0.000000 (temperature 232.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.188948 eV + + + +--------------------------------------- Ionic step 610 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.73851 4.14379 4.16958 -0.01421 0.00168 -0.00850 + in kB 383.34416 424.90122 427.54634 -1.45751 0.17246 -0.87111 + external pressure = 411.93 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.04 kB + total pressure = 415.97 kB + Total+kin. 384.924 432.519 430.472 0.187 -4.498 -1.601 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.04813 0.47752 1.32617 -1.839078 0.561750 0.343180 + 0.63684 1.77645 0.10606 1.839078 -0.561750 -0.343180 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25428349 eV + + ML energy without entropy= -23.25428349 ML energy(sigma->0) = -23.25428349 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7332 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.254283 see above + kinetic energy EKIN = 0.059409 + kin. lattice EKIN_LAT= 0.000000 (temperature 229.80 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194874 eV + + + +--------------------------------------- Ionic step 611 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.75733 4.15460 4.16310 -0.01152 0.00165 -0.00959 + in kB 385.27395 426.00969 426.88185 -1.18091 0.16886 -0.98314 + external pressure = 412.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.19 kB + total pressure = 416.91 kB + Total+kin. 387.860 433.957 428.919 -1.340 -3.845 -0.738 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.04397 0.47837 1.32547 -1.798510 0.469209 0.393460 + 0.63650 1.76919 0.10970 1.798510 -0.469209 -0.393460 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26382004 eV + + ML energy without entropy= -23.26382004 ML energy(sigma->0) = -23.26382004 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 611( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1377291E+00 (-0.3517510E+01) + number of electron 15.9999987 magnetization + augmentation part 8.4663205 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.15716811 + -Hartree energ DENC = -152.37970066 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62258143 + PAW double counting = 2755.82571043 -2774.30341768 + entropy T*S EENTRO = 0.01203744 + eigenvalues EBANDS = 110.65630061 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.20273375 eV + + energy without entropy = -23.21477120 energy(sigma->0) = -23.20674623 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 611( 2) --------------------------------------- + + + EDDAV: cpu time 0.0034: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0036: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.3270574E-01 (-0.3270431E-01) + number of electron 15.9999987 magnetization + augmentation part 8.4663205 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.15716811 + -Hartree energ DENC = -152.37970066 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62258143 + PAW double counting = 2755.82571043 -2774.30341768 + entropy T*S EENTRO = 0.01203664 + eigenvalues EBANDS = 110.62359568 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23543950 eV + + energy without entropy = -23.24747613 energy(sigma->0) = -23.23945171 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 611( 3) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0040: real time 0.0041 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.3714176E-03 (-0.3714163E-03) + number of electron 15.9999987 magnetization + augmentation part 8.4663205 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.15716811 + -Hartree energ DENC = -152.37970066 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62258143 + PAW double counting = 2755.82571043 -2774.30341768 + entropy T*S EENTRO = 0.01203659 + eigenvalues EBANDS = 110.62322430 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23581092 eV + + energy without entropy = -23.24784751 energy(sigma->0) = -23.23982311 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 611( 4) --------------------------------------- + + + EDDAV: cpu time 0.0025: real time 0.0028 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0035 + + eigenvalue-minimisations : 20 + total energy-change (2. order) :-0.5437739E-05 (-0.5437966E-05) + number of electron 15.9999997 magnetization + augmentation part 8.4554352 magnetization + + Broyden mixing: + rms(total) = 0.21224E+00 rms(broyden)= 0.19925E+00 + rms(prec ) = 0.34328E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.15716811 + -Hartree energ DENC = -152.37970066 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62258143 + PAW double counting = 2755.82571043 -2774.30341768 + entropy T*S EENTRO = 0.01203659 + eigenvalues EBANDS = 110.62321887 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23581635 eV + + energy without entropy = -23.24785295 energy(sigma->0) = -23.23982855 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 611( 5) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0069: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.3610788E-02 (-0.5489301E-02) + number of electron 15.9999996 magnetization + augmentation part 8.4593902 magnetization + + Broyden mixing: + rms(total) = 0.15564E+00 rms(broyden)= 0.15488E+00 + rms(prec ) = 0.42638E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9278 + 0.9278 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.15716811 + -Hartree energ DENC = -152.16693333 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60341233 + PAW double counting = 2754.30998106 -2772.80266516 + entropy T*S EENTRO = 0.01183128 + eigenvalues EBANDS = 110.44119201 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23942714 eV + + energy without entropy = -23.25125842 energy(sigma->0) = -23.24337090 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 611( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0068: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5210570E-02 (-0.2210338E-01) + number of electron 15.9999997 magnetization + augmentation part 8.4600588 magnetization + + Broyden mixing: + rms(total) = 0.17765E+00 rms(broyden)= 0.17694E+00 + rms(prec ) = 0.56454E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3196 + 2.4931 0.1461 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.15716811 + -Hartree energ DENC = -152.14497892 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60153681 + PAW double counting = 2753.66088356 -2772.16794760 + entropy T*S EENTRO = 0.01180564 + eigenvalues EBANDS = 110.43030813 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.24463771 eV + + energy without entropy = -23.25644336 energy(sigma->0) = -23.24857293 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 611( 7) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0034 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0076: real time 0.0095 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.8872895E-02 (-0.9053623E-02) + number of electron 15.9999997 magnetization + augmentation part 8.4605648 magnetization + + Broyden mixing: + rms(total) = 0.12936E-01 rms(broyden)= 0.10637E-01 + rms(prec ) = 0.27237E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2828 + 2.5012 1.2018 0.1453 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.15716811 + -Hartree energ DENC = -152.03342332 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59836553 + PAW double counting = 2749.84378221 -2768.43762802 + entropy T*S EENTRO = 0.01169660 + eigenvalues EBANDS = 110.41768753 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23576482 eV + + energy without entropy = -23.24746141 energy(sigma->0) = -23.23966368 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 611( 8) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0041: real time 0.0041 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 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427.72163 424.85993 -0.24173 0.05970 -1.00219 + external pressure = 416.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.58 kB + total pressure = 425.41 kB + Total+kin. 409.346 441.780 425.101 -6.316 -1.777 -0.115 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.02316 0.48217 1.32492 -1.500817 0.118611 0.480180 + 0.64293 1.74242 0.11641 1.500817 -0.118611 -0.480180 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 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------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93588 4.16856 4.13816 0.00009 -0.00003 -0.00879 + in kB 403.58296 427.44186 424.32418 0.00954 -0.00285 -0.90150 + external pressure = 418.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.23 kB + total pressure = 428.68 kB + Total+kin. 420.038 441.567 424.440 -8.391 -1.110 -0.821 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.01383 0.48317 1.32528 -1.341903 -0.005284 0.486580 + 0.64781 1.73271 0.11721 1.341903 0.005284 -0.486580 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33520527 eV + + ML energy without entropy= -23.33520527 ML energy(sigma->0) = -23.33520527 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7392 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.335205 see above + kinetic energy EKIN = 0.155877 + kin. lattice EKIN_LAT= 0.000000 (temperature 602.96 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.179328 eV + + + +--------------------------------------- Ionic step 616 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98821 4.16212 4.13528 0.00195 -0.00069 -0.00742 + in kB 408.94861 426.78140 424.02870 0.20044 -0.07101 -0.76073 + external pressure = 419.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.12 kB + total pressure = 431.04 kB + Total+kin. 427.796 441.063 424.268 -8.490 -0.220 -2.464 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 2.00382 0.48395 1.32654 -1.170023 -0.128214 0.475538 + 0.65300 1.72293 0.11742 1.170023 0.128214 -0.475538 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35409004 eV + + ML energy without entropy= -23.35409004 ML energy(sigma->0) = -23.35409004 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7404 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.354090 see above + kinetic energy EKIN = 0.171738 + kin. lattice EKIN_LAT= 0.000000 (temperature 664.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.182352 eV + + + +--------------------------------------- Ionic step 617 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03701 4.15237 4.13264 0.00318 -0.00138 -0.00603 + in kB 413.95279 425.78179 423.75845 0.32634 -0.14198 -0.61808 + external pressure = 421.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.38 kB + total pressure = 433.55 kB + Total+kin. 435.982 440.569 424.095 -8.893 -0.807 -2.439 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.99306 0.48443 1.32795 -0.981604 -0.250284 0.466027 + 0.65871 1.71296 0.11793 0.981604 0.250284 -0.466027 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37026402 eV + + ML energy without entropy= -23.37026402 ML energy(sigma->0) = -23.37026402 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7416 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370264 see above + kinetic energy EKIN = 0.188479 + kin. lattice EKIN_LAT= 0.000000 (temperature 729.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.181785 eV + + + +--------------------------------------- Ionic step 618 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07945 4.13946 4.13138 0.00377 -0.00208 -0.00458 + in kB 418.30419 424.45753 423.62933 0.38649 -0.21296 -0.46921 + external pressure = 422.13 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.40 kB + total pressure = 435.53 kB + Total+kin. 442.573 440.029 423.989 -9.577 -0.414 -2.870 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.98188 0.48475 1.32950 -0.781024 -0.373971 0.450811 + 0.66492 1.70272 0.11812 0.781024 0.373971 -0.450811 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38291870 eV + + ML energy without entropy= -23.38291870 ML energy(sigma->0) = -23.38291870 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7428 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382919 see above + kinetic energy EKIN = 0.205632 + kin. lattice EKIN_LAT= 0.000000 (temperature 795.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.177287 eV + + + +--------------------------------------- Ionic step 619 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11510 4.12427 4.13186 0.00354 -0.00266 -0.00305 + in kB 421.95958 422.90026 423.67841 0.36301 -0.27231 -0.31285 + external pressure = 422.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.76 kB + total pressure = 437.61 kB + Total+kin. 450.786 437.889 424.154 -10.014 0.355 -3.866 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.96985 0.48469 1.33124 -0.559576 -0.491005 0.425986 + 0.67195 1.69267 0.11768 0.559576 0.491005 -0.425986 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39233497 eV + + ML energy without entropy= -23.39233497 ML energy(sigma->0) = -23.39233497 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7440 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392335 see above + kinetic energy EKIN = 0.216475 + kin. lattice EKIN_LAT= 0.000000 (temperature 837.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.175860 eV + + + +--------------------------------------- Ionic step 620 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13982 4.10704 4.13370 0.00261 -0.00314 -0.00167 + in kB 424.49473 421.13333 423.86657 0.26727 -0.32184 -0.17150 + external pressure = 423.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.84 kB + total pressure = 438.01 kB + Total+kin. 454.248 435.261 424.508 -10.542 0.138 -4.191 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95769 0.48485 1.33330 -0.332976 -0.607080 0.398828 + 0.67922 1.68291 0.11740 0.332976 0.607080 -0.398828 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39652179 eV + + ML energy without entropy= -23.39652179 ML energy(sigma->0) = -23.39652179 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7452 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396522 see above + kinetic energy EKIN = 0.213801 + kin. lattice EKIN_LAT= 0.000000 (temperature 827.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.182720 eV + + + +--------------------------------------- Ionic step 621 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15270 4.08920 4.13683 0.00099 -0.00346 -0.00049 + in kB 425.81542 419.30401 424.18747 0.10128 -0.35465 -0.05018 + external pressure = 423.10 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.40 kB + total pressure = 437.50 kB + Total+kin. 455.274 432.308 424.915 -9.692 0.063 -4.337 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.94561 0.48470 1.33548 -0.106907 -0.714437 0.369271 + 0.68647 1.67355 0.11706 0.106907 0.714437 -0.369271 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39565911 eV + + ML energy without entropy= -23.39565911 ML energy(sigma->0) = -23.39565911 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7464 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.395659 see above + kinetic energy EKIN = 0.212254 + kin. lattice EKIN_LAT= 0.000000 (temperature 821.03 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.183405 eV + + + +--------------------------------------- Ionic step 622 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15351 4.07212 4.14119 -0.00132 -0.00357 0.00052 + in kB 425.89820 417.55260 424.63508 -0.13551 -0.36566 0.05287 + external pressure = 422.70 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.65 kB + total pressure = 437.34 kB + Total+kin. 456.989 429.682 425.357 -8.650 0.453 -4.612 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.93325 0.48385 1.33754 0.125712 -0.808963 0.335646 + 0.69400 1.66455 0.11626 -0.125712 0.808963 -0.335646 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39026705 eV + + ML energy without entropy= -23.39026705 ML energy(sigma->0) = -23.39026705 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7476 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390267 see above + kinetic energy EKIN = 0.210983 + kin. lattice EKIN_LAT= 0.000000 (temperature 816.11 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.179284 eV + + + +--------------------------------------- Ionic step 623 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14187 4.05546 4.14684 -0.00417 -0.00346 0.00127 + in kB 424.70455 415.84386 425.21396 -0.42788 -0.35446 0.13024 + external pressure = 421.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.21 kB + total pressure = 436.13 kB + Total+kin. 455.697 426.560 426.142 -7.837 0.759 -5.224 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.92072 0.48297 1.33977 0.355868 -0.896022 0.296073 + 0.70121 1.65610 0.11514 -0.355868 0.896022 -0.296073 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38011558 eV + + ML energy without entropy= -23.38011558 ML energy(sigma->0) = -23.38011558 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7488 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380116 see above + kinetic energy EKIN = 0.202912 + kin. lattice EKIN_LAT= 0.000000 (temperature 784.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.177203 eV + + + +--------------------------------------- Ionic step 624 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11792 4.04338 4.15330 -0.00735 -0.00303 0.00172 + in kB 422.24862 414.60578 425.87687 -0.75407 -0.31072 0.17596 + external pressure = 420.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.60 kB + total pressure = 434.51 kB + Total+kin. 452.084 424.141 427.294 -5.016 0.442 -6.320 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.90850 0.48079 1.34251 0.581247 -0.958697 0.246992 + 0.70840 1.64838 0.11370 -0.581247 0.958697 -0.246992 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36702404 eV + + ML energy without entropy= -23.36702404 ML energy(sigma->0) = -23.36702404 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7500 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.367024 see above + kinetic energy EKIN = 0.194973 + kin. lattice EKIN_LAT= 0.000000 (temperature 754.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.172051 eV + + + +--------------------------------------- Ionic step 625 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08304 4.03355 4.16014 -0.01076 -0.00241 0.00182 + in kB 418.67273 413.59799 426.57762 -1.10284 -0.24751 0.18666 + external pressure = 419.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.08 kB + total pressure = 432.70 kB + Total+kin. 447.107 422.497 428.492 -3.720 -0.026 -7.146 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.89641 0.47818 1.34582 0.798501 -1.010866 0.191797 + 0.71514 1.64109 0.11231 -0.798501 1.010866 -0.191797 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35044929 eV + + ML energy without entropy= -23.35044929 ML energy(sigma->0) = -23.35044929 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7512 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.350449 see above + kinetic energy EKIN = 0.178487 + kin. lattice EKIN_LAT= 0.000000 (temperature 690.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.171962 eV + + + +--------------------------------------- Ionic step 626 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04136 4.02835 4.16621 -0.01395 -0.00174 0.00164 + in kB 414.39831 413.06397 427.20024 -1.43022 -0.17825 0.16771 + external pressure = 418.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.40 kB + total pressure = 429.62 kB + Total+kin. 438.375 421.577 428.904 -0.964 -0.301 -6.223 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.88506 0.47454 1.34885 0.993974 -1.043332 0.138532 + 0.72088 1.63445 0.11078 -0.993974 1.043332 -0.138532 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33280003 eV + + ML energy without entropy= -23.33280003 ML energy(sigma->0) = -23.33280003 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 626( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2377717E-01 (-0.2119230E+02) + number of electron 15.9999997 magnetization + augmentation part 8.4603272 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.61338582 + -Hartree energ DENC = -151.80696544 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64958173 + PAW double counting = 2749.27469157 -2767.87308668 + entropy T*S EENTRO = 0.02559053 + eigenvalues EBANDS = 111.61096030 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.21169104 eV + + energy without entropy = -23.23728157 energy(sigma->0) = -23.22022121 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 626( 2) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1158730E+00 (-0.1158673E+00) + number of electron 15.9999997 magnetization + augmentation part 8.4603272 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.61338582 + -Hartree energ DENC = -151.80696544 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64958173 + PAW double counting = 2749.27469157 -2767.87308668 + entropy T*S EENTRO = 0.02543877 + eigenvalues EBANDS = 111.49523910 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32756400 eV + + energy without entropy = -23.35300277 energy(sigma->0) = -23.33604359 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 626( 3) --------------------------------------- + + + EDDAV: cpu time 0.0029: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9668142E-03 (-0.9668138E-03) + number of electron 15.9999997 magnetization + augmentation part 8.4603272 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.61338582 + -Hartree energ DENC = -151.80696544 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64958173 + PAW double counting = 2749.27469157 -2767.87308668 + entropy T*S EENTRO = 0.02543798 + eigenvalues EBANDS = 111.49427307 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32853081 eV + + energy without entropy = -23.35396879 energy(sigma->0) = -23.33701014 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 626( 4) --------------------------------------- + + + EDDAV: cpu time 0.0037: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0044: real time 0.0045 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1617125E-04 (-0.1617103E-04) + number of electron 15.9999990 magnetization + augmentation part 8.4527580 magnetization + + Broyden mixing: + rms(total) = 0.41205E+00 rms(broyden)= 0.38118E+00 + rms(prec ) = 0.74734E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.61338582 + -Hartree energ DENC = 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------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94536 4.03209 4.17572 -0.01917 -0.00038 0.00052 + in kB 404.55480 413.44812 428.17524 -1.96542 -0.03888 0.05363 + external pressure = 415.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.46 kB + total pressure = 423.85 kB + Total+kin. 420.242 421.426 429.883 1.501 -1.458 -5.107 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.86553 0.46473 1.35471 1.331172 -1.052686 0.032669 + 0.73118 1.62341 0.10754 -1.331172 1.052686 -0.032669 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29759537 eV + + ML energy without entropy= -23.29759537 ML energy(sigma->0) = -23.29759537 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 7548 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.297595 see above + kinetic energy EKIN = 0.113734 + kin. lattice EKIN_LAT= 0.000000 (temperature 439.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.183861 eV + + + +--------------------------------------- Ionic step 629 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89877 4.04002 4.17870 -0.02082 0.00025 -0.00041 + in kB 399.77764 414.26138 428.48134 -2.13455 0.02564 -0.04200 + external pressure = 414.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.18 kB + total pressure = 421.35 kB + Total+kin. 411.074 422.477 430.497 1.744 -2.057 -4.777 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.85795 0.45875 1.35811 1.464076 -1.032836 -0.022990 + 0.73550 1.61898 0.10612 -1.464076 1.032836 0.022990 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28259753 eV + + ML energy without entropy= -23.28259753 ML energy(sigma->0) = -23.28259753 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7560 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.282598 see above + kinetic energy EKIN = 0.100258 + kin. lattice EKIN_LAT= 0.000000 (temperature 387.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.182339 eV + + + +--------------------------------------- Ionic step 630 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.85322 4.05146 4.18057 -0.02185 0.00078 -0.00151 + in kB 395.10718 415.43393 428.67285 -2.24041 0.07963 -0.15520 + external pressure = 413.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.58 kB + total pressure = 419.65 kB + Total+kin. 404.336 423.824 430.784 2.613 -2.786 -4.510 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.85094 0.45220 1.36171 1.581781 -0.998230 -0.077499 + 0.73910 1.61529 0.10497 -1.581781 0.998230 0.077499 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26909773 eV + + ML energy without entropy= -23.26909773 ML energy(sigma->0) = -23.26909773 + + MLFF: cpu time 0.0032: real time 0.0039 + LOOP+: cpu time 0.0037: real time 0.0043 + RANDOM_SEED = 688344966 7572 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.269098 see above + kinetic energy EKIN = 0.090653 + kin. lattice EKIN_LAT= 0.000000 (temperature 350.66 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.178445 eV + + + +--------------------------------------- Ionic step 631 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.81142 4.06473 4.18141 -0.02228 0.00117 -0.00270 + in kB 390.82006 416.79499 428.75866 -2.28454 0.12010 -0.27712 + external pressure = 412.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.87 kB + total pressure = 418.00 kB + Total+kin. 398.099 425.489 430.399 3.256 -2.319 -3.725 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.84440 0.44525 1.36472 1.681557 -0.953846 -0.128161 + 0.74162 1.61209 0.10357 -1.681557 0.953846 0.128161 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25752382 eV + + ML energy without entropy= -23.25752382 ML energy(sigma->0) = -23.25752382 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7584 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.257524 see above + kinetic energy EKIN = 0.079868 + kin. lattice EKIN_LAT= 0.000000 (temperature 308.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.177656 eV + + + +--------------------------------------- Ionic step 632 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77776 4.07869 4.18104 -0.02207 0.00148 -0.00397 + in kB 387.36887 418.22616 428.72123 -2.26282 0.15136 -0.40752 + external pressure = 411.44 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.11 kB + total pressure = 416.55 kB + Total+kin. 391.992 427.277 430.389 2.892 -2.722 -3.173 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.83903 0.43798 1.36785 1.757091 -0.902389 -0.177654 + 0.74313 1.60923 0.10237 -1.757091 0.902389 0.177654 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24912080 eV + + ML energy without entropy= -23.24912080 ML energy(sigma->0) = -23.24912080 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7596 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.249121 see above + kinetic energy EKIN = 0.070419 + kin. lattice EKIN_LAT= 0.000000 (temperature 272.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.178702 eV + + + +--------------------------------------- Ionic step 633 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.75465 4.09671 4.17927 -0.02075 0.00166 -0.00526 + in kB 384.99886 420.07407 428.53936 -2.12742 0.17037 -0.53977 + external pressure = 411.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.66 kB + total pressure = 415.86 kB + Total+kin. 387.593 429.879 430.111 2.775 -3.282 -2.492 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.83486 0.42996 1.37093 1.806559 -0.825778 -0.225001 + 0.74343 1.60789 0.10132 -1.806559 0.825778 0.225001 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24609260 eV + + ML energy without entropy= -23.24609260 ML energy(sigma->0) = -23.24609260 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7608 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.246093 see above + kinetic energy EKIN = 0.066749 + kin. lattice EKIN_LAT= 0.000000 (temperature 258.20 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.179344 eV + + + +--------------------------------------- Ionic step 634 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.74288 4.11508 4.17637 -0.01869 0.00175 -0.00649 + in kB 383.79255 421.95753 428.24233 -1.91596 0.17894 -0.66571 + external pressure = 411.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.56 kB + total pressure = 415.89 kB + Total+kin. 385.119 432.771 429.773 1.810 -3.693 -1.921 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.83196 0.42145 1.37406 1.830866 -0.735969 -0.269518 + 0.74268 1.60725 0.10056 -1.830866 0.735969 0.269518 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24739222 eV + + ML energy without entropy= -23.24739222 ML energy(sigma->0) = -23.24739222 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7620 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.247392 see above + kinetic energy EKIN = 0.071753 + kin. lattice EKIN_LAT= 0.000000 (temperature 277.55 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.175639 eV + + + +--------------------------------------- Ionic step 635 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.74354 4.13341 4.17129 -0.01586 0.00180 -0.00793 + in kB 383.86040 423.83678 427.72133 -1.62647 0.18421 -0.81316 + external pressure = 411.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.37 kB + total pressure = 417.17 kB + Total+kin. 385.056 436.610 429.854 0.887 -4.777 -1.410 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.83012 0.41217 1.37765 1.828830 -0.629183 -0.324890 + 0.74052 1.60734 0.09935 -1.828830 0.629183 0.324890 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25292177 eV + + ML energy without entropy= -23.25292177 ML energy(sigma->0) = -23.25292177 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7632 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.252922 see above + kinetic energy EKIN = 0.082900 + kin. lattice EKIN_LAT= 0.000000 (temperature 320.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.170022 eV + + + +--------------------------------------- Ionic step 636 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.75352 4.14996 4.16501 -0.01258 0.00171 -0.00925 + in kB 384.88331 425.53399 427.07743 -1.29029 0.17570 -0.94822 + external pressure = 412.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.03 kB + total pressure = 418.53 kB + Total+kin. 386.520 440.091 428.969 -0.087 -4.787 -0.805 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.82909 0.40229 1.38094 1.806924 -0.509072 -0.378923 + 0.73736 1.60799 0.09797 -1.806924 0.509072 0.378923 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26114509 eV + + ML energy without entropy= -23.26114509 ML energy(sigma->0) = -23.26114509 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 636( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1319258E+00 (-0.3948457E+01) + number of electron 15.9999990 magnetization + augmentation part 8.4653570 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.09916599 + -Hartree energ DENC = -152.41441218 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62279422 + PAW double counting = 2754.67817190 -2773.16956900 + entropy T*S EENTRO = 0.01196901 + eigenvalues EBANDS = 110.65133242 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19795684 eV + + energy without entropy = -23.20992585 energy(sigma->0) = -23.20194651 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 636( 2) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.3319324E-01 (-0.3319171E-01) + number of electron 15.9999990 magnetization + augmentation part 8.4653570 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.09916599 + -Hartree energ DENC = -152.41441218 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62279422 + PAW double counting = 2754.67817190 -2773.16956900 + entropy T*S EENTRO = 0.01196769 + eigenvalues EBANDS = 110.61814051 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23115008 eV + + energy without entropy = -23.24311777 energy(sigma->0) = -23.23513931 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 636( 3) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0040: real time 0.0041 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.4250877E-03 (-0.4250865E-03) + number of electron 15.9999990 magnetization + augmentation part 8.4653570 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.09916599 + -Hartree energ DENC = -152.41441218 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62279422 + PAW double counting = 2754.67817190 -2773.16956900 + entropy T*S EENTRO = 0.01196763 + eigenvalues EBANDS = 110.61771548 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23157517 eV + + energy without entropy = -23.24354279 energy(sigma->0) = -23.23556437 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 636( 4) --------------------------------------- + + + EDDAV: cpu time 0.0025: real time 0.0028 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0035 + + eigenvalue-minimisations : 20 + total energy-change (2. order) :-0.7102465E-05 (-0.7102809E-05) + number of electron 16.0000016 magnetization + augmentation part 8.4551899 magnetization + + Broyden mixing: + rms(total) = 0.21877E+00 rms(broyden)= 0.20470E+00 + rms(prec ) = 0.35356E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.09916599 + -Hartree energ DENC = -152.41441218 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62279422 + PAW double counting = 2754.67817190 -2773.16956900 + entropy T*S EENTRO = 0.01196762 + eigenvalues EBANDS = 110.61770838 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23158227 eV + + energy without entropy = -23.24354989 energy(sigma->0) = -23.23557148 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 636( 5) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0077: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.2022348E-02 (-0.4040147E-02) + number of electron 16.0000016 magnetization + augmentation part 8.4594567 magnetization + + Broyden mixing: + rms(total) = 0.14848E+00 rms(broyden)= 0.14763E+00 + rms(prec ) = 0.37762E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1458 + 1.1458 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.09916599 + -Hartree energ DENC = -152.19835441 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60283116 + PAW double counting = 2753.54253909 -2772.04480956 + entropy T*S EENTRO = 0.01180594 + eigenvalues EBANDS = 110.43062639 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23360462 eV + + energy without entropy = -23.24541056 energy(sigma->0) = -23.23753993 + + 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+ Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.09916599 + -Hartree energ DENC = -152.17303308 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60073143 + PAW double counting = 2752.78542758 -2771.30556309 + entropy T*S EENTRO = 0.01177935 + eigenvalues EBANDS = 110.41292082 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.24598020 eV + + energy without entropy = -23.25775956 energy(sigma->0) = -23.24990665 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 636( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu 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EKIN = 0.123274 + kin. lattice EKIN_LAT= 0.000000 (temperature 476.84 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.154088 eV + + + +--------------------------------------- Ionic step 638 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.83549 4.17045 4.14670 -0.00482 0.00105 -0.01064 + in kB 393.28880 427.63536 425.19972 -0.49401 0.10785 -1.09090 + external pressure = 415.37 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.47 kB + total pressure = 424.85 kB + Total+kin. 402.693 444.937 426.917 -7.608 -5.220 1.803 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31617647 eV + + ML energy without entropy= -23.31617647 ML energy(sigma->0) = -23.31617647 + + MLFF: cpu time 0.0032: real time 0.0038 + LOOP+: cpu time 0.0037: real time 0.0043 + RANDOM_SEED = 688344966 7680 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.316176 see above + kinetic energy EKIN = 0.157070 + kin. lattice EKIN_LAT= 0.000000 (temperature 607.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.159106 eV + + + +--------------------------------------- Ionic step 640 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + 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1.61811 0.09435 -1.319436 -0.076953 0.569843 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33372726 eV + + ML energy without entropy= -23.33372726 ML energy(sigma->0) = -23.33372726 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 7692 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.333727 see above + kinetic energy EKIN = 0.164970 + kin. lattice EKIN_LAT= 0.000000 (temperature 638.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.168758 eV + + + +--------------------------------------- Ionic step 641 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99804 4.15872 4.12023 0.00324 -0.00150 -0.00896 + in kB 409.95616 426.43290 422.48530 0.33200 -0.15359 -0.91851 + external pressure = 419.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.81 kB + total pressure = 431.43 kB + Total+kin. 429.941 441.141 423.210 -12.151 -3.030 0.289 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.84872 0.35192 1.39564 1.139220 0.220808 -0.590858 + 0.69692 1.62091 0.09481 -1.139220 -0.220808 0.590858 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35042376 eV + + ML energy without entropy= -23.35042376 ML energy(sigma->0) = -23.35042376 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7704 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.350424 see above + kinetic energy EKIN = 0.183796 + kin. lattice EKIN_LAT= 0.000000 (temperature 710.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166627 eV + + + +--------------------------------------- Ionic step 642 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05018 4.14483 4.11570 0.00429 -0.00260 -0.00731 + in kB 415.30266 425.00831 422.02101 0.44038 -0.26622 -0.74933 + external pressure = 420.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.40 kB + total pressure = 434.18 kB + Total+kin. 440.667 439.292 422.582 -13.593 -2.149 -0.804 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.85582 0.34243 1.39726 0.932045 0.360632 -0.598206 + 0.68594 1.62338 0.09589 -0.932045 -0.360632 0.598206 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36534998 eV + + ML energy without entropy= -23.36534998 ML energy(sigma->0) = -23.36534998 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7716 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365350 see above + kinetic energy EKIN = 0.211488 + kin. lattice EKIN_LAT= 0.000000 (temperature 818.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153861 eV + + + +--------------------------------------- Ionic step 643 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09690 4.12680 4.11473 0.00441 -0.00366 -0.00524 + in kB 420.09299 423.15906 421.92175 0.45215 -0.37518 -0.53690 + external pressure = 421.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.62 kB + total pressure = 437.35 kB + Total+kin. 452.539 436.911 422.592 -15.511 -0.774 -3.101 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.86412 0.33313 1.39807 0.694701 0.498535 -0.585702 + 0.67370 1.62586 0.09785 -0.694701 -0.498535 0.585702 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37767942 eV + + ML energy without entropy= -23.37767942 ML energy(sigma->0) = -23.37767942 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7728 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377679 see above + kinetic energy EKIN = 0.234441 + kin. lattice EKIN_LAT= 0.000000 (temperature 906.85 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143238 eV + + + +--------------------------------------- Ionic step 644 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13190 4.10728 4.11709 0.00349 -0.00447 -0.00310 + in kB 423.68225 421.15788 422.16349 0.35770 -0.45832 -0.31743 + external pressure = 422.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.51 kB + total pressure = 438.84 kB + Total+kin. 459.855 433.236 423.442 -15.174 -0.236 -5.147 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.87356 0.32426 1.39846 0.440301 0.622053 -0.556836 + 0.66127 1.62755 0.10076 -0.440301 -0.622053 0.556836 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38562659 eV + + ML energy without entropy= -23.38562659 ML energy(sigma->0) = -23.38562659 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7740 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.385627 see above + kinetic energy EKIN = 0.245185 + kin. lattice EKIN_LAT= 0.000000 (temperature 948.41 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.140441 eV + + + +--------------------------------------- Ionic step 645 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15234 4.08600 4.12166 0.00166 -0.00508 -0.00113 + in kB 425.77780 418.97564 422.63201 0.17013 -0.52070 -0.11568 + external pressure = 422.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.04 kB + total pressure = 439.50 kB + Total+kin. 464.865 429.695 423.946 -15.784 0.515 -5.972 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.88337 0.31602 1.39835 0.174857 0.742294 -0.521066 + 0.64833 1.62962 0.10373 -0.174857 -0.742294 0.521066 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38724649 eV + + ML energy without entropy= -23.38724649 ML energy(sigma->0) = -23.38724649 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7752 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387246 see above + kinetic energy EKIN = 0.249802 + kin. lattice EKIN_LAT= 0.000000 (temperature 966.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.137445 eV + + + +--------------------------------------- Ionic step 646 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15631 4.06371 4.12940 -0.00103 -0.00530 0.00053 + in kB 426.18547 416.68987 423.42570 -0.10586 -0.54344 0.05461 + external pressure = 422.10 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.14 kB + total pressure = 439.24 kB + Total+kin. 466.030 426.308 425.391 -15.680 1.616 -8.095 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.89333 0.30825 1.39744 -0.093519 0.856863 -0.469048 + 0.63532 1.63173 0.10726 0.093519 -0.856863 0.469048 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38247101 eV + + ML energy without entropy= -23.38247101 ML energy(sigma->0) = -23.38247101 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7764 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382471 see above + kinetic energy EKIN = 0.246000 + kin. lattice EKIN_LAT= 0.000000 (temperature 951.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.136471 eV + + + +--------------------------------------- Ionic step 647 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14354 4.04333 4.13872 -0.00446 -0.00509 0.00175 + in kB 424.87574 414.60020 424.38162 -0.45741 -0.52231 0.17931 + external pressure = 421.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.52 kB + total pressure = 437.81 kB + Total+kin. 464.166 422.459 426.798 -13.452 1.732 -9.161 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.90306 0.30111 1.39605 -0.358895 0.954761 -0.408110 + 0.62228 1.63312 0.11105 0.358895 -0.954761 0.408110 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37186077 eV + + ML energy without entropy= -23.37186077 ML energy(sigma->0) = -23.37186077 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7776 0 + IONSTEP: cpu time 0.0004: real time 0.0018 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371861 see above + kinetic energy EKIN = 0.227842 + kin. lattice EKIN_LAT= 0.000000 (temperature 881.32 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.144019 eV + + + +--------------------------------------- Ionic step 648 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11602 4.02461 4.14826 -0.00836 -0.00463 0.00249 + in kB 422.05376 412.68119 425.35997 -0.85772 -0.47456 0.25564 + external pressure = 420.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.67 kB + total pressure = 434.70 kB + Total+kin. 457.403 419.011 427.676 -12.063 1.610 -8.462 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.91260 0.29468 1.39453 -0.610111 1.040726 -0.347188 + 0.61015 1.63429 0.11469 0.610111 -1.040726 0.347188 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35572956 eV + + ML energy without entropy= -23.35572956 ML energy(sigma->0) = -23.35572956 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0050 + RANDOM_SEED = 688344966 7788 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.355730 see above + kinetic energy EKIN = 0.209980 + kin. lattice EKIN_LAT= 0.000000 (temperature 812.23 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.145749 eV + + + +--------------------------------------- Ionic step 649 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07434 4.00856 4.15802 -0.01269 -0.00389 0.00280 + in kB 417.78019 411.03549 426.36094 -1.30101 -0.39862 0.28742 + external pressure = 418.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.07 kB + total pressure = 432.46 kB + Total+kin. 451.665 416.492 429.230 -10.469 1.111 -8.980 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.92196 0.28863 1.39314 -0.854116 1.112751 -0.281809 + 0.59828 1.63472 0.11886 0.854116 -1.112751 0.281809 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33495204 eV + + ML energy without entropy= -23.33495204 ML energy(sigma->0) = -23.33495204 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 649( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.5629885E-02 (-0.1706405E+02) + number of electron 16.0000016 magnetization + augmentation part 8.4600913 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.65951689 + -Hartree energ DENC = -151.59149562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63736732 + PAW double counting = 2749.07670277 -2767.67867711 + entropy T*S EENTRO = 0.02559539 + eigenvalues EBANDS = 111.43189769 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23720368 eV + + energy without entropy = -23.26279907 energy(sigma->0) = -23.24573548 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 649( 2) --------------------------------------- + + + EDDAV: cpu time 0.0034: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0036: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.9716202E-01 (-0.9715802E-01) + number of electron 16.0000016 magnetization + augmentation part 8.4600913 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.65951689 + -Hartree energ DENC = -151.59149562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63736732 + PAW double counting = 2749.07670277 -2767.67867711 + entropy T*S EENTRO = 0.02552453 + eigenvalues EBANDS = 111.33480652 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33436571 eV + + energy without entropy = -23.35989024 energy(sigma->0) = -23.34287388 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 649( 3) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0041 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.9744889E-03 (-0.9744863E-03) + number of electron 16.0000016 magnetization + augmentation part 8.4600913 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.65951689 + -Hartree energ DENC = -151.59149562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63736732 + PAW double counting = 2749.07670277 -2767.67867711 + entropy T*S EENTRO = 0.02552361 + eigenvalues EBANDS = 111.33383295 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33534019 eV + + energy without entropy = -23.36086381 energy(sigma->0) = -23.34384807 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 649( 4) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0040 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1794617E-04 (-0.1794553E-04) + number of electron 16.0000005 magnetization + augmentation part 8.4557520 magnetization + + Broyden mixing: + rms(total) = 0.39181E+00 rms(broyden)= 0.36422E+00 + rms(prec ) = 0.70075E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.65951689 + -Hartree energ DENC = -151.59149562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63736732 + PAW double counting = 2749.07670277 -2767.67867711 + entropy T*S EENTRO = 0.02552359 + eigenvalues EBANDS = 111.33381503 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33535814 eV + + energy without entropy = -23.36088173 energy(sigma->0) = -23.34386600 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 649( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0042: real 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EENTRO = 0.02556451 + eigenvalues EBANDS = 110.92599673 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32660424 eV + + energy without entropy = -23.35216875 energy(sigma->0) = -23.33512574 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 649( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1407431E+00 (-0.1127408E+00) + number of electron 16.0000005 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correction) = 7.64 kB + total pressure = 420.31 kB + Total+kin. 418.365 410.941 431.626 -2.395 -0.549 -7.469 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.94442 0.27861 1.38787 -1.456631 1.184503 -0.077652 + 0.56747 1.63168 0.13113 1.456631 -1.184503 0.077652 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26663151 eV + + ML energy without entropy= -23.26663151 ML energy(sigma->0) = -23.26663151 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7836 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.266632 see above + kinetic energy EKIN = 0.103003 + kin. lattice EKIN_LAT= 0.000000 (temperature 398.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.163628 eV + + + +--------------------------------------- Ionic step 653 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.84287 4.00335 4.18162 -0.02665 -0.00002 0.00003 + in kB 394.04517 410.50141 428.78025 -2.73244 -0.00162 0.00264 + external pressure = 411.11 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.55 kB + total pressure = 417.66 kB + Total+kin. 408.057 412.405 432.505 -0.567 -1.516 -7.115 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.94986 0.27676 1.38581 -1.605659 1.167659 -0.001319 + 0.55942 1.62862 0.13570 1.605659 -1.167659 0.001319 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24765696 eV + + ML energy without entropy= -23.24765696 ML energy(sigma->0) = -23.24765696 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7848 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.247657 see above + kinetic energy EKIN = 0.083757 + kin. lattice EKIN_LAT= 0.000000 (temperature 323.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.163900 eV + + + +--------------------------------------- Ionic step 654 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.79199 4.01614 4.18363 -0.02791 0.00078 -0.00151 + in kB 388.82865 411.81281 428.98644 -2.86217 0.08005 -0.15472 + external pressure = 409.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.03 kB + total pressure = 414.91 kB + Total+kin. 398.087 414.228 432.403 0.480 -2.190 -5.734 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95384 0.27573 1.38394 -1.724044 1.132614 0.070849 + 0.55260 1.62472 0.14012 1.724044 -1.132614 -0.070849 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23275464 eV + + ML energy without entropy= -23.23275464 ML energy(sigma->0) = -23.23275464 + + MLFF: cpu time 0.0032: real time 0.0037 + LOOP+: cpu time 0.0036: real time 0.0042 + RANDOM_SEED = 688344966 7860 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.232755 see above + kinetic energy EKIN = 0.068126 + kin. lattice EKIN_LAT= 0.000000 (temperature 263.52 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.164629 eV + + + +--------------------------------------- Ionic step 655 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.74818 4.03322 4.18374 -0.02816 0.00139 -0.00319 + in kB 384.33577 413.56419 428.99788 -2.88735 0.14249 -0.32695 + external pressure = 408.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.39 kB + total pressure = 413.36 kB + Total+kin. 390.385 417.733 431.958 1.122 -2.757 -4.554 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95693 0.27499 1.38196 -1.818716 1.079723 0.139243 + 0.54701 1.61947 0.14412 1.818716 -1.079723 -0.139243 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.22173485 eV + + ML energy without entropy= -23.22173485 ML energy(sigma->0) = -23.22173485 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 7872 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.221735 see above + kinetic energy EKIN = 0.055646 + kin. lattice EKIN_LAT= 0.000000 (temperature 215.25 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166089 eV + + + +--------------------------------------- Ionic step 656 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.71798 4.05241 4.18220 -0.02734 0.00179 -0.00478 + in kB 381.23941 415.53127 428.83993 -2.80309 0.18327 -0.49037 + external pressure = 408.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.36 kB + total pressure = 411.89 kB + Total+kin. 384.089 420.494 431.097 0.703 -2.860 -3.022 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95849 0.27495 1.38036 -1.880604 1.013559 0.198158 + 0.54291 1.61369 0.14768 1.880604 -1.013559 -0.198158 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21642248 eV + + ML energy without entropy= -23.21642248 ML energy(sigma->0) = -23.21642248 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7884 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.216422 see above + kinetic energy EKIN = 0.046542 + kin. lattice EKIN_LAT= 0.000000 (temperature 180.03 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.169881 eV + + + +--------------------------------------- Ionic step 657 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.70061 4.07483 4.17901 -0.02537 0.00205 -0.00638 + in kB 379.45827 417.83011 428.51338 -2.60176 0.21020 -0.65447 + external pressure = 408.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.14 kB + total pressure = 411.74 kB + Total+kin. 380.604 424.116 430.510 0.072 -3.199 -2.069 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95879 0.27622 1.37870 -1.914960 0.926547 0.254624 + 0.54015 1.60730 0.15095 1.914960 -0.926547 -0.254624 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21691270 eV + + ML energy without entropy= -23.21691270 ML energy(sigma->0) = -23.21691270 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7896 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.216913 see above + kinetic energy EKIN = 0.046245 + kin. lattice EKIN_LAT= 0.000000 (temperature 178.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.170667 eV + + + +--------------------------------------- Ionic step 658 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.69798 4.09778 4.17455 -0.02250 0.00217 -0.00781 + in kB 379.18812 420.18320 428.05561 -2.30664 0.22271 -0.80065 + external pressure = 409.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.33 kB + total pressure = 412.47 kB + Total+kin. 380.078 427.632 429.694 -1.028 -3.260 -1.320 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95720 0.27862 1.37734 -1.919677 0.823999 0.305115 + 0.53829 1.60063 0.15398 1.919677 -0.823999 -0.305115 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.22309211 eV + + ML energy without entropy= -23.22309211 ML energy(sigma->0) = -23.22309211 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7908 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.223092 see above + kinetic energy EKIN = 0.053409 + kin. lattice EKIN_LAT= 0.000000 (temperature 206.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.169683 eV + + + +--------------------------------------- Ionic step 659 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.71187 4.11969 4.16863 -0.01884 0.00219 -0.00903 + in kB 380.61281 422.43049 427.44898 -1.93184 0.22407 -0.92610 + external pressure = 410.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.12 kB + total pressure = 414.29 kB + Total+kin. 381.962 431.866 429.033 -3.093 -3.630 -0.559 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.95419 0.28164 1.37634 -1.891118 0.706413 0.352797 + 0.53811 1.59326 0.15709 1.891118 -0.706413 -0.352797 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23510554 eV + + ML energy without entropy= -23.23510554 ML energy(sigma->0) = -23.23510554 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 659( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1664712E+00 (-0.3017517E+01) + number of electron 16.0000005 magnetization + augmentation part 8.4656057 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.57614322 + -Hartree energ DENC = -152.70873006 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62335330 + PAW double counting = 2754.96612340 -2773.45419324 + entropy T*S EENTRO = 0.01171760 + eigenvalues EBANDS = 110.45096040 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.16598905 eV + + energy without entropy = -23.17770665 energy(sigma->0) = -23.16989492 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 659( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.3092980E-01 (-0.3092884E-01) + number of electron 16.0000005 magnetization + augmentation part 8.4656057 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.57614322 + -Hartree energ DENC = -152.70873006 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62335330 + PAW double counting = 2754.96612340 -2773.45419324 + entropy T*S EENTRO = 0.01171611 + eigenvalues EBANDS = 110.42003210 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19691885 eV + + energy without entropy = -23.20863496 energy(sigma->0) = -23.20082422 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 659( 3) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0040: real time 0.0042 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.3328805E-03 (-0.3328798E-03) + number of electron 16.0000005 magnetization + augmentation part 8.4656057 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.57614322 + -Hartree energ DENC = -152.70873006 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62335330 + PAW double counting = 2754.96612340 -2773.45419324 + entropy T*S EENTRO = 0.01171610 + eigenvalues EBANDS = 110.41969923 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19725173 eV + + energy without entropy = -23.20896783 energy(sigma->0) = -23.20115710 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 659( 4) --------------------------------------- + + + EDDAV: cpu time 0.0024: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0036 + + eigenvalue-minimisations : 20 + total energy-change (2. order) :-0.4747345E-05 (-0.4746582E-05) + number of electron 15.9999993 magnetization + augmentation part 8.4533625 magnetization + + Broyden mixing: + rms(total) = 0.22408E+00 rms(broyden)= 0.21373E+00 + rms(prec ) = 0.34345E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.57614322 + -Hartree energ DENC = -152.70873006 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62335330 + PAW double counting = 2754.96612340 -2773.45419324 + entropy T*S EENTRO = 0.01171610 + eigenvalues EBANDS = 110.41969448 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19725648 eV + + energy without entropy = -23.20897257 energy(sigma->0) = -23.20116184 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 659( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0013 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0073: real time 0.0075 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.1397161E-02 (-0.1930464E-02) + number of electron 15.9999993 magnetization + augmentation part 8.4573135 magnetization + + Broyden mixing: + rms(total) = 0.14073E+00 rms(broyden)= 0.14005E+00 + rms(prec ) = 0.29460E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6441 + 1.6441 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.57614322 + -Hartree energ DENC = -152.49825650 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60469131 + PAW double counting = 2752.91099425 -2771.42820524 + entropy T*S EENTRO = 0.01167147 + eigenvalues EBANDS = 110.25846583 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19585932 eV + + energy without entropy = -23.20753079 energy(sigma->0) = -23.19974981 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 659( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0077: real time 0.0079 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2297372E-01 (-0.2689038E-01) + number of electron 15.9999993 magnetization + augmentation part 8.4585443 magnetization + + Broyden mixing: + rms(total) = 0.23171E+00 rms(broyden)= 0.23102E+00 + rms(prec ) = 0.80817E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3174 + 2.4879 0.1469 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.57614322 + -Hartree energ DENC = -152.45649042 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60163769 + PAW double counting = 2751.41546627 -2769.96543775 + entropy T*S EENTRO = 0.01165991 + eigenvalues EBANDS = 110.22955171 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.21883304 eV + + energy without entropy = -23.23049295 energy(sigma->0) = -23.22271968 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 659( 7) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0032: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0068: real time 0.0072 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.2322617E-01 (-0.1843417E-01) + number of electron 15.9999993 magnetization + augmentation part 8.4583483 magnetization + + Broyden mixing: + rms(total) = 0.16159E-01 rms(broyden)= 0.11113E-01 + rms(prec ) = 0.30455E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2576 + 2.4981 1.1294 0.1453 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.57614322 + -Hartree energ DENC = -152.36433166 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59869890 + PAW double counting = 2747.75364988 -2766.39240483 + entropy T*S EENTRO = 0.01163553 + eigenvalues EBANDS = 110.25236576 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19560687 eV + + energy without entropy = -23.20724240 energy(sigma->0) = -23.19948538 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 659( 8) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 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+ nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.122688 eV + + maximum distance moved by ions : 0.35E-02 + + + +--------------------------------------- Ionic step 660 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.74821 4.13882 4.16084 -0.01448 0.00208 -0.00989 + in kB 384.33874 424.39182 426.65026 -1.48465 0.21376 -1.01382 + external pressure = 411.79 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.05 kB + total pressure = 417.84 kB + Total+kin. 389.254 435.882 428.387 -6.816 -4.018 0.290 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 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688344966 7932 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.254697 see above + kinetic energy EKIN = 0.098001 + kin. lattice EKIN_LAT= 0.000000 (temperature 379.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156696 eV + + + +--------------------------------------- Ionic step 661 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.79482 4.15325 4.15178 -0.01014 0.00184 -0.01046 + in kB 389.11834 425.87120 425.72112 -1.03969 0.18911 -1.07211 + external pressure = 413.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.44 kB + total pressure = 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-------------------------------------------------------------------------------------- + Total: 3.84653 4.16278 4.14259 -0.00599 0.00137 -0.01058 + in kB 394.42082 426.84834 424.77844 -0.61430 0.14070 -1.08448 + external pressure = 415.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.97 kB + total pressure = 424.32 kB + Total+kin. 405.846 441.243 425.874 -10.569 -3.735 1.110 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.93380 0.29440 1.37435 -1.583415 0.278767 0.483934 + 0.54627 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--------------------------------------------------- + total energy ETOTAL = -23.156865 eV + + + +--------------------------------------- Ionic step 663 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90484 4.16570 4.13411 -0.00244 0.00071 -0.01005 + in kB 400.40013 427.14818 423.90848 -0.25069 0.07247 -1.03038 + external pressure = 417.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.51 kB + total pressure = 427.67 kB + Total+kin. 417.308 441.060 424.630 -12.431 -2.805 0.600 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.92413 0.29888 1.37424 -1.425786 0.127940 0.512157 + 0.55078 1.55991 0.16838 1.425786 -0.127940 -0.512157 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32147228 eV + + ML energy without entropy= -23.32147228 ML energy(sigma->0) = -23.32147228 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7968 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.321472 see above + kinetic energy EKIN = 0.171047 + kin. lattice EKIN_LAT= 0.000000 (temperature 661.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.150425 eV + + + +--------------------------------------- Ionic step 664 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96436 4.16273 4.12598 0.00057 -0.00021 -0.00911 + in kB 406.50262 426.84311 423.07550 0.05893 -0.02194 -0.93444 + external pressure = 418.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.95 kB + total pressure = 431.75 kB + Total+kin. 428.790 442.713 423.758 -15.022 -2.816 0.489 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.91300 0.30382 1.37437 -1.242356 -0.034924 0.536913 + 0.55593 1.55082 0.17052 1.242356 0.034924 -0.536913 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34277805 eV + + ML energy without entropy= -23.34277805 ML energy(sigma->0) = -23.34277805 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 7980 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342778 see above + kinetic energy EKIN = 0.198791 + kin. lattice EKIN_LAT= 0.000000 (temperature 768.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143987 eV + + + +--------------------------------------- Ionic step 665 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02055 4.15353 4.11990 0.00269 -0.00130 -0.00771 + in kB 412.26462 425.90059 422.45205 0.27540 -0.13340 -0.79051 + external pressure = 420.21 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.28 kB + total pressure = 434.49 kB + Total+kin. 439.009 441.616 422.833 -16.126 -1.826 -0.407 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.90088 0.30860 1.37488 -1.038124 -0.197094 0.549870 + 0.56170 1.54170 0.17204 1.038124 0.197094 -0.549870 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36102150 eV + + ML energy without entropy= -23.36102150 ML energy(sigma->0) = -23.36102150 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 7992 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.361022 see above + kinetic energy EKIN = 0.218472 + kin. lattice EKIN_LAT= 0.000000 (temperature 845.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142550 eV + + + +--------------------------------------- Ionic step 666 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07145 4.13900 4.11642 0.00372 -0.00243 -0.00591 + in kB 417.48409 424.41065 422.09521 0.38150 -0.24903 -0.60579 + external pressure = 421.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.66 kB + total pressure = 436.99 kB + Total+kin. 449.445 439.045 422.490 -17.213 -0.891 -1.825 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.88797 0.31296 1.37610 -0.808722 -0.352597 0.549213 + 0.56868 1.53278 0.17312 0.808722 0.352597 -0.549213 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37582143 eV + + ML energy without entropy= -23.37582143 ML energy(sigma->0) = -23.37582143 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8004 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375821 see above + kinetic energy EKIN = 0.235106 + kin. lattice EKIN_LAT= 0.000000 (temperature 909.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.140716 eV + + + +--------------------------------------- Ionic step 667 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11218 4.12040 4.11545 0.00367 -0.00351 -0.00396 + in kB 421.66049 422.50315 421.99558 0.37679 -0.36017 -0.40657 + external pressure = 422.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.51 kB + total pressure = 438.57 kB + Total+kin. 457.432 435.908 422.358 -17.799 -0.149 -2.693 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.87448 0.31719 1.37756 -0.562631 -0.501953 0.539324 + 0.57636 1.52427 0.17368 0.562631 0.501953 -0.539324 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38538646 eV + + ML energy without entropy= -23.38538646 ML energy(sigma->0) = -23.38538646 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8016 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.385386 see above + kinetic energy EKIN = 0.243808 + kin. lattice EKIN_LAT= 0.000000 (temperature 943.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141578 eV + + + +--------------------------------------- Ionic step 668 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13918 4.09821 4.11819 0.00264 -0.00441 -0.00205 + in kB 424.42883 420.22781 422.27698 0.27071 -0.45206 -0.21048 + external pressure = 422.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.85 kB + total pressure = 439.16 kB + Total+kin. 461.326 433.018 423.146 -17.692 0.913 -5.033 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.86065 0.32141 1.37998 -0.312572 -0.648062 0.512718 + 0.58394 1.51600 0.17380 0.312572 0.648062 -0.512718 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38878124 eV + + ML energy without entropy= -23.38878124 ML energy(sigma->0) = -23.38878124 + + MLFF: cpu time 0.0032: real time 0.0037 + LOOP+: cpu time 0.0036: real time 0.0042 + RANDOM_SEED = 688344966 8028 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388781 see above + kinetic energy EKIN = 0.245266 + kin. lattice EKIN_LAT= 0.000000 (temperature 948.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143515 eV + + + +--------------------------------------- Ionic step 669 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15205 4.07303 4.12288 0.00062 -0.00512 -0.00036 + in kB 425.74854 417.64594 422.75693 0.06348 -0.52520 -0.03713 + external pressure = 422.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.69 kB + total pressure = 438.74 kB + Total+kin. 462.829 429.537 423.866 -18.088 1.053 -5.350 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.84696 0.32586 1.38270 -0.059823 -0.790286 0.482900 + 0.59185 1.50823 0.17400 0.059823 0.790286 -0.482900 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38527691 eV + + ML energy without entropy= -23.38527691 ML energy(sigma->0) = -23.38527691 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 8040 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.385277 see above + kinetic energy EKIN = 0.239109 + kin. lattice EKIN_LAT= 0.000000 (temperature 924.91 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.146168 eV + + + +--------------------------------------- Ionic step 670 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15047 4.04661 4.12948 -0.00228 -0.00554 0.00103 + in kB 425.58653 414.93668 423.43439 -0.23387 -0.56769 0.10549 + external pressure = 421.32 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.02 kB + total pressure = 437.34 kB + Total+kin. 461.592 425.260 425.172 -16.634 1.067 -6.328 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.83332 0.32996 1.38610 0.187577 -0.921555 0.447329 + 0.59937 1.50097 0.17439 -0.187577 0.921555 -0.447329 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37559355 eV + + ML energy without entropy= -23.37559355 ML energy(sigma->0) = -23.37559355 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8052 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375594 see above + kinetic energy EKIN = 0.232207 + kin. lattice EKIN_LAT= 0.000000 (temperature 898.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143387 eV + + + +--------------------------------------- Ionic step 671 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13426 4.02006 4.13704 -0.00607 -0.00571 0.00217 + in kB 423.92443 412.21445 424.20889 -0.62283 -0.58512 0.22235 + external pressure = 420.12 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.74 kB + total pressure = 435.86 kB + Total+kin. 460.906 421.080 425.588 -15.839 0.907 -5.840 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.81958 0.33355 1.38915 0.438029 -1.040806 0.412479 + 0.60715 1.49412 0.17452 -0.438029 1.040806 -0.412479 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35987521 eV + + ML energy without entropy= -23.35987521 ML energy(sigma->0) = -23.35987521 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8064 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.359875 see above + kinetic energy EKIN = 0.219482 + kin. lattice EKIN_LAT= 0.000000 (temperature 848.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.140393 eV + + + +--------------------------------------- Ionic step 672 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10542 3.99344 4.14585 -0.01043 -0.00555 0.00293 + in kB 420.96729 409.48460 425.11232 -1.06966 -0.56941 0.30067 + external pressure = 418.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.30 kB + total pressure = 432.82 kB + Total+kin. 454.658 417.088 426.712 -14.204 1.258 -6.430 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.80621 0.33688 1.39243 0.672851 -1.149816 0.370761 + 0.61409 1.48778 0.17430 -0.672851 1.149816 -0.370761 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33936835 eV + + ML energy without entropy= -23.33936835 ML energy(sigma->0) = -23.33936835 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 672( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.4986689E-01 (-0.1717076E+02) + number of electron 15.9999993 magnetization + augmentation part 8.4581484 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.79300619 + -Hartree energ DENC = -151.44534994 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63316457 + PAW double counting = 2747.15546925 -2765.79601457 + entropy T*S EENTRO = 0.02538680 + eigenvalues EBANDS = 111.45451311 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.24491418 eV + + energy without entropy = -23.27030098 energy(sigma->0) = -23.25337645 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 672( 2) --------------------------------------- + + + EDDAV: cpu time 0.0034: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0036: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.9851135E-01 (-0.9850616E-01) + number of electron 15.9999993 magnetization + augmentation part 8.4581484 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.79300619 + -Hartree energ DENC = -151.44534994 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63316457 + PAW double counting = 2747.15546925 -2765.79601457 + entropy T*S EENTRO = 0.02537575 + eigenvalues EBANDS = 111.35601281 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34342553 eV + + energy without entropy = -23.36880128 energy(sigma->0) = -23.35188412 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 672( 3) --------------------------------------- + + + EDDAV: cpu time 0.0037: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0041 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.9735220E-03 (-0.9735195E-03) + number of electron 15.9999993 magnetization + augmentation part 8.4581484 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.79300619 + -Hartree energ DENC = -151.44534994 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63316457 + PAW double counting = 2747.15546925 -2765.79601457 + entropy T*S EENTRO = 0.02537445 + eigenvalues EBANDS = 111.35504059 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34439906 eV + + energy without entropy = -23.36977351 energy(sigma->0) = -23.35285721 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 672( 4) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0038 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1764798E-04 (-0.1764722E-04) + number of electron 15.9999989 magnetization + augmentation part 8.4571664 magnetization + + Broyden mixing: + rms(total) = 0.40287E+00 rms(broyden)= 0.37624E+00 + rms(prec ) = 0.70898E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.79300619 + -Hartree energ DENC = -151.44534994 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63316457 + PAW double counting = 2747.15546925 -2765.79601457 + entropy T*S EENTRO = 0.02537442 + eigenvalues EBANDS = 111.35502297 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34441670 eV + + energy without entropy = -23.36979113 energy(sigma->0) = -23.35287485 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 672( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0041: real time 0.0041 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0077: real time 0.0081 + + eigenvalue-minimisations : 50 + total energy-change (2. order) : 0.1022962E-01 (-0.2162318E-02) + number of electron 15.9999989 magnetization + augmentation part 8.4647566 magnetization + + Broyden mixing: + rms(total) = 0.22842E+00 rms(broyden)= 0.22653E+00 + rms(prec ) = 0.45544E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1528 + 2.1528 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.79300619 + -Hartree energ DENC = -151.12224839 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58398570 + PAW double counting = 2752.52785485 -2771.04985580 + entropy T*S EENTRO = 0.02568542 + eigenvalues EBANDS = 110.97247455 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33418708 eV + + energy without entropy = -23.35987251 energy(sigma->0) = -23.34274889 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 672( 6) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0068 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1332372E+00 (-0.1015272E+00) + number of electron 15.9999990 magnetization + augmentation part 8.4710320 magnetization + + Broyden mixing: + rms(total) = 0.48096E+00 rms(broyden)= 0.47968E+00 + rms(prec ) = 0.17872E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2862 + 2.4196 0.1528 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.79300619 + -Hartree energ DENC = -151.07654400 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58593713 + PAW double counting = 2754.17589468 -2772.66805379 + entropy T*S EENTRO = 0.02477526 + eigenvalues EBANDS = 110.76264986 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.46742426 eV + + energy without entropy = -23.49219953 energy(sigma->0) = -23.47568268 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average eigenvalue GAMMA= 1.1945 + 2.4762 0.9606 0.1469 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.79300619 + -Hartree energ DENC = -151.09075185 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59654396 + PAW double counting = 2755.46899607 -2773.96141837 + entropy T*S EENTRO = 0.02435779 + eigenvalues EBANDS = 110.89090395 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34345187 eV + + energy without entropy = -23.36780966 energy(sigma->0) = -23.35157113 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 672( 8) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 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1.47206 0.16949 -1.391469 1.359000 -0.127787 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25434375 eV + + ML energy without entropy= -23.25434375 ML energy(sigma->0) = -23.25434375 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8124 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.254344 see above + kinetic energy EKIN = 0.089049 + kin. lattice EKIN_LAT= 0.000000 (temperature 344.45 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.165295 eV + + + +--------------------------------------- Ionic step 677 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87747 3.93976 4.18264 -0.02963 -0.00098 0.00118 + in kB 397.59306 403.98018 428.88541 -3.03868 -0.10081 0.12053 + external pressure = 410.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.44 kB + total pressure = 415.59 kB + Total+kin. 410.688 404.809 431.272 -2.164 -0.419 -5.465 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.75367 0.33924 1.41209 1.524679 -1.361851 0.067312 + 0.63716 1.47014 0.16796 -1.524679 1.361851 -0.067312 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23652266 eV + + ML energy without entropy= -23.23652266 ML energy(sigma->0) = -23.23652266 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8136 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.236523 see above + kinetic energy EKIN = 0.070688 + kin. lattice EKIN_LAT= 0.000000 (temperature 273.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.165834 eV + + + +--------------------------------------- Ionic step 678 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.83307 3.94935 4.18538 -0.03141 -0.00004 0.00006 + in kB 393.04084 404.96341 429.16628 -3.22077 -0.00437 0.00604 + external pressure = 409.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.36 kB + total pressure = 413.41 kB + Total+kin. 402.251 406.072 431.919 -0.617 -1.352 -5.016 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.74616 0.33664 1.41609 1.633425 -1.339393 0.003106 + 0.63954 1.46930 0.16636 -1.633425 1.339393 -0.003106 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.22348295 eV + + ML energy without entropy= -23.22348295 ML energy(sigma->0) = -23.22348295 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8148 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.223483 see above + kinetic energy EKIN = 0.054914 + kin. lattice EKIN_LAT= 0.000000 (temperature 212.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.168569 eV + + + +--------------------------------------- Ionic step 679 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.79810 3.96513 4.18619 -0.03199 0.00076 -0.00120 + in kB 389.45510 406.58157 429.24904 -3.28003 0.07773 -0.12317 + external pressure = 408.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.28 kB + total pressure = 411.71 kB + Total+kin. 394.987 408.328 431.822 -0.208 -1.921 -3.830 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.74019 0.33322 1.41993 1.713175 -1.296921 -0.059312 + 0.64082 1.46951 0.16475 -1.713175 1.296921 0.059312 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21597735 eV + + ML energy without entropy= -23.21597735 ML energy(sigma->0) = -23.21597735 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8160 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.215977 see above + kinetic energy EKIN = 0.044484 + kin. lattice EKIN_LAT= 0.000000 (temperature 172.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.171493 eV + + + +--------------------------------------- Ionic step 680 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.77552 3.98450 4.18523 -0.03146 0.00141 -0.00251 + in kB 387.13964 408.56796 429.15047 -3.22552 0.14410 -0.25722 + external pressure = 408.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.93 kB + total pressure = 411.22 kB + Total+kin. 390.571 411.462 431.616 -0.147 -2.484 -2.942 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.73540 0.32884 1.42380 1.762179 -1.240299 -0.118100 + 0.64044 1.47010 0.16348 -1.762179 1.240299 0.118100 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21416473 eV + + ML energy without entropy= -23.21416473 ML energy(sigma->0) = -23.21416473 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8172 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.214165 see above + kinetic energy EKIN = 0.044990 + kin. lattice EKIN_LAT= 0.000000 (temperature 174.03 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.169174 eV + + + +--------------------------------------- Ionic step 681 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76230 4.00889 4.18259 -0.02986 0.00194 -0.00391 + in kB 385.78410 411.06896 428.88033 -3.06173 0.19934 -0.40117 + external pressure = 408.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.32 kB + total pressure = 411.90 kB + Total+kin. 388.494 415.639 431.561 -0.284 -3.299 -2.578 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.73143 0.32351 1.42792 1.789725 -1.162901 -0.177359 + 0.63886 1.47165 0.16243 -1.789725 1.162901 0.177359 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21742209 eV + + ML energy without entropy= -23.21742209 ML energy(sigma->0) = -23.21742209 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8184 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.217422 see above + kinetic energy EKIN = 0.051954 + kin. lattice EKIN_LAT= 0.000000 (temperature 200.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.165468 eV + + + +--------------------------------------- Ionic step 682 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.76216 4.03639 4.17819 -0.02719 0.00236 -0.00531 + in kB 385.76950 413.88924 428.42925 -2.78769 0.24172 -0.54449 + external pressure = 409.36 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.92 kB + total pressure = 413.28 kB + Total+kin. 387.855 420.697 431.283 -1.347 -4.097 -1.859 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.72892 0.31713 1.43225 1.788904 -1.066016 -0.235383 + 0.63607 1.47391 0.16171 -1.788904 1.066016 0.235383 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.22651374 eV + + ML energy without entropy= -23.22651374 ML energy(sigma->0) = -23.22651374 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 682( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1909034E+00 (-0.3242700E+01) + number of electron 15.9999989 magnetization + augmentation part 8.4662073 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.37104943 + -Hartree energ DENC = -152.87803448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62675805 + PAW double counting = 2755.65551219 -2774.13451587 + entropy T*S EENTRO = 0.01207261 + eigenvalues EBANDS = 110.41884361 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.14949055 eV + + energy without entropy = -23.16156316 energy(sigma->0) = -23.15351475 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 682( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.3736442E-01 (-0.3736259E-01) + number of electron 15.9999989 magnetization + augmentation part 8.4662073 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.37104943 + -Hartree energ DENC = -152.87803448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62675805 + PAW double counting = 2755.65551219 -2774.13451587 + entropy T*S EENTRO = 0.01204855 + eigenvalues EBANDS = 110.38150325 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18685497 eV + + energy without entropy = -23.19890352 energy(sigma->0) = -23.19087115 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 682( 3) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0040: real time 0.0042 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.4023509E-03 (-0.4023514E-03) + number of electron 15.9999989 magnetization + augmentation part 8.4662073 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.37104943 + -Hartree energ DENC = -152.87803448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62675805 + PAW double counting = 2755.65551219 -2774.13451587 + entropy T*S EENTRO = 0.01204831 + eigenvalues EBANDS = 110.38110114 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18725732 eV + + energy without entropy = -23.19930563 energy(sigma->0) = -23.19127342 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 682( 4) --------------------------------------- + + + EDDAV: cpu time 0.0027: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0036 + + eigenvalue-minimisations : 25 + total energy-change (2. order) :-0.6076538E-05 (-0.6075476E-05) + number of electron 15.9999986 magnetization + augmentation part 8.4512176 magnetization + + Broyden mixing: + rms(total) = 0.21962E+00 rms(broyden)= 0.20834E+00 + rms(prec ) = 0.35038E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.37104943 + -Hartree energ DENC = -152.87803448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62675805 + PAW double counting = 2755.65551219 -2774.13451587 + entropy T*S EENTRO = 0.01204831 + eigenvalues EBANDS = 110.38109507 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18726340 eV + + energy without entropy = -23.19931170 energy(sigma->0) = -23.19127950 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 682( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0074: real time 0.0076 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.4221017E-02 (-0.6892145E-02) + number of electron 15.9999986 magnetization + augmentation part 8.4562211 magnetization + + Broyden mixing: + rms(total) = 0.16837E+00 rms(broyden)= 0.16768E+00 + rms(prec ) = 0.47173E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8497 + 0.8497 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.37104943 + -Hartree energ DENC = -152.62066961 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60516406 + PAW double counting = 2753.12468469 -2771.63381876 + entropy T*S EENTRO = 0.01193762 + eigenvalues EBANDS = 110.17134425 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19148441 eV + + energy without entropy = -23.20342203 energy(sigma->0) = -23.19546362 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 682( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0068: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2386253E-02 (-0.2324683E-01) + number of electron 15.9999986 magnetization + augmentation part 8.4565482 magnetization + + Broyden mixing: + rms(total) = 0.17538E+00 rms(broyden)= 0.17465E+00 + rms(prec ) = 0.53954E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3169 + 2.4890 0.1448 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.37104943 + -Hartree energ DENC = -152.59727247 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60316492 + PAW double counting = 2752.30448024 -2770.83221717 + entropy T*S EENTRO = 0.01192059 + eigenvalues EBANDS = 110.16617987 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19387067 eV + + energy without entropy = -23.20579125 energy(sigma->0) = -23.19784419 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 682( 7) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0031 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0039: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0076: real time 0.0093 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.8015659E-02 (-0.8363043E-02) + number of electron 15.9999986 magnetization + augmentation part 8.4572067 magnetization + + Broyden mixing: + rms(total) = 0.13398E-01 rms(broyden)= 0.11438E-01 + rms(prec ) = 0.31448E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2745 + 2.4925 1.1872 0.1440 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.37104943 + -Hartree energ DENC = -152.45466725 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59746896 + PAW double counting = 2746.77801954 -2765.42889729 + entropy T*S EENTRO = 0.01181904 + eigenvalues EBANDS = 110.16052865 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18585501 eV + + energy without entropy = -23.19767404 energy(sigma->0) = -23.18979469 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 682( 8) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0028: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0068 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2963754E-03 (-0.1341560E-03) + number of electron 15.9999986 magnetization + augmentation part 8.4570319 magnetization + + Broyden mixing: + rms(total) = 0.70940E-02 rms(broyden)= 0.70889E-02 + rms(prec ) = 0.22659E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2540 + 2.4982 1.5794 0.1439 0.7945 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.37104943 + -Hartree energ DENC = -152.45522451 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59764479 + PAW double 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0.0002: real time 0.0002 + MIXING: cpu time 0.0002: real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -456.02618 -443.91864 -437.42615 -4.94734 0.70266 -1.12213 + Hartree 46.50420 51.62301 54.32354 -1.36391 0.18707 -0.30536 + E(xc) -82.82163 -82.88492 -82.91977 0.08012 -0.01119 0.01803 + Local 151.02036 134.37853 125.53856 5.78108 -0.80362 1.30072 + n-local -60.30207 -60.30728 -60.32251 -0.05406 0.00013 -0.00772 + augment 70.98859 71.04642 71.06940 -0.07376 0.00573 -0.01472 + Kinetic 159.21123 157.65442 156.73924 -0.60298 0.07396 -0.13021 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 5.50576 4.52282 3.93357 -1.18084 0.15475 -0.26139 + in kB 564.55742 463.76690 403.34596 -121.08303 15.86769 -26.80322 + external pressure = 477.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.92 kB + total pressure = 481.14 kB + Total+kin. 566.642 470.575 406.199 -119.642 11.529 -28.117 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.333E+02 0.204E+02 0.457E+01 0.384E+02 -.237E+02 -.532E+01 -.222E+01 0.170E+01 0.428E+00 0.797E-02 0.758E-02 -.681E-02 + 0.333E+02 -.204E+02 -.456E+01 -.384E+02 0.237E+02 0.532E+01 0.221E+01 -.170E+01 -.424E+00 0.193E-01 0.161E-01 -.822E-02 + ----------------------------------------------------------------------------------------------- + -.822E-02 -.155E-01 0.795E-02 0.000E+00 0.000E+00 0.888E-15 -.117E-01 -.644E-02 0.348E-02 0.272E-01 0.237E-01 -.150E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.72892 0.31713 1.43225 2.912805 -1.569301 -0.327331 + 0.63607 1.47391 0.16171 -2.905459 1.571025 0.323730 + ----------------------------------------------------------------------------------- + total drift: 0.007346 0.001724 -0.003601 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.18554081 eV + + energy without entropy= -23.19735860 energy(sigma->0) = -23.18948007 + + d Force =-0.1742706E+00[-0.297E+00,-0.516E-01] d Energy =-0.1548767E+00-0.194E-01 + d Force =-0.2413300E+01[-0.395E+01,-0.873E+00] d Ewald =-0.2421957E+01 0.866E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0112: real time 0.0112 + RANDOM_SEED = 688344966 8196 0 + IONSTEP: cpu time 0.0001: real time 0.0001 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.185541 see above + kinetic energy EKIN = 0.068452 + kin. lattice EKIN_LAT= 0.000000 (temperature 264.78 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.117089 eV + + maximum distance moved by ions : 0.36E-02 + + + +--------------------------------------- Ionic step 683 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.78082 4.06819 4.17182 -0.02307 0.00258 -0.00649 + in kB 387.68262 417.14954 427.77585 -2.36535 0.26428 -0.66591 + external pressure = 410.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.74 kB + total pressure = 416.61 kB + Total+kin. 390.972 428.606 430.258 -4.236 -4.821 -0.655 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 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688344966 8208 0 + IONSTEP: cpu time 0.0006: real time 0.0007 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.244307 see above + kinetic energy EKIN = 0.093865 + kin. lattice EKIN_LAT= 0.000000 (temperature 363.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.150442 eV + + + +--------------------------------------- Ionic step 684 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.81375 4.09754 4.16389 -0.01838 0.00264 -0.00743 + in kB 391.05950 420.15934 426.96304 -1.88459 0.27078 -0.76197 + external pressure = 412.73 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.25 kB + total pressure = 419.98 kB + Total+kin. 397.143 433.937 428.848 -7.241 -4.678 0.509 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.72941 0.30050 1.43978 1.668874 -0.790477 -0.338102 + 0.62507 1.48183 0.16044 -1.668874 0.790477 0.338102 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26666160 eV + + ML energy without entropy= -23.26666160 ML energy(sigma->0) = -23.26666160 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0038: real time 0.0041 + RANDOM_SEED = 688344966 8220 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.266662 see above + kinetic energy EKIN = 0.117696 + kin. lattice EKIN_LAT= 0.000000 (temperature 455.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.148966 eV + + + +--------------------------------------- Ionic step 685 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.85358 4.12324 4.15577 -0.01354 0.00243 -0.00792 + in kB 395.14358 422.79411 426.13010 -1.38824 0.24949 -0.81183 + external pressure = 414.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.93 kB + total pressure = 423.62 kB + Total+kin. 403.765 439.503 427.585 -9.494 -4.222 0.258 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.73132 0.29112 1.44291 1.568556 -0.627633 -0.377230 + 0.61769 1.48680 0.16028 -1.568556 0.627633 0.377230 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29070382 eV + + ML energy without entropy= -23.29070382 ML energy(sigma->0) = -23.29070382 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0038 + RANDOM_SEED = 688344966 8232 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.290704 see above + kinetic energy EKIN = 0.143631 + kin. lattice EKIN_LAT= 0.000000 (temperature 555.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.147073 eV + + + +--------------------------------------- Ionic step 686 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89997 4.14325 4.14744 -0.00876 0.00197 -0.00799 + in kB 399.90029 424.84624 425.27587 -0.89807 0.20207 -0.81899 + external pressure = 416.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.81 kB + total pressure = 427.48 kB + Total+kin. 411.609 444.519 426.314 -12.840 -3.761 0.554 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.73466 0.28113 1.44556 1.441315 -0.447677 -0.409688 + 0.60946 1.49252 0.16023 -1.441315 0.447677 0.409688 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31551091 eV + + ML energy without entropy= -23.31551091 ML energy(sigma->0) = -23.31551091 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8244 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.315511 see above + kinetic energy EKIN = 0.167028 + kin. lattice EKIN_LAT= 0.000000 (temperature 646.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.148483 eV + + + +--------------------------------------- Ionic step 687 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94782 4.15523 4.13963 -0.00455 0.00128 -0.00768 + in kB 404.80641 426.07423 424.47500 -0.46605 0.13138 -0.78731 + external pressure = 418.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.06 kB + total pressure = 430.51 kB + Total+kin. 419.345 446.797 425.403 -14.406 -3.375 0.258 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.73864 0.27087 1.44804 1.295522 -0.261534 -0.436077 + 0.60040 1.49839 0.16054 -1.295522 0.261534 0.436077 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33816168 eV + + ML energy without entropy= -23.33816168 ML energy(sigma->0) = -23.33816168 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8256 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.338162 see above + kinetic energy EKIN = 0.191945 + kin. lattice EKIN_LAT= 0.000000 (temperature 742.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.146217 eV + + + +--------------------------------------- Ionic step 688 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99904 4.15843 4.13217 -0.00104 0.00038 -0.00696 + in kB 410.05855 426.40226 423.71036 -0.10710 0.03900 -0.71354 + external pressure = 420.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.27 kB + total pressure = 434.33 kB + Total+kin. 430.672 447.776 424.541 -17.487 -3.109 0.303 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.74366 0.26055 1.45036 1.117589 -0.070425 -0.459000 + 0.58973 1.50451 0.16099 -1.117589 0.070425 0.459000 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35898273 eV + + ML energy without entropy= -23.35898273 ML energy(sigma->0) = -23.35898273 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8268 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358983 see above + kinetic energy EKIN = 0.219594 + kin. lattice EKIN_LAT= 0.000000 (temperature 849.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.139389 eV + + + +--------------------------------------- Ionic step 689 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04722 4.15281 4.12714 0.00154 -0.00073 -0.00577 + in kB 414.99900 425.82676 423.19392 0.15813 -0.07487 -0.59185 + external pressure = 421.34 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.83 kB + total pressure = 437.16 kB + Total+kin. 439.761 448.331 423.403 -19.891 -1.295 -0.497 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.74942 0.25006 1.45144 0.918719 0.127484 -0.466922 + 0.57817 1.51097 0.16147 -0.918719 -0.127484 0.466922 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37586387 eV + + ML energy without entropy= -23.37586387 ML energy(sigma->0) = -23.37586387 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8280 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375864 see above + kinetic energy EKIN = 0.240053 + kin. lattice EKIN_LAT= 0.000000 (temperature 928.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.135810 eV + + + +--------------------------------------- Ionic step 690 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08910 4.13877 4.12401 0.00298 -0.00193 -0.00438 + in kB 419.29334 424.38711 422.87363 0.30520 -0.19760 -0.44934 + external pressure = 422.18 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.04 kB + total pressure = 439.22 kB + Total+kin. 447.577 447.077 423.008 -20.370 -0.924 -0.814 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.75570 0.23911 1.45219 0.703437 0.322927 -0.469513 + 0.56587 1.51671 0.16206 -0.703437 -0.322927 0.469513 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38709575 eV + + ML energy without entropy= -23.38709575 ML energy(sigma->0) = -23.38709575 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8292 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387096 see above + kinetic energy EKIN = 0.253813 + kin. lattice EKIN_LAT= 0.000000 (temperature 981.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.133283 eV + + + +--------------------------------------- Ionic step 691 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12136 4.11627 4.12362 0.00330 -0.00316 -0.00291 + in kB 422.60135 422.08005 422.83343 0.33823 -0.32439 -0.29836 + external pressure = 422.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.68 kB + total pressure = 440.18 kB + Total+kin. 452.119 445.483 422.940 -21.267 -0.072 -1.528 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.76204 0.22808 1.45248 0.482516 0.522334 -0.463687 + 0.55327 1.52272 0.16286 -0.482516 -0.522334 0.463687 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39136980 eV + + ML energy without entropy= -23.39136980 ML energy(sigma->0) = -23.39136980 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8304 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.391370 see above + kinetic energy EKIN = 0.269313 + kin. lattice EKIN_LAT= 0.000000 (temperature 1041.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.122056 eV + + + +--------------------------------------- Ionic step 692 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14376 4.08509 4.12707 0.00236 -0.00423 -0.00138 + in kB 424.89862 418.88283 423.18680 0.24149 -0.43382 -0.14144 + external pressure = 422.32 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 19.20 kB + total pressure = 441.52 kB + Total+kin. 458.139 442.897 423.527 -22.685 2.012 -3.495 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.76866 0.21685 1.45170 0.248008 0.723122 -0.439277 + 0.53985 1.52869 0.16416 -0.248008 -0.723122 0.439277 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38891065 eV + + ML energy without entropy= -23.38891065 ML energy(sigma->0) = -23.38891065 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8316 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388911 see above + kinetic energy EKIN = 0.273095 + kin. lattice EKIN_LAT= 0.000000 (temperature 1056.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.115815 eV + + + +--------------------------------------- Ionic step 693 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15409 4.04792 4.13215 0.00020 -0.00511 -0.00008 + in kB 425.95726 415.07082 423.70808 0.02024 -0.52363 -0.00856 + external pressure = 421.58 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 18.15 kB + total pressure = 439.73 kB + Total+kin. 458.311 436.797 424.091 -21.510 1.463 -3.466 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.77522 0.20616 1.45127 0.016365 0.912724 -0.415644 + 0.52662 1.53436 0.16570 -0.016365 -0.912724 0.415644 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37899117 eV + + ML energy without entropy= -23.37899117 ML energy(sigma->0) = -23.37899117 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8328 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378991 see above + kinetic energy EKIN = 0.257817 + kin. lattice EKIN_LAT= 0.000000 (temperature 997.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.121174 eV + + + +--------------------------------------- Ionic step 694 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15217 4.00790 4.13914 -0.00310 -0.00562 0.00098 + in kB 425.76088 410.96714 424.42430 -0.31740 -0.57634 0.10027 + external pressure = 420.38 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.13 kB + total pressure = 437.51 kB + Total+kin. 458.257 429.250 425.030 -19.451 1.773 -4.306 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.78166 0.19617 1.45061 -0.214310 1.083037 -0.384911 + 0.51330 1.53921 0.16762 0.214310 -1.083037 0.384911 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36325617 eV + + ML energy without entropy= -23.36325617 ML energy(sigma->0) = -23.36325617 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8340 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.363256 see above + kinetic energy EKIN = 0.237970 + kin. lattice EKIN_LAT= 0.000000 (temperature 920.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.125286 eV + + + +--------------------------------------- Ionic step 695 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13759 3.96908 4.14737 -0.00734 -0.00569 0.00176 + in kB 424.26560 406.98732 425.26851 -0.75237 -0.58338 0.18062 + external pressure = 418.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.47 kB + total pressure = 434.31 kB + Total+kin. 456.178 420.609 426.153 -17.142 2.009 -5.122 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.78833 0.18747 1.44963 -0.443317 1.227148 -0.346583 + 0.50024 1.54322 0.16985 0.443317 -1.227148 0.346583 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34325322 eV + + ML energy without entropy= -23.34325322 ML energy(sigma->0) = -23.34325322 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 695( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.6594434E-01 (-0.1789035E+02) + number of electron 15.9999986 magnetization + augmentation part 8.4570140 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.38193291 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63223462 + PAW double counting = 2745.96109091 -2764.61557558 + entropy T*S EENTRO = 0.02351057 + eigenvalues EBANDS = 111.48783166 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.25150297 eV + + energy without entropy = -23.27501354 energy(sigma->0) = -23.25933983 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 695( 2) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0037 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.9825480E-01 (-0.9825061E-01) + number of electron 15.9999986 magnetization + augmentation part 8.4570140 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.38193291 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63223462 + PAW double counting = 2745.96109091 -2764.61557558 + entropy T*S EENTRO = 0.02333927 + eigenvalues EBANDS = 111.38974816 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34975777 eV + + energy without entropy = -23.37309703 energy(sigma->0) = -23.35753752 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 695( 3) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0040: real time 0.0041 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.9180880E-03 (-0.9180886E-03) + number of electron 15.9999986 magnetization + augmentation part 8.4570140 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.38193291 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63223462 + PAW double counting = 2745.96109091 -2764.61557558 + entropy T*S EENTRO = 0.02333435 + eigenvalues EBANDS = 111.38883499 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35067585 eV + + energy without entropy = -23.37401020 energy(sigma->0) = -23.35845397 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 695( 4) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0039: real time 0.0042 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1561348E-04 (-0.1561372E-04) + number of electron 16.0000005 magnetization + augmentation part 8.4578833 magnetization + + Broyden mixing: + rms(total) = 0.40482E+00 rms(broyden)= 0.37728E+00 + rms(prec ) = 0.71650E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.38193291 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63223462 + PAW double counting = 2745.96109091 -2764.61557558 + entropy T*S EENTRO = 0.02333426 + eigenvalues EBANDS = 111.38881947 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35069147 eV + + energy without entropy = -23.37402573 energy(sigma->0) = -23.35846955 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 695( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0042: real time 0.0042 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0076: real time 0.0079 + + eigenvalue-minimisations : 50 + total energy-change (2. order) : 0.1103845E-01 (-0.1239194E-02) + number of electron 16.0000005 magnetization + augmentation part 8.4650468 magnetization + + Broyden mixing: + rms(total) = 0.22478E+00 rms(broyden)= 0.22278E+00 + rms(prec ) = 0.42604E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3819 + 2.3819 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.06814702 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58271087 + PAW double counting = 2751.94881516 -2770.47880503 + entropy T*S EENTRO = 0.02493381 + eigenvalues EBANDS = 111.00950143 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33965302 eV + + energy without entropy = -23.36458683 energy(sigma->0) = -23.34796429 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 695( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0020 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0074: real time 0.0080 + + eigenvalue-minimisations : 45 + total energy-change (2. order) :-0.1820867E-01 (-0.1042889E-01) + number of electron 16.0000005 magnetization + augmentation part 8.4674259 magnetization + + Broyden mixing: + rms(total) = 0.14023E+00 rms(broyden)= 0.13977E+00 + rms(prec ) = 0.52508E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3039 + 2.4050 0.2028 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.01941517 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59449147 + PAW double counting = 2755.10513289 -2773.57434389 + entropy T*S EENTRO = 0.02575810 + eigenvalues EBANDS = 110.86917715 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35786169 eV + + energy without entropy = -23.38361979 energy(sigma->0) = -23.36644772 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 695( 7) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0069: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.1069124E-01 (-0.8642341E-02) + number of electron 16.0000005 magnetization + augmentation part 8.4670672 magnetization + + Broyden mixing: + rms(total) = 0.20388E-01 rms(broyden)= 0.18460E-01 + rms(prec ) = 0.54543E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2841 + 2.4914 1.2155 0.1453 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.02395782 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59519071 + PAW double counting = 2755.25451964 -2773.72463245 + entropy T*S EENTRO = 0.02572953 + eigenvalues EBANDS = 110.88464218 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34717045 eV + + energy without entropy = -23.37289998 energy(sigma->0) = -23.35574696 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 695( 8) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0028: real time 0.0028 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0064: real time 0.0067 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2386219E-03 (-0.1842870E-03) + number of electron 16.0000005 magnetization + augmentation part 8.4665808 magnetization + + Broyden mixing: + rms(total) = 0.83386E-02 rms(broyden)= 0.83331E-02 + rms(prec ) = 0.24516E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3548 + 2.4972 1.8116 0.9660 0.1443 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.04665648 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59762999 + PAW double counting = 2755.46089549 -2773.93737801 + entropy T*S EENTRO = 0.02565496 + eigenvalues EBANDS = 110.91158445 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34693182 eV + + energy without entropy = -23.37258678 energy(sigma->0) = -23.35548348 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 695( 9) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0014: real time 0.0016 + EDDAV: cpu time 0.0021: real time 0.0021 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0051: real time 0.0054 + + eigenvalue-minimisations : 15 + total energy-change (2. order) :-0.2057304E-06 (-0.3487743E-04) + number of electron 16.0000005 magnetization + augmentation part 8.4665808 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.87958500 + -Hartree energ DENC = -151.05197980 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59842424 + PAW double counting = 2755.81247713 -2774.28714423 + entropy T*S EENTRO = 0.02561528 + eigenvalues EBANDS = 110.91433759 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34693203 eV + + energy without entropy = -23.37254731 energy(sigma->0) = -23.35547046 + + 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EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0004: real time 0.0004 + FORLOC: cpu time 0.0000: real time 0.0000 + FORNL : cpu time 0.0008: real time 0.0008 + STRESS: cpu time 0.0024: real time 0.0024 + FORCOR: cpu time 0.0010: real time 0.0010 + FORHAR: cpu time 0.0002: real time 0.0002 + MIXING: cpu time 0.0002: real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -444.29617 -451.72513 -443.85819 -1.38509 -1.08484 0.40421 + Hartree 51.09545 48.72083 51.23218 -0.37118 -0.29165 0.11401 + E(xc) -82.81672 -82.86421 -82.81378 0.02154 0.01694 -0.00681 + Local 135.94589 144.03362 135.47693 1.58939 1.24732 -0.47886 + n-local -60.67173 -61.82823 -60.60580 -0.00344 -0.00221 0.00339 + augment 70.70091 71.68021 70.64162 -0.01248 -0.01095 0.00829 + Kinetic 157.35838 158.87224 157.27025 -0.15781 -0.12515 0.05493 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.24727 3.82059 4.27448 -0.31908 -0.25054 0.09917 + in kB 435.51226 391.76046 438.30255 -32.71776 -25.69063 10.16862 + external pressure = 421.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.47 kB + total pressure = 437.33 kB + Total+kin. 467.425 405.383 439.187 -49.107 -23.098 4.866 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.827E+01 -.226E+02 0.648E+01 -.956E+01 0.259E+02 -.748E+01 0.709E+00 -.197E+01 0.545E+00 0.996E-02 0.318E-02 -.159E-02 + -.829E+01 0.226E+02 -.648E+01 0.956E+01 -.259E+02 0.748E+01 -.707E+00 0.197E+01 -.545E+00 0.149E-01 -.152E-02 -.718E-03 + ----------------------------------------------------------------------------------------------- + -.245E-01 0.138E-02 0.144E-02 -.178E-14 0.000E+00 0.888E-15 0.247E-02 -.303E-02 0.291E-03 0.248E-01 0.167E-02 -.231E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.78833 0.18747 1.44963 -0.574920 1.332226 -0.455288 + 0.50024 1.54322 0.16985 0.577740 -1.332206 0.454708 + ----------------------------------------------------------------------------------- + total drift: 0.002820 0.000019 -0.000580 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.34693203 eV + + energy without entropy= -23.37254731 energy(sigma->0) = -23.35547046 + + d Force = 0.2475599E+00[-0.382E+00, 0.877E+00] d Energy = 0.1613912E+00 0.862E-01 + d Force = 0.2530830E+01[-0.710E+01, 0.122E+02] d Ewald = 0.2508536E+01 0.223E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0111: real time 0.0112 + RANDOM_SEED = 688344966 8352 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.346932 see above + kinetic energy EKIN = 0.211451 + kin. lattice EKIN_LAT= 0.000000 (temperature 817.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.135481 eV + + maximum distance moved by ions : 0.52E-02 + + + +--------------------------------------- Ionic step 696 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11181 3.93229 4.15633 -0.01218 -0.00532 0.00220 + in kB 421.62209 403.21462 426.18787 -1.24878 -0.54594 0.22544 + external pressure = 417.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.50 kB + total pressure = 430.51 kB + Total+kin. 450.454 413.676 427.387 -14.711 2.421 -5.621 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.79486 0.17974 1.44804 -0.660344 1.349922 -0.299787 + 0.48792 1.54649 0.17221 0.660344 -1.349922 0.299787 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31994845 eV + + ML energy without entropy= -23.31994845 ML energy(sigma->0) = -23.31994845 + + MLFF: cpu time 0.0037: real time 0.0040 + LOOP+: cpu time 0.0760: real time 0.0792 + RANDOM_SEED = 688344966 8364 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.319948 see above + kinetic energy EKIN = 0.180695 + kin. lattice EKIN_LAT= 0.000000 (temperature 698.96 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.139253 eV + + + +--------------------------------------- Ionic step 697 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07712 3.89991 4.16481 -0.01728 -0.00469 0.00234 + in kB 418.06519 399.89373 427.05658 -1.77139 -0.48041 0.24011 + external pressure = 415.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.28 kB + total pressure = 426.28 kB + Total+kin. 443.103 407.423 428.318 -11.907 2.053 -5.328 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.80101 0.17301 1.44633 -0.861024 1.449332 -0.251729 + 0.47648 1.54884 0.17457 0.861024 -1.449332 0.251729 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29497688 eV + + ML energy without entropy= -23.29497688 ML energy(sigma->0) = -23.29497688 + + MLFF: cpu time 0.0034: real time 0.0037 + LOOP+: cpu time 0.0041: real time 0.0043 + RANDOM_SEED = 688344966 8376 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.294977 see above + kinetic energy EKIN = 0.152561 + kin. lattice EKIN_LAT= 0.000000 (temperature 590.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142416 eV + + + +--------------------------------------- Ionic step 698 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03426 3.87385 4.17236 -0.02246 -0.00388 0.00227 + in kB 413.67060 397.22202 427.83130 -2.30291 -0.39756 0.23294 + external pressure = 412.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.65 kB + total pressure = 422.55 kB + Total+kin. 436.478 402.068 429.114 -9.602 1.407 -5.171 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.80683 0.16752 1.44484 -1.050350 1.524765 -0.204481 + 0.46553 1.55042 0.17710 1.050350 -1.524765 0.204481 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26935827 eV + + ML energy without entropy= -23.26935827 ML energy(sigma->0) = -23.26935827 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8388 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.269358 see above + kinetic energy EKIN = 0.124018 + kin. lattice EKIN_LAT= 0.000000 (temperature 479.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.145340 eV + + + +--------------------------------------- Ionic step 699 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98842 3.85448 4.17867 -0.02724 -0.00299 0.00200 + in kB 408.97019 395.23630 428.47764 -2.79284 -0.30671 0.20548 + external pressure = 410.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.40 kB + total pressure = 418.30 kB + Total+kin. 426.838 398.337 429.721 -7.195 0.954 -4.499 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.81196 0.16300 1.44333 -1.215965 1.578528 -0.158055 + 0.45583 1.55109 0.17957 1.215965 -1.578528 0.158055 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24521917 eV + + ML energy without entropy= -23.24521917 ML energy(sigma->0) = -23.24521917 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8400 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.245219 see above + kinetic energy EKIN = 0.090993 + kin. lattice EKIN_LAT= 0.000000 (temperature 351.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.154226 eV + + + +--------------------------------------- Ionic step 700 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94464 3.84546 4.18344 -0.03106 -0.00200 0.00151 + in kB 404.48126 394.31090 428.96768 -3.18505 -0.20498 0.15532 + external pressure = 409.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.22 kB + total pressure = 414.47 kB + Total+kin. 416.854 396.193 430.364 -4.297 0.655 -3.781 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.81605 0.15953 1.44115 -1.351708 1.604149 -0.107920 + 0.44767 1.55027 0.18173 1.351708 -1.604149 0.107920 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.22584878 eV + + ML energy without entropy= -23.22584878 ML energy(sigma->0) = -23.22584878 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8412 0 + IONSTEP: cpu time 0.0005: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.225849 see above + kinetic energy EKIN = 0.067469 + kin. lattice EKIN_LAT= 0.000000 (temperature 260.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158379 eV + + + +--------------------------------------- Ionic step 701 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90344 3.84690 4.18666 -0.03390 -0.00103 0.00089 + in kB 400.25578 394.45817 429.29768 -3.47609 -0.10592 0.09100 + external pressure = 408.00 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.13 kB + total pressure = 412.14 kB + Total+kin. 409.817 395.868 430.730 -2.136 0.169 -3.028 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.81886 0.15724 1.43866 -1.465546 1.603562 -0.057946 + 0.44014 1.54821 0.18360 1.465546 -1.603562 0.057946 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21128004 eV + + ML energy without entropy= -23.21128004 ML energy(sigma->0) = -23.21128004 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0041 + RANDOM_SEED = 688344966 8424 0 + IONSTEP: cpu time 0.0006: real time 0.0007 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.211280 see above + kinetic energy EKIN = 0.052167 + kin. lattice EKIN_LAT= 0.000000 (temperature 201.79 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.159113 eV + + + +--------------------------------------- Ionic step 702 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.86715 3.85687 4.18846 -0.03569 -0.00013 0.00013 + in kB 396.53546 395.48046 429.48154 -3.66009 -0.01368 0.01333 + external pressure = 407.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.10 kB + total pressure = 410.27 kB + Total+kin. 403.186 396.711 430.908 -1.363 -0.512 -2.618 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.82079 0.15626 1.43636 -1.557396 1.581881 -0.007869 + 0.43373 1.54550 0.18567 1.557396 -1.581881 0.007869 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20157624 eV + + ML energy without entropy= -23.20157624 ML energy(sigma->0) = -23.20157624 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 8436 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.201576 see above + kinetic energy EKIN = 0.042750 + kin. lattice EKIN_LAT= 0.000000 (temperature 165.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158826 eV + + + +--------------------------------------- Ionic step 703 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.83743 3.87759 4.18869 -0.03619 0.00071 -0.00079 + in kB 393.48784 397.60576 429.50581 -3.71124 0.07325 -0.08134 + external pressure = 406.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.88 kB + total pressure = 409.74 kB + Total+kin. 397.834 400.298 431.103 -0.346 -1.270 -2.119 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.82180 0.15630 1.43384 -1.627663 1.532827 0.044882 + 0.42842 1.54124 0.18777 1.627663 -1.532827 -0.044882 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.19810375 eV + + ML energy without entropy= -23.19810375 ML energy(sigma->0) = -23.19810375 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8448 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.198104 see above + kinetic energy EKIN = 0.043966 + kin. lattice EKIN_LAT= 0.000000 (temperature 170.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.154138 eV + + + +--------------------------------------- Ionic step 704 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.81488 3.90588 4.18734 -0.03554 0.00154 -0.00196 + in kB 391.17580 400.50594 429.36752 -3.64390 0.15823 -0.20097 + external pressure = 407.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.23 kB + total pressure = 410.25 kB + Total+kin. 394.175 405.180 431.397 0.064 -2.136 -1.790 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.82179 0.15707 1.43101 -1.678329 1.461961 0.104394 + 0.42392 1.53568 0.19016 1.678329 -1.461961 -0.104394 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.19978224 eV + + ML energy without entropy= -23.19978224 ML energy(sigma->0) = -23.19978224 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8460 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.199782 see above + kinetic energy EKIN = 0.048551 + kin. lattice EKIN_LAT= 0.000000 (temperature 187.80 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.151231 eV + + + +--------------------------------------- Ionic step 705 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.80407 3.94024 4.18420 -0.03356 0.00223 -0.00322 + in kB 390.06693 404.02945 429.04469 -3.44170 0.22914 -0.33063 + external pressure = 407.71 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.54 kB + total pressure = 411.26 kB + Total+kin. 391.627 411.072 431.066 -0.734 -2.839 -0.914 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.82063 0.15876 1.42819 -1.701139 1.369185 0.163952 + 0.42089 1.52900 0.19254 1.701139 -1.369185 -0.163952 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20778290 eV + + ML energy without entropy= -23.20778290 ML energy(sigma->0) = -23.20778290 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0040: real time 0.0043 + + +--------------------------------------- Iteration 705( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2265351E+00 (-0.3435033E+01) + number of electron 16.0000005 magnetization + augmentation part 8.4664930 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1336.95010977 + -Hartree energ DENC = -153.17817008 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63124529 + PAW double counting = 2755.97059256 -2774.44342162 + entropy T*S EENTRO = 0.01257192 + eigenvalues EBANDS = 110.31597217 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.12039677 eV + + energy without entropy = -23.13296869 energy(sigma->0) = -23.12458741 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 705( 2) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.4038584E-01 (-0.4038503E-01) + number of electron 16.0000005 magnetization + augmentation part 8.4664930 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1336.95010977 + -Hartree energ DENC = -153.17817008 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63124529 + PAW double counting = 2755.97059256 -2774.44342162 + entropy T*S EENTRO = 0.01252895 + eigenvalues EBANDS = 110.27562930 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.16078261 eV + + energy without entropy = -23.17331155 energy(sigma->0) = -23.16495892 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 705( 3) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0037 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5483641E-03 (-0.5483643E-03) + number of electron 16.0000005 magnetization + augmentation part 8.4664930 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1336.95010977 + -Hartree energ DENC = -153.17817008 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63124529 + PAW double counting = 2755.97059256 -2774.44342162 + entropy T*S EENTRO = 0.01252829 + eigenvalues EBANDS = 110.27508160 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.16133097 eV + + energy without entropy = -23.17385926 energy(sigma->0) = -23.16550707 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 705( 4) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0040 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.8717136E-05 (-0.8715649E-05) + number of electron 16.0000017 magnetization + augmentation part 8.4484578 magnetization + + Broyden mixing: + rms(total) = 0.22364E+00 rms(broyden)= 0.21197E+00 + rms(prec ) = 0.35754E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1336.95010977 + -Hartree energ DENC = -153.17817008 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63124529 + PAW double counting = 2755.97059256 -2774.44342162 + entropy T*S EENTRO = 0.01252828 + eigenvalues EBANDS = 110.27507289 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.16133969 eV + + energy without entropy = -23.17386796 energy(sigma->0) = -23.16551578 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 705( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0073: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.2680163E-02 (-0.1580920E-02) + number of electron 16.0000017 magnetization + augmentation part 8.4540054 magnetization + + Broyden mixing: + rms(total) = 0.13801E+00 rms(broyden)= 0.13724E+00 + rms(prec ) = 0.27998E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7891 + 1.7891 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1336.95010977 + -Hartree energ DENC = -152.87398709 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60641809 + PAW double counting = 2752.88323713 -2771.39319669 + entropy T*S EENTRO = 0.01228521 + eigenvalues EBANDS = 110.03577083 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.15865952 eV + + energy without entropy = -23.17094473 energy(sigma->0) = -23.16275459 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 705( 6) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 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0.035 -0.007 -0.001 -0.000 -0.001 -0.001 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0004: real time 0.0004 + FORLOC: cpu time 0.0000: real time 0.0000 + FORNL : cpu time 0.0008: real time 0.0008 + STRESS: cpu time 0.0025: real time 0.0025 + FORCOR: cpu time 0.0010: real time 0.0010 + FORHAR: cpu time 0.0002: real time 0.0002 + MIXING: cpu time 0.0002: real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -453.37135 -447.35845 -436.22024 -6.06003 0.62667 -0.75973 + Hartree 47.65746 50.19283 54.82203 -1.67123 0.16734 -0.20498 + E(xc) -82.84207 -82.87287 -82.93163 0.09823 -0.00998 0.01212 + Local 147.27682 139.02798 123.87571 7.08332 -0.71803 0.87602 + n-local -60.18227 -60.17760 -60.19583 -0.07098 0.00089 -0.00383 + augment 71.01904 71.04134 71.07042 -0.09172 0.00592 -0.00933 + Kinetic 158.89231 158.12887 156.59014 -0.73588 0.06640 -0.08470 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 5.38121 4.91338 3.94187 -1.44829 0.13922 -0.17443 + in kB 551.78617 503.81512 404.19658 -148.50709 14.27582 -17.88632 + external pressure = 486.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.54 kB + total pressure = 490.14 kB + Total+kin. 553.347 510.858 406.218 -145.799 11.208 -18.470 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.319E+02 -.261E+02 -.320E+01 -.370E+02 0.302E+02 0.373E+01 0.221E+01 -.204E+01 -.302E+00 0.306E-01 0.307E-01 0.173E-02 + -.320E+02 0.261E+02 0.320E+01 0.370E+02 -.302E+02 -.373E+01 -.225E+01 0.202E+01 0.303E+00 0.400E-01 0.772E-02 -.243E-02 + ----------------------------------------------------------------------------------------------- + -.351E-01 -.666E-02 0.654E-03 0.000E+00 0.000E+00 0.888E-15 -.341E-01 -.228E-01 0.150E-02 0.706E-01 0.385E-01 -.701E-03 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.82063 0.15876 1.42819 -2.787557 2.146572 0.233377 + 0.42089 1.52900 0.19254 2.788866 -2.137568 -0.231926 + ----------------------------------------------------------------------------------- + total drift: 0.001309 0.009005 0.001451 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.15839016 eV + + energy without entropy= -23.17040061 energy(sigma->0) = -23.16239364 + + d Force =-0.2082132E+00[-0.353E+00,-0.636E-01] d Energy =-0.1885419E+00-0.197E-01 + d Force =-0.2921496E+01[-0.473E+01,-0.111E+01] d Ewald =-0.2929475E+01 0.798E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0032: real time 0.0032 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.1119: real time 0.1129 + RANDOM_SEED = 688344966 8472 0 + IONSTEP: cpu time 0.0000: real time 0.0000 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.158390 see above + kinetic energy EKIN = 0.059053 + kin. lattice EKIN_LAT= 0.000000 (temperature 228.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.099338 eV + + maximum distance moved by ions : 0.34E-02 + + + +--------------------------------------- Ionic step 706 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.83496 4.00896 4.21138 -0.03383 0.00314 -0.00497 + in kB 393.23380 411.07569 431.83200 -3.46878 0.32165 -0.50970 + external pressure = 412.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.78 kB + total pressure = 416.83 kB + Total+kin. 394.924 422.289 433.277 -2.969 -3.034 0.198 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.81756 0.16145 1.42575 -1.720366 1.273683 0.218988 + 0.41949 1.52073 0.19448 1.720366 -1.273683 -0.218988 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21907996 eV + + ML energy without entropy= -23.21907996 ML energy(sigma->0) = -23.21907996 + + MLFF: cpu time 0.0035: real time 0.0038 + LOOP+: cpu time 0.1752: real time 0.1801 + RANDOM_SEED = 688344966 8484 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.219080 see above + kinetic energy EKIN = 0.076795 + kin. lattice EKIN_LAT= 0.000000 (temperature 297.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142285 eV + + + +--------------------------------------- Ionic step 707 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.85211 4.04948 4.20441 -0.02902 0.00346 -0.00611 + in kB 394.99266 415.23063 431.11766 -2.97535 0.35491 -0.62650 + external pressure = 413.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.83 kB + total pressure = 419.61 kB + Total+kin. 397.445 428.977 432.418 -5.317 -3.376 0.777 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.81350 0.16489 1.42352 -1.676062 1.132798 0.268556 + 0.41969 1.51174 0.19643 1.676062 -1.132798 -0.268556 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24025801 eV + + ML energy without entropy= -23.24025801 ML energy(sigma->0) = -23.24025801 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 8496 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.240258 see above + kinetic energy EKIN = 0.099223 + kin. lattice EKIN_LAT= 0.000000 (temperature 383.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141035 eV + + + +--------------------------------------- Ionic step 708 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87783 4.08958 4.19606 -0.02351 0.00355 -0.00708 + in kB 397.63016 419.34323 430.26113 -2.41039 0.36375 -0.72620 + external pressure = 415.74 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.86 kB + total pressure = 423.60 kB + Total+kin. 402.549 436.826 431.429 -7.225 -3.839 1.183 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.80778 0.16946 1.42149 -1.607786 0.967894 0.316032 + 0.42033 1.50190 0.19836 1.607786 -0.967894 -0.316032 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26468800 eV + + ML energy without entropy= -23.26468800 ML energy(sigma->0) = -23.26468800 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8508 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.264688 see above + kinetic energy EKIN = 0.130127 + kin. lattice EKIN_LAT= 0.000000 (temperature 503.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.134561 eV + + + +--------------------------------------- Ionic step 709 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91437 4.12541 4.18605 -0.01757 0.00341 -0.00783 + in kB 401.37734 423.01690 429.23507 -1.80157 0.34937 -0.80260 + external pressure = 417.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.09 kB + total pressure = 427.96 kB + Total+kin. 409.696 443.691 430.502 -11.055 -4.752 1.661 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.80058 0.17518 1.41987 -1.505713 0.782667 0.364861 + 0.42238 1.49157 0.20079 1.505713 -0.782667 -0.364861 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29176100 eV + + ML energy without entropy= -23.29176100 ML energy(sigma->0) = -23.29176100 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8520 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.291761 see above + kinetic energy EKIN = 0.167213 + kin. lattice EKIN_LAT= 0.000000 (temperature 646.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.124548 eV + + + +--------------------------------------- Ionic step 710 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95789 4.15501 4.17532 -0.01159 0.00290 -0.00814 + in kB 405.83958 426.05159 428.13510 -1.18814 0.29707 -0.83499 + external pressure = 420.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.90 kB + total pressure = 432.91 kB + Total+kin. 417.945 451.582 429.199 -15.073 -4.913 1.975 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.79221 0.18175 1.41856 -1.373263 0.573613 0.409244 + 0.42578 1.48022 0.20313 1.373263 -0.573613 -0.409244 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31944817 eV + + ML energy without entropy= -23.31944817 ML energy(sigma->0) = -23.31944817 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8532 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.319448 see above + kinetic energy EKIN = 0.197911 + kin. lattice EKIN_LAT= 0.000000 (temperature 765.55 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.121538 eV + + + +--------------------------------------- Ionic step 711 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00234 4.17436 4.16539 -0.00633 0.00203 -0.00797 + in kB 410.39688 428.03624 427.11648 -0.64904 0.20785 -0.81725 + external pressure = 421.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.21 kB + total pressure = 436.06 kB + Total+kin. 425.581 454.629 427.955 -16.977 -4.345 1.425 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.78283 0.18890 1.41787 -1.222386 0.356232 0.445590 + 0.42958 1.46890 0.20540 1.222386 -0.356232 -0.445590 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34387401 eV + + ML energy without entropy= -23.34387401 ML energy(sigma->0) = -23.34387401 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8544 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.343874 see above + kinetic energy EKIN = 0.220418 + kin. lattice EKIN_LAT= 0.000000 (temperature 852.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.123456 eV + + + +--------------------------------------- Ionic step 712 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04897 4.18239 4.15624 -0.00201 0.00085 -0.00729 + in kB 415.17828 428.85987 426.17764 -0.20649 0.08703 -0.74739 + external pressure = 423.41 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.01 kB + total pressure = 439.41 kB + Total+kin. 435.375 456.069 426.789 -20.190 -3.873 1.719 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.77233 0.19621 1.41722 -1.041324 0.134441 0.477278 + 0.43466 1.45750 0.20732 1.041324 -0.134441 -0.477278 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36491870 eV + + ML energy without entropy= -23.36491870 ML energy(sigma->0) = -23.36491870 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8556 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.364919 see above + kinetic energy EKIN = 0.245042 + kin. lattice EKIN_LAT= 0.000000 (temperature 947.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.119877 eV + + + +--------------------------------------- Ionic step 713 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09199 4.17933 4.14929 0.00109 -0.00062 -0.00614 + in kB 419.59005 428.54548 425.46530 0.11186 -0.06353 -0.62964 + external pressure = 424.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.55 kB + total pressure = 442.08 kB + Total+kin. 444.085 456.217 425.935 -21.768 -3.114 0.804 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.76059 0.20369 1.41718 -0.841984 -0.090774 0.499658 + 0.43988 1.44607 0.20910 0.841984 0.090774 -0.499658 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38042360 eV + + ML energy without entropy= -23.38042360 ML energy(sigma->0) = -23.38042360 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8568 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.380424 see above + kinetic energy EKIN = 0.258914 + kin. lattice EKIN_LAT= 0.000000 (temperature 1001.52 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.121510 eV + + + +--------------------------------------- Ionic step 714 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12797 4.16546 4.14553 0.00285 -0.00226 -0.00466 + in kB 423.27962 427.12390 425.07987 0.29191 -0.23196 -0.47818 + external pressure = 425.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.88 kB + total pressure = 443.04 kB + Total+kin. 449.187 454.700 425.222 -22.502 -1.733 0.110 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.74864 0.21116 1.41731 -0.633545 -0.316124 0.510195 + 0.44552 1.43467 0.21007 0.633545 0.316124 -0.510195 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38913633 eV + + ML energy without entropy= -23.38913633 ML energy(sigma->0) = -23.38913633 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8580 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389136 see above + kinetic energy EKIN = 0.257067 + kin. lattice EKIN_LAT= 0.000000 (temperature 994.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.132070 eV + + + +--------------------------------------- Ionic step 715 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15520 4.14123 4.14581 0.00325 -0.00390 -0.00302 + in kB 426.07134 424.63861 425.10836 0.33282 -0.39969 -0.30999 + external pressure = 425.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.32 kB + total pressure = 442.59 kB + Total+kin. 451.091 451.521 425.167 -23.029 0.093 -1.223 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.73731 0.21889 1.41793 -0.423050 -0.539776 0.504500 + 0.45186 1.42366 0.21020 0.423050 0.539776 -0.504500 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39069419 eV + + ML energy without entropy= -23.39069419 ML energy(sigma->0) = -23.39069419 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8592 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390694 see above + kinetic energy EKIN = 0.254400 + kin. lattice EKIN_LAT= 0.000000 (temperature 984.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.136294 eV + + + +--------------------------------------- Ionic step 716 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17383 4.10845 4.14826 0.00219 -0.00544 -0.00140 + in kB 427.98225 421.27738 425.36024 0.22478 -0.55779 -0.14403 + external pressure = 424.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.49 kB + total pressure = 442.36 kB + Total+kin. 455.280 446.374 425.427 -22.464 -0.022 -1.243 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.72531 0.22584 1.41859 -0.204273 -0.752954 0.497357 + 0.45819 1.41266 0.21030 0.204273 0.752954 -0.497357 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38513168 eV + + ML energy without entropy= -23.38513168 ML energy(sigma->0) = -23.38513168 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8604 0 + IONSTEP: cpu time 0.0004: real time 0.0016 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.385132 see above + kinetic energy EKIN = 0.242419 + kin. lattice EKIN_LAT= 0.000000 (temperature 937.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.142713 eV + + + +--------------------------------------- Ionic step 717 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18215 4.07113 4.15360 -0.00018 -0.00661 0.00009 + in kB 428.83447 417.45121 425.90759 -0.01855 -0.67805 0.00883 + external pressure = 424.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.72 kB + total pressure = 439.79 kB + Total+kin. 455.576 437.708 426.075 -20.370 1.144 -1.971 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.71356 0.23204 1.41928 0.013383 -0.943048 0.478928 + 0.46468 1.40276 0.20949 -0.013383 0.943048 -0.478928 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37394596 eV + + ML energy without entropy= -23.37394596 ML energy(sigma->0) = -23.37394596 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0049 + RANDOM_SEED = 688344966 8616 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373946 see above + kinetic energy EKIN = 0.229634 + kin. lattice EKIN_LAT= 0.000000 (temperature 888.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.144312 eV + + + +--------------------------------------- Ionic step 718 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17959 4.02970 4.16101 -0.00389 -0.00746 0.00143 + in kB 428.57243 413.20323 426.66706 -0.39928 -0.76480 0.14624 + external pressure = 422.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.71 kB + total pressure = 438.52 kB + Total+kin. 457.503 431.073 426.988 -20.441 1.258 -2.895 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.70152 0.23776 1.42060 0.240620 -1.119464 0.454615 + 0.47175 1.39339 0.20884 -0.240620 1.119464 -0.454615 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35687635 eV + + ML energy without entropy= -23.35687635 ML energy(sigma->0) = -23.35687635 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8628 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.356876 see above + kinetic energy EKIN = 0.221926 + kin. lattice EKIN_LAT= 0.000000 (temperature 858.44 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.134950 eV + + + +--------------------------------------- Ionic step 719 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16571 3.98670 4.17080 -0.00862 -0.00773 0.00242 + in kB 427.14956 408.79373 427.67096 -0.88438 -0.79286 0.24828 + external pressure = 421.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.68 kB + total pressure = 435.89 kB + Total+kin. 455.250 423.956 428.456 -18.285 2.289 -4.426 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.68947 0.24258 1.42249 0.461762 -1.277826 0.415539 + 0.47841 1.38451 0.20753 -0.461762 1.277826 -0.415539 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33526510 eV + + ML energy without entropy= -23.33526510 ML energy(sigma->0) = -23.33526510 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 719( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0060: real time 0.0062 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.8569268E-01 (-0.2010073E+02) + number of electron 16.0000017 magnetization + augmentation part 8.4553000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.46827676 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63535848 + PAW double counting = 2744.30839691 -2762.99334990 + entropy T*S EENTRO = 0.02318295 + eigenvalues EBANDS = 111.49730478 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.24414248 eV + + energy without entropy = -23.26732543 energy(sigma->0) = -23.25187013 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 719( 2) --------------------------------------- + + + EDDAV: cpu time 0.0037: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0039: real time 0.0040 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1007937E+00 (-0.1007909E+00) + number of electron 16.0000017 magnetization + augmentation part 8.4553000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.46827676 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63535848 + PAW double counting = 2744.30839691 -2762.99334990 + entropy T*S EENTRO = 0.02294207 + eigenvalues EBANDS = 111.39675197 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34493617 eV + + energy without entropy = -23.36787824 energy(sigma->0) = -23.35258352 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 719( 3) --------------------------------------- + + + EDDAV: cpu time 0.0040: real time 0.0043 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0042: real time 0.0045 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.8046543E-03 (-0.8046564E-03) + number of electron 16.0000017 magnetization + augmentation part 8.4553000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.46827676 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63535848 + PAW double counting = 2744.30839691 -2762.99334990 + entropy T*S EENTRO = 0.02293839 + eigenvalues EBANDS = 111.39595100 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34574082 eV + + energy without entropy = -23.36867921 energy(sigma->0) = -23.35338695 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 719( 4) --------------------------------------- + + + EDDAV: cpu time 0.0034: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0040: real time 0.0042 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.3144683E-06 (-0.3127317E-06) + number of electron 15.9999996 magnetization + augmentation part 8.4565070 magnetization + + Broyden mixing: + rms(total) = 0.41790E+00 rms(broyden)= 0.38882E+00 + rms(prec ) = 0.75104E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.46827676 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63535848 + PAW double counting = 2744.30839691 -2762.99334990 + entropy T*S EENTRO = 0.02293839 + eigenvalues EBANDS = 111.39595068 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34574113 eV + + energy without entropy = -23.36867952 energy(sigma->0) = -23.35338726 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 719( 5) --------------------------------------- + + + POTLOK: cpu time 0.0016: real time 0.0018 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0074: real time 0.0076 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.1196955E-01 (-0.2100995E-02) + number of electron 15.9999996 magnetization + augmentation part 8.4644640 magnetization + + Broyden mixing: + rms(total) = 0.23488E+00 rms(broyden)= 0.23278E+00 + rms(prec ) = 0.46786E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2430 + 2.2430 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.12529287 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58087998 + PAW double counting = 2750.89455306 -2769.44138978 + entropy T*S EENTRO = 0.02455001 + eigenvalues EBANDS = 110.97968695 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33377158 eV + + energy without entropy = -23.35832159 energy(sigma->0) = -23.34195492 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 719( 6) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0034: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0073: real time 0.0075 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1196996E+00 (-0.8783719E-01) + number of electron 15.9999996 magnetization + augmentation part 8.4700246 magnetization + + Broyden mixing: + rms(total) = 0.44849E+00 rms(broyden)= 0.44730E+00 + rms(prec ) = 0.16764E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2849 + 2.4143 0.1554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.07997463 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58672407 + PAW double counting = 2753.68888384 -2772.18233235 + entropy T*S EENTRO = 0.02574695 + eigenvalues EBANDS = 110.75423985 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.45347122 eV + + energy without entropy = -23.47921816 energy(sigma->0) = -23.46205353 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 719( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0071: real time 0.0074 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.1100478E+00 (-0.8036792E-01) + number of electron 15.9999996 magnetization + augmentation part 8.4664003 magnetization + + Broyden mixing: + rms(total) = 0.35736E-01 rms(broyden)= 0.24884E-01 + rms(prec ) = 0.75378E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2590 + 2.4901 1.1403 0.1466 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.09487791 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59572508 + PAW double counting = 2754.87130276 -2773.36149178 + entropy T*S EENTRO = 0.02580418 + eigenvalues EBANDS = 110.86687321 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34342339 eV + + energy without entropy = -23.36922757 energy(sigma->0) = -23.35202478 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 719( 8) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0041: real time 0.0041 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0080: real time 0.0082 + + eigenvalue-minimisations : 50 + total energy-change (2. order) : 0.2578254E-02 (-0.9704684E-03) + number of electron 15.9999996 magnetization + augmentation part 8.4658755 magnetization + + Broyden mixing: + rms(total) = 0.19938E-01 rms(broyden)= 0.19850E-01 + rms(prec ) = 0.69210E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2192 + 2.4918 1.5575 0.1458 0.6815 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.11009266 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59767119 + PAW double 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0.1718018E-03 (-0.1224514E-03) + number of electron 15.9999996 magnetization + augmentation part 8.4659886 magnetization + + Broyden mixing: + rms(total) = 0.51432E-02 rms(broyden)= 0.48679E-02 + rms(prec ) = 0.76233E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3907 + 2.4938 2.3026 0.1458 1.0226 0.9887 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.76768170 + -Hartree energ DENC = -151.10616569 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59764384 + PAW double counting = 2755.20105437 -2773.68340945 + entropy T*S EENTRO = 0.02572430 + eigenvalues EBANDS = 110.87123823 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34067333 eV + + energy without entropy = -23.36639763 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-444.07694 -451.83762 -443.85304 -1.44736 -1.30369 0.48646 + Hartree 51.17691 48.68272 51.24781 -0.38840 -0.35034 0.13717 + E(xc) -82.81775 -82.86562 -82.81632 0.02256 0.02034 -0.00820 + Local 135.66736 144.15348 135.42524 1.66228 1.49862 -0.57619 + n-local -60.61423 -61.80751 -60.58174 -0.00405 -0.00175 0.00293 + augment 70.68368 71.69145 70.65400 -0.01291 -0.01267 0.00982 + Kinetic 157.32480 158.90074 157.27968 -0.16465 -0.14902 0.06609 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.27509 3.84892 4.28690 -0.33253 -0.29850 0.11809 + in kB 438.36489 394.66559 439.57615 -34.09703 -30.60812 12.10860 + external pressure = 424.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.68 kB + total pressure = 438.89 kB + Total+kin. 466.466 409.828 440.362 -51.498 -27.526 7.435 + + VOLUME and BASIS-vectors are now : + 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----------------------------------------------------------------------------------------------- + -.598E-02 -.266E-01 0.753E-02 -.355E-14 0.000E+00 0.000E+00 0.128E-01 0.896E-02 -.585E-03 -.118E-02 0.173E-01 -.591E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.68947 0.24258 1.42249 0.596402 -1.370815 0.537581 + 0.47841 1.38451 0.20753 -0.590710 1.370480 -0.536551 + ----------------------------------------------------------------------------------- + total drift: 0.005692 -0.000334 0.001030 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.34069125 eV + + energy without entropy= -23.36638129 energy(sigma->0) = -23.34925460 + + d Force = 0.2868799E+00[-0.436E+00, 0.101E+01] d Energy = 0.1823011E+00 0.105E+00 + d Force = 0.2860971E+01[-0.808E+01, 0.138E+02] d Ewald = 0.2817572E+01 0.434E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0037 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0112: real time 0.0112 + RANDOM_SEED = 688344966 8640 0 + IONSTEP: cpu time 0.0002: real time 0.0001 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.340691 see above + kinetic energy EKIN = 0.197430 + kin. lattice EKIN_LAT= 0.000000 (temperature 763.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143261 eV + + maximum distance moved by ions : 0.49E-02 + + + +--------------------------------------- Ionic step 720 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14280 3.94608 4.18138 -0.01386 -0.00744 0.00298 + in kB 424.79982 404.62896 428.75587 -1.42134 -0.76284 0.30527 + external pressure = 419.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.40 kB + total pressure = 431.80 kB + Total+kin. 449.260 416.066 430.063 -14.588 2.383 -5.343 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.67799 0.24635 1.42509 0.663836 -1.410997 0.366657 + 0.48415 1.37658 0.20609 -0.663836 1.410997 -0.366657 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31142208 eV + + ML energy without entropy= -23.31142208 ML energy(sigma->0) = -23.31142208 + + MLFF: cpu time 0.0038: real time 0.0041 + LOOP+: cpu time 0.0853: real time 0.0889 + RANDOM_SEED = 688344966 8652 0 + IONSTEP: cpu time 0.0005: real time 0.0007 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.311422 see above + kinetic energy EKIN = 0.167821 + kin. lattice EKIN_LAT= 0.000000 (temperature 649.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143601 eV + + + +--------------------------------------- Ionic step 721 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11216 3.90996 4.19117 -0.01940 -0.00685 0.00324 + in kB 421.65864 400.92445 429.76026 -1.98876 -0.70260 0.33195 + external pressure = 417.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.61 kB + total pressure = 428.06 kB + Total+kin. 443.507 409.653 431.021 -11.564 1.648 -4.916 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 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LOOP+: cpu time 0.0038: real time 0.0041 + RANDOM_SEED = 688344966 8664 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.286292 see above + kinetic energy EKIN = 0.143094 + kin. lattice EKIN_LAT= 0.000000 (temperature 553.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143198 eV + + + +--------------------------------------- Ionic step 722 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07536 3.87889 4.20009 -0.02500 -0.00603 0.00325 + in kB 417.88506 397.73929 430.67401 -2.56382 -0.61872 0.33297 + external pressure = 415.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.00 kB + total pressure = 424.44 kB + Total+kin. 437.300 404.045 431.963 -9.512 1.200 -4.669 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.65662 0.25039 1.43036 1.026399 -1.606533 0.272277 + 0.49411 1.36298 0.20352 -1.026399 1.606533 -0.272277 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26081237 eV + + ML energy without entropy= -23.26081237 ML energy(sigma->0) = -23.26081237 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8676 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.260812 see above + kinetic energy EKIN = 0.117709 + kin. lattice EKIN_LAT= 0.000000 (temperature 455.32 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.143103 eV + + + +--------------------------------------- Ionic step 723 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03335 3.86063 4.20730 -0.03015 -0.00506 0.00311 + in kB 413.57680 395.86695 431.41343 -3.09159 -0.51860 0.31840 + external pressure = 413.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.24 kB + total pressure = 420.86 kB + Total+kin. 431.309 398.759 432.513 -6.195 0.516 -4.032 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.64641 0.25076 1.43270 1.187674 -1.656834 0.227770 + 0.49802 1.35858 0.20213 -1.187674 1.656834 -0.227770 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23834025 eV + + ML energy without entropy= -23.23834025 ML energy(sigma->0) = -23.23834025 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8688 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.238340 see above + kinetic energy EKIN = 0.093107 + kin. lattice EKIN_LAT= 0.000000 (temperature 360.15 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.145233 eV + + + +--------------------------------------- Ionic step 724 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99114 3.85300 4.21347 -0.03442 -0.00374 0.00260 + in kB 409.24869 395.08447 432.04688 -3.52948 -0.38388 0.26703 + external pressure = 412.13 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.63 kB + total pressure = 417.75 kB + Total+kin. 423.051 396.459 433.751 -3.952 0.274 -4.294 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.63726 0.25008 1.43536 1.325949 -1.679315 0.171583 + 0.50105 1.35562 0.20003 -1.325949 1.679315 -0.171583 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.22013981 eV + + ML energy without entropy= -23.22013981 ML energy(sigma->0) = -23.22013981 + + MLFF: cpu time 0.0033: real time 0.0035 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 8700 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.220140 see above + kinetic energy EKIN = 0.072758 + kin. lattice EKIN_LAT= 0.000000 (temperature 281.44 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.147382 eV + + + +--------------------------------------- Ionic step 725 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95187 3.85536 4.21797 -0.03758 -0.00234 0.00184 + in kB 405.22178 395.32563 432.50805 -3.85357 -0.23995 0.18829 + external pressure = 411.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.44 kB + total pressure = 415.46 kB + Total+kin. 415.447 396.418 434.509 -2.202 -0.297 -3.828 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.62922 0.24820 1.43810 1.440052 -1.677179 0.110753 + 0.50311 1.35366 0.19759 -1.440052 1.677179 -0.110753 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20678624 eV + + ML energy without entropy= -23.20678624 ML energy(sigma->0) = -23.20678624 + + MLFF: cpu time 0.0034: real time 0.0036 + LOOP+: cpu time 0.0039: real time 0.0041 + RANDOM_SEED = 688344966 8712 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.206786 see above + kinetic energy EKIN = 0.056739 + kin. lattice EKIN_LAT= 0.000000 (temperature 219.48 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.150047 eV + + + +--------------------------------------- Ionic step 726 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91964 3.87090 4.22021 -0.03911 -0.00097 0.00086 + in kB 401.91735 396.92000 432.73767 -4.00985 -0.09897 0.08777 + external pressure = 410.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.52 kB + total pressure = 414.04 kB + Total+kin. 408.855 398.332 434.948 -0.921 -1.479 -3.326 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.62241 0.24512 1.44125 1.525110 -1.642743 0.047940 + 0.50380 1.35348 0.19537 -1.525110 1.642743 -0.047940 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20090157 eV + + ML energy without entropy= -23.20090157 ML energy(sigma->0) = -23.20090157 + + MLFF: cpu time 0.0031: real time 0.0035 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 8724 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.200902 see above + kinetic energy EKIN = 0.046345 + kin. lattice EKIN_LAT= 0.000000 (temperature 179.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.154557 eV + + + +--------------------------------------- Ionic step 727 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89548 3.89469 4.22047 -0.03924 0.00025 -0.00025 + in kB 399.43958 399.35880 432.76409 -4.02409 0.02604 -0.02599 + external pressure = 410.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.96 kB + total pressure = 413.48 kB + Total+kin. 404.118 401.416 434.899 -1.290 -2.041 -2.526 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.61681 0.24172 1.44442 1.584535 -1.586434 -0.013357 + 0.50338 1.35499 0.19328 -1.584535 1.586434 0.013357 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20087299 eV + + ML energy without entropy= -23.20087299 ML energy(sigma->0) = -23.20087299 + + MLFF: cpu time 0.0033: real time 0.0035 + LOOP+: cpu time 0.0038: real time 0.0040 + RANDOM_SEED = 688344966 8736 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.200873 see above + kinetic energy EKIN = 0.046387 + kin. lattice EKIN_LAT= 0.000000 (temperature 179.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.154486 eV + + + +--------------------------------------- Ionic step 728 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.88099 3.92741 4.21849 -0.03784 0.00146 -0.00164 + in kB 397.95386 402.71391 432.56074 -3.88059 0.14954 -0.16799 + external pressure = 411.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.55 kB + total pressure = 414.63 kB + Total+kin. 401.246 407.211 435.428 -1.223 -3.441 -2.256 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.61241 0.23675 1.44835 1.617394 -1.503446 -0.082202 + 0.50171 1.35737 0.19131 -1.617394 1.503446 0.082202 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20754987 eV + + ML energy without entropy= -23.20754987 ML energy(sigma->0) = -23.20754987 + + MLFF: cpu time 0.0034: real time 0.0036 + LOOP+: cpu time 0.0039: real time 0.0040 + RANDOM_SEED = 688344966 8748 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.207550 see above + kinetic energy EKIN = 0.051085 + kin. lattice EKIN_LAT= 0.000000 (temperature 197.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156465 eV + + + +--------------------------------------- Ionic step 729 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87715 3.96248 4.21467 -0.03535 0.00240 -0.00299 + in kB 397.56053 406.30978 432.16965 -3.62517 0.24559 -0.30644 + external pressure = 412.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.53 kB + total pressure = 415.54 kB + Total+kin. 399.911 412.209 434.510 -2.374 -3.470 -1.108 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.60944 0.23122 1.45185 1.623432 -1.407056 -0.145204 + 0.49906 1.36039 0.18943 -1.623432 1.407056 0.145204 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21887461 eV + + ML energy without entropy= -23.21887461 ML energy(sigma->0) = -23.21887461 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0040: real time 0.0043 + + +--------------------------------------- Iteration 729( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1913138E+00 (-0.3213274E+01) + number of electron 15.9999996 magnetization + augmentation part 8.4659504 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.30058926 + -Hartree energ DENC = -152.91702775 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62684607 + PAW double counting = 2755.35724375 -2773.83685006 + entropy T*S EENTRO = 0.01367061 + eigenvalues EBANDS = 110.38642431 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.14935955 eV + + energy without entropy = -23.16303016 energy(sigma->0) = -23.15391642 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 729( 2) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0034 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.3681182E-01 (-0.3681052E-01) + number of electron 15.9999996 magnetization + augmentation part 8.4659504 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.30058926 + -Hartree energ DENC = -152.91702775 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62684607 + PAW double counting = 2755.35724375 -2773.83685006 + entropy T*S EENTRO = 0.01358994 + eigenvalues EBANDS = 110.34969317 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18617137 eV + + energy without entropy = -23.19976130 energy(sigma->0) = -23.19070134 + + 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1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18666994 eV + + energy without entropy = -23.20025877 energy(sigma->0) = -23.19119955 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 729( 4) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0039: real time 0.0041 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.8250211E-05 (-0.8248319E-05) + number of electron 16.0000022 magnetization + augmentation part 8.4504330 magnetization + + Broyden mixing: + rms(total) = 0.20792E+00 rms(broyden)= 0.19612E+00 + rms(prec ) = 0.33967E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.30058926 + -Hartree energ DENC = -152.91702775 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62684607 + PAW double counting = 2755.35724375 -2773.83685006 + entropy T*S EENTRO = 0.01358881 + eigenvalues EBANDS = 110.34918748 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18667819 eV + + energy without entropy = -23.20026700 energy(sigma->0) = -23.19120779 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 729( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0074: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.3725778E-03 (-0.3180068E-02) + number of electron 16.0000021 magnetization + augmentation part 8.4554400 magnetization + + Broyden mixing: + rms(total) = 0.13992E+00 rms(broyden)= 0.13918E+00 + rms(prec ) = 0.34338E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2373 + 1.2373 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.30058926 + -Hartree energ DENC = -152.64808288 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60466214 + PAW double counting = 2752.73688424 -2771.24597539 + entropy T*S EENTRO = 0.01316008 + eigenvalues EBANDS = 110.13271268 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18630561 eV + + energy without entropy = -23.19946569 energy(sigma->0) = -23.19069230 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 729( 6) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1390403E-01 (-0.2368777E-01) + number of electron 16.0000022 magnetization + augmentation part 8.4563574 magnetization + + Broyden mixing: + rms(total) = 0.20209E+00 rms(broyden)= 0.20140E+00 + rms(prec ) = 0.68501E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3187 + 2.4915 0.1459 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.30058926 + -Hartree energ DENC = -152.60899447 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60172996 + PAW double counting = 2751.40003455 -2769.93718841 + entropy T*S EENTRO = 0.01304195 + eigenvalues EBANDS = 110.11083326 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.20020964 eV + + energy without entropy = -23.21325159 energy(sigma->0) = -23.20455695 + + 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average eigenvalue GAMMA= 1.2890 + 2.4984 1.2239 0.1446 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.30058926 + -Hartree energ DENC = -152.47063009 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59635261 + PAW double counting = 2746.18606853 -2764.83859418 + entropy T*S EENTRO = 0.01260308 + eigenvalues EBANDS = 110.10908048 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18478604 eV + + energy without entropy = -23.19738913 energy(sigma->0) = -23.18898707 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 729( 8) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 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time 0.0002: real time 0.0002 + MIXING: cpu time 0.0002: real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -451.98446 -448.28458 -437.03148 -5.69055 0.54108 -0.61497 + Hartree 48.22813 49.78421 54.45835 -1.56727 0.14508 -0.16580 + E(xc) -82.84414 -82.86262 -82.92030 0.09201 -0.00863 0.00981 + Local 145.40578 140.34140 125.05089 6.64556 -0.62149 0.70874 + n-local -60.29656 -60.28333 -60.27332 -0.06212 0.00136 -0.00280 + augment 71.03309 71.03910 71.05083 -0.08442 0.00549 -0.00732 + Kinetic 158.70731 158.22794 156.66103 -0.69017 0.05888 -0.06899 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 5.18043 4.89339 3.92726 -1.35696 0.12175 -0.14132 + in kB 531.19785 501.76473 402.69849 -139.14206 12.48427 -14.49073 + external pressure = 478.55 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.53 kB + total pressure = 482.08 kB + Total+kin. 533.548 507.664 405.039 -137.891 8.769 -15.292 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.299E+02 0.261E+02 0.276E+01 0.346E+02 -.303E+02 -.322E+01 -.217E+01 0.201E+01 0.260E+00 0.156E-01 0.812E-02 -.238E-02 + 0.299E+02 -.261E+02 -.276E+01 -.346E+02 0.303E+02 0.322E+01 0.215E+01 -.203E+01 -.257E+00 0.277E-01 0.153E-01 -.396E-02 + ----------------------------------------------------------------------------------------------- + -.180E-01 -.102E-01 0.259E-02 0.000E+00 0.000E+00 0.444E-15 -.175E-01 -.109E-01 0.329E-02 0.434E-01 0.234E-01 -.634E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.60944 0.23122 1.45185 2.517826 -2.116231 -0.199100 + 0.49906 1.36039 0.18943 -2.509962 2.118503 0.198646 + ----------------------------------------------------------------------------------- + total drift: 0.007864 0.002272 -0.000454 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.18430183 eV + + energy without entropy= -23.19687103 energy(sigma->0) = -23.18849156 + + d Force =-0.1708806E+00[-0.290E+00,-0.519E-01] d Energy =-0.1563894E+00-0.145E-01 + d Force =-0.2462526E+01[-0.402E+01,-0.905E+00] d Ewald =-0.2467092E+01 0.457E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0110: real time 0.0110 + RANDOM_SEED = 688344966 8760 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.184302 see above + kinetic energy EKIN = 0.059470 + kin. lattice EKIN_LAT= 0.000000 (temperature 230.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.124832 eV + + maximum distance moved by ions : 0.30E-02 + + + +--------------------------------------- Ionic step 730 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.88771 4.00197 4.20854 -0.03143 0.00313 -0.00429 + in kB 398.64351 410.35895 431.54103 -3.22260 0.32097 -0.44039 + external pressure = 413.51 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.80 kB + total pressure = 418.31 kB + Total+kin. 402.021 419.243 433.679 -4.628 -4.031 0.117 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.60792 0.22476 1.45512 1.592753 -1.286211 -0.206487 + 0.49454 1.36466 0.18750 -1.592753 1.286211 0.206487 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23722204 eV + + ML energy without entropy= -23.23722204 ML energy(sigma->0) = -23.23722204 + + MLFF: cpu time 0.0037: real time 0.0040 + LOOP+: cpu time 0.0759: real time 0.0793 + RANDOM_SEED = 688344966 8772 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.237222 see above + kinetic energy EKIN = 0.076853 + kin. lattice EKIN_LAT= 0.000000 (temperature 297.28 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160369 eV + + + +--------------------------------------- Ionic step 731 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90852 4.04158 4.20119 -0.02672 0.00352 -0.00528 + in kB 400.77753 414.42128 430.78753 -2.73992 0.36051 -0.54101 + external pressure = 415.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.83 kB + total pressure = 421.16 kB + Total+kin. 405.496 425.819 432.157 -6.807 -3.584 0.753 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.60780 0.21758 1.45770 1.533499 -1.147814 -0.256250 + 0.48890 1.36967 0.18590 -1.533499 1.147814 0.256250 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25973193 eV + + ML energy without entropy= -23.25973193 ML energy(sigma->0) = -23.25973193 + + MLFF: cpu time 0.0035: real time 0.0037 + LOOP+: cpu time 0.0041: real time 0.0044 + RANDOM_SEED = 688344966 8784 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.259732 see above + kinetic energy EKIN = 0.099404 + kin. lattice EKIN_LAT= 0.000000 (temperature 384.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160328 eV + + + +--------------------------------------- Ionic step 732 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93905 4.08106 4.19258 -0.02130 0.00360 -0.00595 + in kB 403.90760 418.46969 429.90425 -2.18421 0.36903 -0.60981 + external pressure = 417.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.91 kB + total pressure = 425.34 kB + Total+kin. 411.136 433.986 430.903 -9.989 -3.557 1.231 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.60922 0.20927 1.45991 1.442533 -0.984503 -0.299158 + 0.48207 1.37563 0.18455 -1.442533 0.984503 0.299158 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28625128 eV + + ML energy without entropy= -23.28625128 ML energy(sigma->0) = -23.28625128 + + MLFF: cpu time 0.0032: real time 0.0037 + LOOP+: cpu time 0.0037: real time 0.0042 + RANDOM_SEED = 688344966 8796 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.286251 see above + kinetic energy EKIN = 0.125664 + kin. lattice EKIN_LAT= 0.000000 (temperature 486.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160588 eV + + + +--------------------------------------- Ionic step 733 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97218 4.11617 4.18351 -0.01594 0.00341 -0.00637 + in kB 407.30513 422.06940 428.97485 -1.63482 0.34989 -0.65300 + external pressure = 419.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.32 kB + total pressure = 428.77 kB + Total+kin. 415.881 440.483 429.945 -11.500 -3.724 1.053 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.61152 0.20005 1.46234 1.335549 -0.805477 -0.338438 + 0.47483 1.38188 0.18373 -1.335549 0.805477 0.338438 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31232827 eV + + ML energy without entropy= -23.31232827 ML energy(sigma->0) = -23.31232827 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 8808 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.312328 see above + kinetic energy EKIN = 0.150508 + kin. lattice EKIN_LAT= 0.000000 (temperature 582.19 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.161820 eV + + + +--------------------------------------- Ionic step 734 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00932 4.14472 4.17391 -0.01080 0.00297 -0.00651 + in kB 411.11261 424.99732 427.99008 -1.10739 0.30483 -0.66761 + external pressure = 421.37 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.33 kB + total pressure = 432.69 kB + Total+kin. 422.920 446.246 428.916 -13.857 -4.024 1.505 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.61475 0.18994 1.46469 1.203940 -0.612488 -0.377375 + 0.46651 1.38829 0.18288 -1.203940 0.612488 0.377375 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33755523 eV + + ML energy without entropy= -23.33755523 ML energy(sigma->0) = -23.33755523 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8820 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.337555 see above + kinetic energy EKIN = 0.178559 + kin. lattice EKIN_LAT= 0.000000 (temperature 690.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158996 eV + + + +--------------------------------------- Ionic step 735 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04859 4.16466 4.16423 -0.00625 0.00227 -0.00631 + in kB 415.13943 427.04180 426.99794 -0.64057 0.23268 -0.64720 + external pressure = 423.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.18 kB + total pressure = 436.24 kB + Total+kin. 430.880 450.083 427.747 -15.952 -3.783 2.547 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.61888 0.17913 1.46628 1.046950 -0.412009 -0.416145 + 0.45708 1.39450 0.18130 -1.046950 0.412009 0.416145 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36028211 eV + + ML energy without entropy= -23.36028211 ML energy(sigma->0) = -23.36028211 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8832 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360282 see above + kinetic energy EKIN = 0.204327 + kin. lattice EKIN_LAT= 0.000000 (temperature 790.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.155955 eV + + + +--------------------------------------- Ionic step 736 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08573 4.17580 4.15529 -0.00252 0.00124 -0.00576 + in kB 418.94825 428.18416 426.08104 -0.25872 0.12725 -0.59100 + external pressure = 424.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.79 kB + total pressure = 439.19 kB + Total+kin. 437.755 453.057 426.766 -17.826 -3.858 2.767 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.62339 0.16800 1.46778 0.873371 -0.201427 -0.453181 + 0.44676 1.40111 0.17976 -0.873371 0.201427 0.453181 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37864271 eV + + ML energy without entropy= -23.37864271 ML energy(sigma->0) = -23.37864271 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8844 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378643 see above + kinetic energy EKIN = 0.223280 + kin. lattice EKIN_LAT= 0.000000 (temperature 863.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.155362 eV + + + +--------------------------------------- Ionic step 737 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11928 4.17715 4.14801 0.00012 -0.00008 -0.00481 + in kB 422.38812 428.32263 425.33443 0.01182 -0.00822 -0.49324 + external pressure = 425.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.77 kB + total pressure = 441.12 kB + Total+kin. 444.338 453.185 425.829 -19.728 -3.371 2.679 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.62852 0.15711 1.46897 0.682449 0.011871 -0.484546 + 0.43573 1.40811 0.17837 -0.682449 -0.011871 0.484546 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39170180 eV + + ML energy without entropy= -23.39170180 ML energy(sigma->0) = -23.39170180 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8856 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.391702 see above + kinetic energy EKIN = 0.239660 + kin. lattice EKIN_LAT= 0.000000 (temperature 927.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.152042 eV + + + +--------------------------------------- Ionic step 738 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14662 4.16843 4.14429 0.00158 -0.00165 -0.00345 + in kB 425.19186 427.42835 424.95276 0.16196 -0.16876 -0.35380 + external pressure = 425.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.05 kB + total pressure = 442.90 kB + Total+kin. 450.056 453.583 425.075 -21.524 -1.584 1.382 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.63376 0.14616 1.46925 0.479358 0.232390 -0.498560 + 0.42389 1.41561 0.17751 -0.479358 -0.232390 0.498560 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39880703 eV + + ML energy without entropy= -23.39880703 ML energy(sigma->0) = -23.39880703 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8868 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.398807 see above + kinetic energy EKIN = 0.249168 + kin. lattice EKIN_LAT= 0.000000 (temperature 963.82 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.149639 eV + + + +--------------------------------------- Ionic step 739 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16609 4.15047 4.14453 0.00168 -0.00316 -0.00188 + in kB 427.18799 425.58641 424.97762 0.17187 -0.32434 -0.19247 + external pressure = 425.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 17.06 kB + total pressure = 442.98 kB + Total+kin. 454.108 449.817 425.008 -21.417 0.260 -0.355 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.63934 0.13547 1.46881 0.266402 0.443702 -0.494670 + 0.41163 1.42261 0.17740 -0.266402 -0.443702 0.494670 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39964169 eV + + ML energy without entropy= -23.39964169 ML energy(sigma->0) = -23.39964169 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 8880 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399642 see above + kinetic energy EKIN = 0.239568 + kin. lattice EKIN_LAT= 0.000000 (temperature 926.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160074 eV + + + +--------------------------------------- Ionic step 740 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17612 4.12470 4.14814 0.00055 -0.00449 -0.00040 + in kB 428.21650 422.94447 425.34732 0.05610 -0.46055 -0.04081 + external pressure = 425.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.73 kB + total pressure = 441.23 kB + Total+kin. 453.023 445.175 425.486 -20.341 1.294 -1.625 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.64505 0.12533 1.46799 0.059505 0.646041 -0.478452 + 0.40003 1.42947 0.17792 -0.059505 -0.646041 0.478452 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39384946 eV + + ML energy without entropy= -23.39384946 ML energy(sigma->0) = -23.39384946 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8892 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393849 see above + kinetic energy EKIN = 0.223016 + kin. lattice EKIN_LAT= 0.000000 (temperature 862.66 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.170834 eV + + + +--------------------------------------- Ionic step 741 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17710 4.09369 4.15406 -0.00175 -0.00551 0.00092 + in kB 428.31684 419.76458 425.95471 -0.17994 -0.56489 0.09402 + external pressure = 424.68 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.80 kB + total pressure = 439.48 kB + Total+kin. 453.445 438.675 426.318 -18.886 1.925 -1.885 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.65064 0.11594 1.46649 -0.147409 0.831326 -0.454914 + 0.38828 1.43573 0.17833 0.147409 -0.831326 0.454914 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38241950 eV + + ML energy without entropy= -23.38241950 ML energy(sigma->0) = -23.38241950 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8904 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382419 see above + kinetic energy EKIN = 0.212960 + kin. lattice EKIN_LAT= 0.000000 (temperature 823.76 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.169459 eV + + + +--------------------------------------- Ionic step 742 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16910 4.05675 4.16203 -0.00514 -0.00624 0.00199 + in kB 427.49669 415.97657 426.77194 -0.52727 -0.63979 0.20431 + external pressure = 423.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.33 kB + total pressure = 437.74 kB + Total+kin. 451.879 433.961 427.384 -18.844 2.457 -2.276 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.65643 0.10683 1.46451 -0.352136 1.010797 -0.425037 + 0.37684 1.44191 0.17879 0.352136 -1.010797 0.425037 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36510128 eV + + ML energy without entropy= -23.36510128 ML energy(sigma->0) = -23.36510128 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8916 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.365101 see above + kinetic energy EKIN = 0.197767 + kin. lattice EKIN_LAT= 0.000000 (temperature 764.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.167334 eV + + + +--------------------------------------- Ionic step 743 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15242 4.01913 4.17163 -0.00933 -0.00643 0.00272 + in kB 425.78690 412.11856 427.75578 -0.95644 -0.65942 0.27874 + external pressure = 421.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.79 kB + total pressure = 434.68 kB + Total+kin. 449.439 425.757 428.849 -16.269 3.043 -3.123 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.66138 0.09901 1.46194 -0.547825 1.166011 -0.383131 + 0.36523 1.44746 0.17967 0.547825 -1.166011 0.383131 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34448543 eV + + ML energy without entropy= -23.34448543 ML energy(sigma->0) = -23.34448543 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 743( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.7111199E-01 (-0.1878791E+02) + number of electron 16.0000022 magnetization + augmentation part 8.4564570 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.95810837 + -Hartree energ DENC = -151.32621666 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63241898 + PAW double counting = 2745.33248580 -2763.99094362 + entropy T*S EENTRO = 0.02529818 + eigenvalues EBANDS = 111.50869777 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.25544517 eV + + energy without entropy = -23.28074334 energy(sigma->0) = -23.26387789 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 743( 2) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.9876384E-01 (-0.9875876E-01) + number of electron 16.0000022 magnetization + augmentation part 8.4564570 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.95810837 + -Hartree energ DENC = -151.32621666 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63241898 + PAW double counting = 2745.33248580 -2763.99094362 + entropy T*S EENTRO = 0.02525609 + eigenvalues EBANDS = 111.40997602 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35420900 eV + + energy without entropy = -23.37946509 energy(sigma->0) = -23.36262770 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 743( 3) --------------------------------------- + + + EDDAV: cpu time 0.0037: real time 0.0041 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0042 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.7874308E-03 (-0.7874294E-03) + number of electron 16.0000022 magnetization + augmentation part 8.4564570 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.95810837 + -Hartree energ DENC = -151.32621666 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63241898 + PAW double counting = 2745.33248580 -2763.99094362 + entropy T*S EENTRO = 0.02525444 + eigenvalues EBANDS = 111.40919024 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35499643 eV + + energy without entropy = -23.38025087 energy(sigma->0) = -23.36341458 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 743( 4) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0040 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2228551E-06 (-0.2243243E-06) + number of electron 16.0000016 magnetization + augmentation part 8.4581649 magnetization + + Broyden mixing: + rms(total) = 0.40130E+00 rms(broyden)= 0.37232E+00 + rms(prec ) = 0.72825E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.95810837 + -Hartree energ DENC = -151.32621666 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63241898 + PAW double counting = 2745.33248580 -2763.99094362 + entropy T*S EENTRO = 0.02525444 + eigenvalues EBANDS = 111.40919002 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35499666 eV + + energy without entropy = -23.38025109 energy(sigma->0) = -23.36341480 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 743( 5) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0073: real time 0.0075 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.1171212E-01 (-0.2091951E-02) + number of electron 16.0000016 magnetization + augmentation part 8.4655117 magnetization + + Broyden mixing: + rms(total) = 0.22598E+00 rms(broyden)= 0.22391E+00 + rms(prec ) = 0.46010E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1987 + 2.1987 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.95810837 + -Hartree energ DENC = -151.01415827 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58151449 + PAW double counting = 2751.70904401 -2770.24052403 + entropy T*S EENTRO = 0.02574566 + eigenvalues EBANDS = 111.03227919 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34328454 eV + + energy without entropy = -23.36903020 energy(sigma->0) = -23.35186642 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 743( 6) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1283560E+00 (-0.9501998E-01) + number of electron 16.0000016 magnetization + augmentation part 8.4717077 magnetization + + Broyden mixing: + rms(total) = 0.46782E+00 rms(broyden)= 0.46658E+00 + rms(prec ) = 0.17444E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2895 + 2.4255 0.1536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.95810837 + -Hartree energ DENC = -150.98044536 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58624220 + PAW double counting = 2754.57047974 -2773.05544688 + entropy T*S EENTRO = 0.02482335 + eigenvalues EBANDS = 110.81989206 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.47164049 eV + + energy without entropy = -23.49646384 energy(sigma->0) = -23.47991494 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 743( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0034: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0070: real time 0.0074 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.1187912E+00 (-0.8614206E-01) + number of electron 16.0000016 magnetization + augmentation part 8.4672387 magnetization + + Broyden mixing: + rms(total) = 0.36441E-01 rms(broyden)= 0.25138E-01 + rms(prec ) = 0.70910E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1728 + 2.4687 0.9030 0.1468 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.95810837 + -Hartree energ DENC = -151.00153796 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59670545 + PAW double counting = 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(-0.1039532E-02) + number of electron 16.0000016 magnetization + augmentation part 8.4670387 magnetization + + Broyden mixing: + rms(total) = 0.17575E-01 rms(broyden)= 0.17433E-01 + rms(prec ) = 0.57490E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1513 + 2.4786 1.3681 0.1461 0.6122 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.95810837 + -Hartree energ DENC = -151.00938101 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59772122 + PAW double counting = 2756.35374918 -2774.82985016 + entropy T*S EENTRO = 0.02485374 + eigenvalues EBANDS = 110.94995333 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35013930 eV + + energy without entropy = -23.37499304 energy(sigma->0) = -23.35842388 + 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0.52811 + Hartree 50.85249 49.04508 51.11142 -0.41868 -0.29578 0.14809 + E(xc) -82.81777 -82.85901 -82.81152 0.02425 0.01721 -0.00883 + Local 136.77298 142.95453 135.88290 1.79322 1.26371 -0.62328 + n-local -60.78857 -61.74392 -60.64920 -0.00074 -0.00072 0.00222 + augment 70.77637 71.59118 70.65471 -0.01465 -0.01214 0.01035 + Kinetic 157.48851 158.69370 157.31333 -0.17832 -0.12832 0.07095 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.20724 3.82798 4.26778 -0.35870 -0.25353 0.12762 + in kB 431.40764 392.51858 437.61496 -36.78080 -25.99707 13.08606 + external pressure = 420.51 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.79 kB + total pressure = 433.31 kB + Total+kin. 455.060 406.157 438.709 -52.094 -22.294 9.684 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 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0.000E+00 -.558E-01 -.285E-01 -.578E-02 0.724E-01 0.470E-01 0.179E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.66138 0.09901 1.46194 -0.685432 1.254617 -0.491353 + 0.36523 1.44746 0.17967 0.686840 -1.249738 0.488960 + ----------------------------------------------------------------------------------- + total drift: 0.001408 0.004880 -0.002393 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.35005591 eV + + energy without entropy= -23.37500019 energy(sigma->0) = -23.35837067 + + d Force = 0.2575292E+00[-0.412E+00, 0.927E+00] d Energy = 0.1657541E+00 0.918E-01 + d Force = 0.2689555E+01[-0.762E+01, 0.130E+02] d Ewald = 0.2657519E+01 0.320E-01 + + 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(eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12686 3.98256 4.18187 -0.01422 -0.00615 0.00312 + in kB 423.16507 408.36892 428.80617 -1.45843 -0.63065 0.31963 + external pressure = 420.11 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.96 kB + total pressure = 432.08 kB + Total+kin. 447.308 418.754 430.173 -14.532 3.101 -3.936 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.66591 0.09215 1.45924 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kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.159981 eV + + + +--------------------------------------- Ionic step 745 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09539 3.94786 4.19110 -0.01939 -0.00573 0.00328 + in kB 419.93903 404.81119 429.75288 -1.98856 -0.58706 0.33657 + external pressure = 418.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.10 kB + total pressure = 428.27 kB + Total+kin. 441.231 412.729 430.841 -12.364 2.283 -2.818 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 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0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.295712 see above + kinetic energy EKIN = 0.133948 + kin. lattice EKIN_LAT= 0.000000 (temperature 518.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.161764 eV + + + +--------------------------------------- Ionic step 746 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05871 3.91766 4.19984 -0.02463 -0.00497 0.00316 + in kB 416.17768 401.71434 430.64900 -2.52587 -0.51008 0.32417 + external pressure = 416.18 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.28 kB + total pressure = 424.46 kB + Total+kin. 434.339 407.063 431.987 -10.489 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free energy ML TOTEN = -23.27040103 eV + + ML energy without entropy= -23.27040103 ML energy(sigma->0) = -23.27040103 + + MLFF: cpu time 0.0032: real time 0.0037 + LOOP+: cpu time 0.0037: real time 0.0042 + RANDOM_SEED = 688344966 8964 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.270401 see above + kinetic energy EKIN = 0.113362 + kin. lattice EKIN_LAT= 0.000000 (temperature 438.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.157039 eV + + + +--------------------------------------- Ionic step 747 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02043 3.89123 4.20790 -0.02964 -0.00388 0.00268 + in kB 412.25229 399.00457 431.47561 -3.03906 -0.39782 0.27471 + external pressure = 414.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.30 kB + total pressure = 421.54 kB + Total+kin. 428.440 402.814 433.375 -8.465 2.292 -3.493 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.67617 0.07669 1.45088 -1.224872 1.581347 -0.185371 + 0.32147 1.46217 0.18508 1.224872 -1.581347 0.185371 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24618920 eV + + ML energy without entropy= -23.24618920 ML energy(sigma->0) = -23.24618920 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8976 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.246189 see above + kinetic energy EKIN = 0.093177 + kin. lattice EKIN_LAT= 0.000000 (temperature 360.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153013 eV + + + +--------------------------------------- Ionic step 748 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98427 3.87473 4.21419 -0.03374 -0.00249 0.00186 + in kB 408.54474 397.31268 432.12047 -3.45986 -0.25515 0.19062 + external pressure = 412.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.59 kB + total pressure = 418.25 kB + Total+kin. 421.204 398.896 434.652 -5.849 1.732 -3.383 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.67749 0.07371 1.44733 -1.342993 1.627027 -0.118597 + 0.31233 1.46350 0.18720 1.342993 -1.627027 0.118597 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.22669269 eV + + ML energy without entropy= -23.22669269 ML energy(sigma->0) = -23.22669269 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 8988 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.226693 see above + kinetic energy EKIN = 0.071393 + kin. lattice EKIN_LAT= 0.000000 (temperature 276.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.155300 eV + + + +--------------------------------------- Ionic step 749 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95110 3.86894 4.21815 -0.03681 -0.00120 0.00098 + in kB 405.14322 396.71808 432.52673 -3.77454 -0.12339 0.10013 + external pressure = 411.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.29 kB + total pressure = 415.75 kB + Total+kin. 415.457 397.168 434.640 -3.926 0.737 -2.376 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.67781 0.07197 1.44406 -1.440254 1.644552 -0.058202 + 0.30400 1.46356 0.18908 1.440254 -1.644552 0.058202 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21216843 eV + + ML energy without entropy= -23.21216843 ML energy(sigma->0) = -23.21216843 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9000 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.212168 see above + kinetic energy EKIN = 0.057888 + kin. lattice EKIN_LAT= 0.000000 (temperature 223.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.154280 eV + + + +--------------------------------------- Ionic step 750 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92171 3.87980 4.21975 -0.03837 0.00018 -0.00016 + in kB 402.12929 397.83179 432.69047 -3.93395 0.01848 -0.01665 + external pressure = 410.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.85 kB + total pressure = 414.73 kB + Total+kin. 410.801 398.178 435.212 -2.348 -0.746 -2.422 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.67713 0.07246 1.44073 -1.518635 1.620831 0.009066 + 0.29638 1.46211 0.19151 1.518635 -1.620831 -0.009066 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20522316 eV + + ML energy without entropy= -23.20522316 ML energy(sigma->0) = -23.20522316 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9012 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.205223 see above + kinetic energy EKIN = 0.053532 + kin. lattice EKIN_LAT= 0.000000 (temperature 207.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.151691 eV + + + +--------------------------------------- Ionic step 751 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89886 3.89987 4.21917 -0.03863 0.00149 -0.00149 + in kB 399.78660 399.88992 432.63121 -3.96079 0.15271 -0.15309 + external pressure = 410.77 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.58 kB + total pressure = 414.35 kB + Total+kin. 406.402 401.306 435.350 -1.601 -1.584 -1.789 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.67561 0.07383 1.43726 -1.575510 1.573061 0.078807 + 0.28988 1.45934 0.19402 1.575510 -1.573061 -0.078807 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20387154 eV + + ML energy without entropy= -23.20387154 ML energy(sigma->0) = -23.20387154 + + MLFF: cpu time 0.0035: real time 0.0036 + LOOP+: cpu time 0.0040: real time 0.0041 + RANDOM_SEED = 688344966 9024 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.203872 see above + kinetic energy EKIN = 0.050438 + kin. lattice EKIN_LAT= 0.000000 (temperature 195.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.153433 eV + + + +--------------------------------------- Ionic step 752 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.88281 3.92707 4.21655 -0.03771 0.00263 -0.00294 + in kB 398.14055 402.67962 432.36246 -3.86725 0.26971 -0.30138 + external pressure = 411.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.42 kB + total pressure = 414.48 kB + Total+kin. 402.984 405.397 435.061 -2.328 -2.370 -1.067 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.67350 0.07676 1.43372 -1.613064 1.504283 0.147911 + 0.28457 1.45623 0.19639 1.613064 -1.504283 -0.147911 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20739241 eV + + ML energy without entropy= -23.20739241 ML energy(sigma->0) = -23.20739241 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9036 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.207392 see above + kinetic energy EKIN = 0.050316 + kin. lattice EKIN_LAT= 0.000000 (temperature 194.63 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.157077 eV + + + +--------------------------------------- Ionic step 753 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87908 3.96017 4.21159 -0.03536 0.00359 -0.00443 + in kB 397.75821 406.07372 431.85389 -3.62615 0.36840 -0.45455 + external pressure = 411.90 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.64 kB + total pressure = 415.53 kB + Total+kin. 400.948 410.865 434.791 -3.586 -3.167 0.539 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.67040 0.08095 1.42963 -1.619161 1.413732 0.216312 + 0.28112 1.45238 0.19813 1.619161 -1.413732 -0.216312 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21748694 eV + + ML energy without entropy= -23.21748694 ML energy(sigma->0) = -23.21748694 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 753( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2037832E+00 (-0.3275086E+01) + number of electron 16.0000016 magnetization + augmentation part 8.4669725 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.26988409 + -Hartree energ DENC = -152.97597687 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62915671 + PAW double counting = 2756.55997216 -2775.02774985 + entropy T*S EENTRO = 0.01407775 + eigenvalues EBANDS = 110.40312534 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.14635607 eV + + energy without entropy = -23.16043383 energy(sigma->0) = -23.15104866 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 753( 2) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.3689087E-01 (-0.3688910E-01) + number of electron 16.0000016 magnetization + augmentation part 8.4669725 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.26988409 + -Hartree energ DENC = -152.97597687 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62915671 + PAW double counting = 2756.55997216 -2775.02774985 + entropy T*S EENTRO = 0.01397082 + eigenvalues EBANDS = 110.36634141 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18324694 eV + + energy without entropy = -23.19721776 energy(sigma->0) = -23.18790388 + + 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1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18380119 eV + + energy without entropy = -23.19777084 energy(sigma->0) = -23.18845774 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 753( 4) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0038 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1069992E-04 (-0.1070055E-04) + number of electron 16.0000019 magnetization + augmentation part 8.4496909 magnetization + + Broyden mixing: + rms(total) = 0.20656E+00 rms(broyden)= 0.19440E+00 + rms(prec ) = 0.34525E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.26988409 + -Hartree energ DENC = -152.97597687 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62915671 + PAW double counting = 2756.55997216 -2775.02774985 + entropy T*S EENTRO = 0.01396962 + eigenvalues EBANDS = 110.36577765 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18381189 eV + + energy without entropy = -23.19778152 energy(sigma->0) = -23.18846844 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 753( 5) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real 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EENTRO = 0.01337794 + eigenvalues EBANDS = 110.11899532 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19097923 eV + + energy without entropy = -23.20435717 energy(sigma->0) = -23.19543855 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 753( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.3508016E-02 (-0.2304175E-01) + number of electron 16.0000019 magnetization + augmentation part 8.4554914 magnetization + + Broyden mixing: + rms(total) = 0.15597E+00 rms(broyden)= 0.15519E+00 + rms(prec ) = 0.46235E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3292 + 2.5142 0.1442 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.26988409 + -Hartree energ DENC = -152.65772602 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60354567 + PAW double counting = 2752.76963948 -2771.28534113 + entropy T*S EENTRO = 0.01328900 + eigenvalues EBANDS = 110.11808310 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18747122 eV + + energy without entropy = -23.20076022 energy(sigma->0) = -23.19190088 + + 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0.1434 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.26988409 + -Hartree energ DENC = -152.47903503 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59596248 + PAW double counting = 2746.16526237 -2764.81712046 + entropy T*S EENTRO = 0.01270510 + eigenvalues EBANDS = 110.08852202 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18266484 eV + + energy without entropy = -23.19536994 energy(sigma->0) = -23.18689987 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 753( 8) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0028: real time 0.0028 + 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real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -451.84071 -448.32315 -437.10595 -5.70744 0.80984 -0.91436 + Hartree 48.29091 49.76940 54.42551 -1.57117 0.21743 -0.24687 + E(xc) -82.84556 -82.86311 -82.92025 0.09226 -0.01296 0.01466 + Local 145.19965 140.38738 125.15424 6.66337 -0.93100 1.05481 + n-local -60.29134 -60.27772 -60.26302 -0.06244 0.00264 -0.00428 + augment 71.03573 71.03976 71.04665 -0.08378 0.00796 -0.01043 + Kinetic 158.69144 158.23447 156.67229 -0.69112 0.08820 -0.10209 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 5.17139 4.89830 3.94075 -1.36033 0.18210 -0.20856 + in kB 530.27123 502.26800 404.08195 -139.48738 18.67274 -21.38528 + external pressure = 478.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.64 kB + total pressure = 482.51 kB + Total+kin. 533.461 507.059 407.019 -139.448 15.137 -20.392 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.298E+02 -.263E+02 -.412E+01 -.345E+02 0.304E+02 0.480E+01 0.216E+01 -.203E+01 -.385E+00 0.235E-01 0.116E-01 0.629E-02 + -.298E+02 0.263E+02 0.411E+01 0.345E+02 -.304E+02 -.480E+01 -.217E+01 0.203E+01 0.384E+00 0.155E-01 0.508E-02 0.613E-02 + ----------------------------------------------------------------------------------------------- + -.158E-01 -.151E-01 -.860E-02 0.000E+00 0.000E+00 0.000E+00 -.119E-01 -.245E-02 -.732E-03 0.390E-01 0.167E-01 0.124E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.67040 0.08095 1.42963 -2.502880 2.132361 0.297686 + 0.28112 1.45238 0.19813 2.514209 -2.133189 -0.294610 + ----------------------------------------------------------------------------------- + total drift: 0.011329 -0.000828 0.003076 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.18239267 eV + + energy without entropy= -23.19505048 energy(sigma->0) = -23.18661194 + + d Force =-0.1829754E+00[-0.298E+00,-0.679E-01] d Energy =-0.1676632E+00-0.153E-01 + d Force =-0.2688538E+01[-0.416E+01,-0.122E+01] d Ewald =-0.2688224E+01-0.313E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0115: real time 0.0115 + RANDOM_SEED = 688344966 9048 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.182393 see above + kinetic energy EKIN = 0.061711 + kin. lattice EKIN_LAT= 0.000000 (temperature 238.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.120682 eV + + maximum distance moved by ions : 0.34E-02 + + + +--------------------------------------- Ionic step 754 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89236 4.00160 4.20362 -0.03112 0.00434 -0.00588 + in kB 399.12022 410.32115 431.03692 -3.19116 0.44491 -0.60277 + external pressure = 413.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.14 kB + total pressure = 418.63 kB + Total+kin. 402.220 419.685 433.988 -6.314 -4.425 1.950 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.66591 0.08669 1.42548 -1.581400 1.287235 0.284717 + 0.28027 1.44689 0.19978 1.581400 -1.287235 -0.284717 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23702055 eV + + ML energy without entropy= -23.23702055 ML energy(sigma->0) = -23.23702055 + + MLFF: cpu time 0.0037: real time 0.0041 + LOOP+: cpu time 0.0754: real time 0.0795 + RANDOM_SEED = 688344966 9060 0 + IONSTEP: cpu time 0.0006: real time 0.0007 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.237021 see above + kinetic energy EKIN = 0.088202 + kin. lattice EKIN_LAT= 0.000000 (temperature 341.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.148819 eV + + + +--------------------------------------- Ionic step 755 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91487 4.04612 4.19387 -0.02590 0.00472 -0.00709 + in kB 401.42867 414.88607 430.03664 -2.65533 0.48360 -0.72675 + external pressure = 415.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.09 kB + total pressure = 422.54 kB + Total+kin. 405.840 428.939 432.829 -9.037 -4.994 2.758 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.66049 0.09389 1.42126 -1.516602 1.131108 0.346877 + 0.28087 1.44035 0.20077 1.516602 -1.131108 -0.346877 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26132709 eV + + ML energy without entropy= -23.26132709 ML energy(sigma->0) = -23.26132709 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0038: real time 0.0041 + RANDOM_SEED = 688344966 9072 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.261327 see above + kinetic energy EKIN = 0.117091 + kin. lattice EKIN_LAT= 0.000000 (temperature 452.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.144236 eV + + + +--------------------------------------- Ionic step 756 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94545 4.08842 4.18347 -0.02020 0.00465 -0.00783 + in kB 404.56348 419.22436 428.96982 -2.07181 0.47641 -0.80312 + external pressure = 417.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.05 kB + total pressure = 426.64 kB + Total+kin. 411.792 437.191 430.923 -11.981 -4.437 2.943 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.65370 0.10195 1.41767 -1.423988 0.952695 0.396965 + 0.28248 1.43286 0.20133 1.423988 -0.952695 -0.396965 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28834148 eV + + ML energy without entropy= -23.28834148 ML energy(sigma->0) = -23.28834148 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0038 + RANDOM_SEED = 688344966 9084 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.288341 see above + kinetic energy EKIN = 0.150329 + kin. lattice EKIN_LAT= 0.000000 (temperature 581.50 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.138012 eV + + + +--------------------------------------- Ionic step 757 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.98248 4.12596 4.17143 -0.01436 0.00428 -0.00833 + in kB 408.36055 423.07348 427.73618 -1.47293 0.43846 -0.85452 + external pressure = 419.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.63 kB + total pressure = 431.35 kB + Total+kin. 418.416 445.528 430.113 -15.701 -5.565 3.846 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.64612 0.11115 1.41370 -1.302592 0.751227 0.450987 + 0.28568 1.42468 0.20181 1.302592 -0.751227 -0.450987 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31595907 eV + + ML energy without entropy= -23.31595907 ML energy(sigma->0) = -23.31595907 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9096 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.315959 see above + kinetic energy EKIN = 0.180077 + kin. lattice EKIN_LAT= 0.000000 (temperature 696.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.135882 eV + + + +--------------------------------------- Ionic step 758 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02269 4.15397 4.16032 -0.00906 0.00346 -0.00820 + in kB 412.48383 425.94503 426.59638 -0.92941 0.35505 -0.84119 + external pressure = 421.68 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.07 kB + total pressure = 434.74 kB + Total+kin. 426.200 449.921 428.101 -18.439 -4.424 3.365 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.63744 0.12080 1.41052 -1.155861 0.541250 0.492207 + 0.28981 1.41642 0.20199 1.155861 -0.541250 -0.492207 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34171353 eV + + ML energy without entropy= -23.34171353 ML energy(sigma->0) = -23.34171353 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9108 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.341714 see above + kinetic energy EKIN = 0.200192 + kin. lattice EKIN_LAT= 0.000000 (temperature 774.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.141521 eV + + + +--------------------------------------- Ionic step 759 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06244 4.17170 4.14996 -0.00463 0.00231 -0.00763 + in kB 416.55959 427.76333 425.53378 -0.47449 0.23728 -0.78271 + external pressure = 423.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.34 kB + total pressure = 437.63 kB + Total+kin. 433.393 452.337 427.150 -20.067 -4.125 3.706 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.62792 0.13033 1.40723 -0.989741 0.326460 0.529874 + 0.29460 1.40776 0.20177 0.989741 -0.326460 -0.529874 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36338132 eV + + ML energy without entropy= -23.36338132 ML energy(sigma->0) = -23.36338132 + + MLFF: cpu time 0.0032: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9120 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.363381 see above + kinetic energy EKIN = 0.217850 + kin. lattice EKIN_LAT= 0.000000 (temperature 842.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.145531 eV + + + +--------------------------------------- Ionic step 760 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09935 4.17910 4.14020 -0.00125 0.00086 -0.00671 + in kB 420.34514 428.52196 424.53384 -0.12826 0.08768 -0.68815 + external pressure = 424.47 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.47 kB + total pressure = 439.93 kB + Total+kin. 440.334 453.311 426.159 -21.424 -4.480 4.387 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.61750 0.13978 1.40392 -0.807314 0.109277 0.569548 + 0.29970 1.39894 0.20171 0.807314 -0.109277 -0.569548 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37952932 eV + + ML energy without entropy= -23.37952932 ML energy(sigma->0) = -23.37952932 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9132 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379529 see above + kinetic energy EKIN = 0.230922 + kin. lattice EKIN_LAT= 0.000000 (temperature 893.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.148607 eV + + + +--------------------------------------- Ionic step 761 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13150 4.17630 4.13294 0.00090 -0.00088 -0.00532 + in kB 423.64090 428.23480 423.78885 0.09200 -0.09045 -0.54503 + external pressure = 425.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.13 kB + total pressure = 441.35 kB + Total+kin. 446.755 452.082 425.228 -22.284 -3.496 4.071 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.60630 0.14893 1.40086 -0.609402 -0.104586 0.599814 + 0.30521 1.39017 0.20114 0.609402 0.104586 -0.599814 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38995614 eV + + ML energy without entropy= -23.38995614 ML energy(sigma->0) = -23.38995614 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9144 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389956 see above + kinetic energy EKIN = 0.239593 + kin. lattice EKIN_LAT= 0.000000 (temperature 926.78 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.150363 eV + + + +--------------------------------------- Ionic step 762 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15668 4.16405 4.12913 0.00177 -0.00279 -0.00354 + in kB 426.22372 426.97879 423.39823 0.18110 -0.28612 -0.36333 + external pressure = 425.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 16.65 kB + total pressure = 442.19 kB + Total+kin. 451.778 450.174 424.610 -22.962 -2.109 3.078 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.59464 0.15770 1.39825 -0.398765 -0.315759 0.617023 + 0.31125 1.38125 0.19996 0.398765 0.315759 -0.617023 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39429312 eV + + ML energy without entropy= -23.39429312 ML energy(sigma->0) = -23.39429312 + + MLFF: cpu time 0.0032: real time 0.0037 + LOOP+: cpu time 0.0037: real time 0.0041 + RANDOM_SEED = 688344966 9156 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394293 see above + kinetic energy EKIN = 0.235452 + kin. lattice EKIN_LAT= 0.000000 (temperature 910.76 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158841 eV + + + +--------------------------------------- Ionic step 763 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17268 4.14481 4.12822 0.00133 -0.00462 -0.00166 + in kB 427.86402 425.00595 423.30485 0.13630 -0.47402 -0.16987 + external pressure = 425.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.58 kB + total pressure = 440.97 kB + Total+kin. 453.736 444.537 424.647 -21.601 -1.690 2.641 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.58292 0.16620 1.39576 -0.186237 -0.509000 0.626468 + 0.31732 1.37355 0.19827 0.186237 0.509000 -0.626468 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39231659 eV + + ML energy without entropy= -23.39231659 ML energy(sigma->0) = -23.39231659 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9168 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392317 see above + kinetic energy EKIN = 0.225468 + kin. lattice EKIN_LAT= 0.000000 (temperature 872.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166849 eV + + + +--------------------------------------- Ionic step 764 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17908 4.11966 4.13042 -0.00029 -0.00632 0.00026 + in kB 428.52040 422.42743 423.53060 -0.02984 -0.64760 0.02680 + external pressure = 424.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 15.26 kB + total pressure = 440.09 kB + Total+kin. 455.506 440.035 424.727 -21.091 -0.937 1.835 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.57087 0.17434 1.39375 0.029928 -0.691635 0.626130 + 0.32338 1.36632 0.19627 -0.029928 0.691635 -0.626130 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38448733 eV + + ML energy without entropy= -23.38448733 ML energy(sigma->0) = -23.38448733 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9180 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384487 see above + kinetic energy EKIN = 0.219922 + kin. lattice EKIN_LAT= 0.000000 (temperature 850.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.164565 eV + + + +--------------------------------------- Ionic step 765 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17540 4.08904 4.13689 -0.00299 -0.00766 0.00202 + in kB 428.14285 419.28768 424.19355 -0.30655 -0.78594 0.20686 + external pressure = 423.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.84 kB + total pressure = 438.72 kB + Total+kin. 454.952 435.751 425.453 -20.719 0.503 -0.073 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.55876 0.18248 1.39261 0.243604 -0.866582 0.606832 + 0.32921 1.35963 0.19359 -0.243604 0.866582 -0.606832 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37143430 eV + + ML energy without entropy= -23.37143430 ML energy(sigma->0) = -23.37143430 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9192 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371434 see above + kinetic energy EKIN = 0.209400 + kin. lattice EKIN_LAT= 0.000000 (temperature 809.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.162034 eV + + + +--------------------------------------- Ionic step 766 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16163 4.05607 4.14592 -0.00665 -0.00854 0.00349 + in kB 426.73117 415.90686 425.12004 -0.68229 -0.87549 0.35800 + external pressure = 422.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.83 kB + total pressure = 436.42 kB + Total+kin. 453.059 429.752 426.447 -19.542 0.968 -1.323 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.54676 0.19042 1.39213 0.454444 -1.023791 0.576309 + 0.33500 1.35413 0.19063 -0.454444 1.023791 -0.576309 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35398052 eV + + ML energy without entropy= -23.35398052 ML energy(sigma->0) = -23.35398052 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9204 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.353981 see above + kinetic energy EKIN = 0.191538 + kin. lattice EKIN_LAT= 0.000000 (temperature 740.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.162443 eV + + + +--------------------------------------- Ionic step 767 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13747 4.02558 4.15658 -0.01104 -0.00880 0.00463 + in kB 424.25335 412.78035 426.21324 -1.13205 -0.90190 0.47465 + external pressure = 421.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.44 kB + total pressure = 433.52 kB + Total+kin. 450.461 422.358 427.735 -16.864 1.247 -2.437 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.53472 0.19725 1.39227 0.662524 -1.151668 0.535481 + 0.34062 1.34990 0.18743 -0.662524 1.151668 -0.535481 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33393289 eV + + ML energy without entropy= -23.33393289 ML energy(sigma->0) = -23.33393289 + + MLFF: cpu time 0.0032: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 767( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.5286122E-01 (-0.1961604E+02) + number of electron 16.0000019 magnetization + augmentation part 8.4563050 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.73469710 + -Hartree energ DENC = -151.48729907 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63542084 + PAW double counting = 2745.20494806 -2763.86590288 + entropy T*S EENTRO = 0.02576767 + eigenvalues EBANDS = 111.46557104 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23526867 eV + + energy without entropy = -23.26103635 energy(sigma->0) = -23.24385790 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 767( 2) --------------------------------------- + + + EDDAV: cpu time 0.0034: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0036: real time 0.0037 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1066064E+00 (-0.1065973E+00) + number of electron 16.0000019 magnetization + augmentation part 8.4563050 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.73469710 + -Hartree energ DENC = -151.48729907 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63542084 + PAW double counting = 2745.20494806 -2763.86590288 + entropy T*S EENTRO = 0.02577564 + eigenvalues EBANDS = 111.35895663 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34187512 eV + + energy without entropy = -23.36765076 energy(sigma->0) = -23.35046700 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 767( 3) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0042 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.8667258E-03 (-0.8667264E-03) + number of electron 16.0000019 magnetization + augmentation part 8.4563050 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.73469710 + -Hartree energ DENC = -151.48729907 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63542084 + PAW double counting = 2745.20494806 -2763.86590288 + entropy T*S EENTRO = 0.02577568 + eigenvalues EBANDS = 111.35808986 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34274184 eV + + energy without entropy = -23.36851753 energy(sigma->0) = -23.35133374 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 767( 4) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0040 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2415618E-06 (-0.2405324E-06) + number of electron 16.0000019 magnetization + augmentation part 8.4563563 magnetization + + Broyden mixing: + rms(total) = 0.40966E+00 rms(broyden)= 0.38019E+00 + rms(prec ) = 0.75708E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.73469710 + -Hartree energ DENC = -151.48729907 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.63542084 + PAW double counting = 2745.20494806 -2763.86590288 + entropy T*S EENTRO = 0.02577568 + eigenvalues EBANDS = 111.35808962 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34274208 eV + + energy without entropy = -23.36851777 energy(sigma->0) = -23.35133398 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 767( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0073 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1598075E-01 (-0.2971799E-01) + number of electron 16.0000019 magnetization + augmentation part 8.4649094 magnetization + + Broyden mixing: + rms(total) = 0.31892E+00 rms(broyden)= 0.31719E+00 + rms(prec ) = 0.96964E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7554 + 0.7554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.73469710 + -Hartree energ DENC = -151.14675081 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58163841 + PAW double counting = 2751.36545810 -2769.90038153 + entropy T*S EENTRO = 0.02511968 + eigenvalues EBANDS = 110.92996766 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35872284 eV + + energy without entropy = -23.38384252 energy(sigma->0) = -23.36709606 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 767( 6) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0069: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1853442E-01 (-0.1042766E+00) + number of electron 16.0000019 magnetization + augmentation part 8.4666300 magnetization + + Broyden mixing: + rms(total) = 0.36134E+00 rms(broyden)= 0.35973E+00 + rms(prec ) = 0.11950E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2866 + 2.4255 0.1477 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.73469710 + -Hartree energ DENC = -151.13490246 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.57826952 + PAW double counting = 2751.96116322 -2770.49267553 + entropy T*S EENTRO = 0.02502147 + eigenvalues EBANDS = 110.89964086 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37725725 eV + + energy without entropy = -23.40227872 energy(sigma->0) = -23.38559774 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 767( 7) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0038: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0073: real time 0.0077 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.3938329E-01 (-0.4019481E-01) + number of electron 16.0000019 magnetization + augmentation part 8.4654161 magnetization + + Broyden mixing: + rms(total) = 0.28322E-01 rms(broyden)= 0.23800E-01 + rms(prec ) = 0.62667E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2055 + 2.4451 1.0243 0.1470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.73469710 + -Hartree energ DENC = -151.14192688 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59705033 + PAW double counting = 2755.84145868 -2774.35629430 + entropy T*S EENTRO = 0.02400927 + eigenvalues EBANDS = 110.91160326 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 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of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2199 + 2.4609 1.4917 0.1469 0.7801 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.73469710 + -Hartree energ DENC = -151.12682113 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59711359 + PAW double counting = 2755.96748376 -2774.46313521 + entropy T*S EENTRO = 0.02454291 + eigenvalues EBANDS = 110.87811803 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.33647237 eV + + energy without entropy = -23.36101529 energy(sigma->0) = -23.34465335 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 767( 9) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 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-1.279870 0.695544 + 0.34062 1.34990 0.18743 -0.837026 1.279711 -0.689627 + ----------------------------------------------------------------------------------- + total drift: 0.007151 -0.000159 0.005917 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.33643467 eV + + energy without entropy= -23.36094055 energy(sigma->0) = -23.34460330 + + d Force = 0.2424405E+00[-0.463E+00, 0.948E+00] d Energy = 0.1540420E+00 0.884E-01 + d Force = 0.2486672E+01[-0.829E+01, 0.133E+02] d Ewald = 0.2464813E+01 0.219E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.1216: real time 0.1226 + RANDOM_SEED = 688344966 9216 0 + IONSTEP: cpu time 0.0000: real time 0.0000 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.336435 see above + kinetic energy EKIN = 0.167269 + kin. lattice EKIN_LAT= 0.000000 (temperature 647.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.169165 eV + + maximum distance moved by ions : 0.51E-02 + + + +--------------------------------------- Ionic step 768 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12430 4.01383 4.18711 -0.01565 -0.00839 0.00517 + in kB 422.90282 411.57536 429.34399 -1.60464 -0.86037 0.53011 + external pressure = 421.27 kB Pullay stress = 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+-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31109490 eV + + ML energy without entropy= -23.31109490 ML energy(sigma->0) = -23.31109490 + + MLFF: cpu time 0.0035: real time 0.0038 + LOOP+: cpu time 0.1863: real time 0.1906 + RANDOM_SEED = 688344966 9228 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.311095 see above + kinetic energy EKIN = 0.145871 + kin. lattice EKIN_LAT= 0.000000 (temperature 564.25 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.165224 eV + + + +--------------------------------------- Ionic step 769 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08614 3.98535 4.19964 -0.02071 -0.00763 0.00531 + in kB 418.99046 408.65549 430.62805 -2.12358 -0.78241 0.54461 + external pressure = 419.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.47 kB + total pressure = 428.89 kB + Total+kin. 439.074 414.652 432.944 -13.054 2.403 -4.946 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.51311 0.20872 1.39525 1.034721 -1.364694 0.416216 + 0.35073 1.34297 0.18043 -1.034721 1.364694 -0.416216 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28738462 eV + + ML energy without entropy= -23.28738462 ML energy(sigma->0) = -23.28738462 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 9240 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.287385 see above + kinetic energy EKIN = 0.123645 + kin. lattice EKIN_LAT= 0.000000 (temperature 478.28 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.163740 eV + + + +--------------------------------------- Ionic step 770 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04514 3.96365 4.21098 -0.02547 -0.00649 0.00503 + in kB 414.78562 406.43004 431.79071 -2.61134 -0.66543 0.51530 + external pressure = 417.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.54 kB + total pressure = 425.21 kB + Total+kin. 431.302 409.788 434.549 -10.036 1.828 -4.698 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 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LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9252 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.265246 see above + kinetic energy EKIN = 0.100945 + kin. lattice EKIN_LAT= 0.000000 (temperature 390.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.164301 eV + + + +--------------------------------------- Ionic step 771 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.00319 3.94900 4.22119 -0.02973 -0.00497 0.00425 + in kB 410.48470 404.92799 432.83767 -3.04836 -0.50925 0.43624 + external pressure = 416.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.35 kB + total pressure = 422.44 kB + Total+kin. 424.027 406.669 436.616 -7.903 1.392 -4.936 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.49440 0.21619 1.39970 1.333129 -1.482577 0.264822 + 0.35805 1.33968 0.17220 -1.333129 1.482577 -0.264822 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24554188 eV + + ML energy without entropy= -23.24554188 ML energy(sigma->0) = -23.24554188 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9264 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.245542 see above + kinetic energy EKIN = 0.085198 + kin. lattice EKIN_LAT= 0.000000 (temperature 329.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160344 eV + + + +--------------------------------------- Ionic step 772 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96353 3.93940 4.22954 -0.03336 -0.00321 0.00301 + in kB 406.41786 403.94318 433.69462 -3.42079 -0.32897 0.30841 + external pressure = 414.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.37 kB + total pressure = 420.06 kB + Total+kin. 416.845 404.927 438.400 -6.601 1.109 -4.964 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.48634 0.21873 1.40274 1.450594 -1.513514 0.172848 + 0.36038 1.33927 0.16746 -1.450594 1.513514 -0.172848 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.22836915 eV + + ML energy without entropy= -23.22836915 ML energy(sigma->0) = -23.22836915 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9276 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.228369 see above + kinetic energy EKIN = 0.071468 + kin. lattice EKIN_LAT= 0.000000 (temperature 276.45 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156901 eV + + + +--------------------------------------- Ionic step 773 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92667 3.93694 4.23509 -0.03617 -0.00143 0.00147 + in kB 402.63804 403.69099 434.26352 -3.70886 -0.14702 0.15095 + external pressure = 413.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.47 kB + total pressure = 418.00 kB + Total+kin. 410.680 404.106 439.212 -5.318 0.277 -4.351 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.47917 0.22035 1.40584 1.550006 -1.524296 0.079066 + 0.36204 1.33971 0.16259 -1.550006 1.524296 -0.079066 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21433518 eV + + ML energy without entropy= -23.21433518 ML energy(sigma->0) = -23.21433518 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9288 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.214335 see above + kinetic energy EKIN = 0.055886 + kin. lattice EKIN_LAT= 0.000000 (temperature 216.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.158450 eV + + + +--------------------------------------- Ionic step 774 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89822 3.94313 4.23734 -0.03765 0.00007 -0.00008 + in kB 399.72082 404.32566 434.49427 -3.86015 0.00734 -0.00822 + external pressure = 412.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.32 kB + total pressure = 416.17 kB + Total+kin. 405.235 404.773 438.491 -4.366 -0.831 -2.522 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.47308 0.22097 1.40845 1.621252 -1.511153 -0.004085 + 0.36228 1.34133 0.15810 -1.621252 1.511153 0.004085 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20607057 eV + + ML energy without entropy= -23.20607057 ML energy(sigma->0) = -23.20607057 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9300 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.206071 see above + kinetic energy EKIN = 0.043263 + kin. lattice EKIN_LAT= 0.000000 (temperature 167.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.162808 eV + + + +--------------------------------------- Ionic step 775 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87930 3.95688 4.23682 -0.03781 0.00146 -0.00177 + in kB 397.78056 405.73600 434.44038 -3.87662 0.14920 -0.18115 + external pressure = 412.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.73 kB + total pressure = 415.38 kB + Total+kin. 401.191 406.522 438.421 -3.566 -1.601 -1.399 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.46835 0.22017 1.41094 1.665996 -1.476518 -0.086438 + 0.36149 1.34349 0.15356 -1.665996 1.476518 0.086438 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20370615 eV + + ML energy without entropy= -23.20370615 ML energy(sigma->0) = -23.20370615 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9312 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.203706 see above + kinetic energy EKIN = 0.037693 + kin. lattice EKIN_LAT= 0.000000 (temperature 145.80 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166013 eV + + + +--------------------------------------- Ionic step 776 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87219 3.97981 4.23343 -0.03639 0.00264 -0.00348 + in kB 397.05196 408.08755 434.09360 -3.73166 0.27112 -0.35662 + external pressure = 413.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.61 kB + total pressure = 415.69 kB + Total+kin. 398.899 410.478 437.678 -3.722 -2.656 -0.351 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.46533 0.21809 1.41346 1.681099 -1.413819 -0.165423 + 0.35968 1.34692 0.14934 -1.681099 1.413819 0.165423 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.20878656 eV + + ML energy without entropy= -23.20878656 ML energy(sigma->0) = -23.20878656 + + MLFF: cpu time 0.0032: real time 0.0036 + LOOP+: cpu time 0.0036: real time 0.0041 + RANDOM_SEED = 688344966 9324 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.208787 see above + kinetic energy EKIN = 0.041119 + kin. lattice EKIN_LAT= 0.000000 (temperature 159.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.167667 eV + + + +--------------------------------------- Ionic step 777 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.87441 4.00887 4.22773 -0.03380 0.00361 -0.00515 + in kB 397.27991 411.06656 433.50889 -3.46593 0.37011 -0.52810 + external pressure = 413.95 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.12 kB + total pressure = 417.07 kB + Total+kin. 399.048 415.448 436.724 -4.437 -3.375 0.454 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.46336 0.21499 1.41585 1.673452 -1.328115 -0.240544 + 0.35684 1.35138 0.14534 -1.673452 1.328115 0.240544 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.21931261 eV + + ML energy without entropy= -23.21931261 ML energy(sigma->0) = -23.21931261 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0040: real time 0.0043 + + +--------------------------------------- Iteration 777( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0015: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0057: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1779117E+00 (-0.2936382E+01) + number of electron 16.0000019 magnetization + augmentation part 8.4660412 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.34329696 + -Hartree energ DENC = -152.87188621 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62540985 + PAW double counting = 2755.43317009 -2773.91550173 + entropy T*S EENTRO = 0.01339638 + eigenvalues EBANDS = 110.37922512 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.15856068 eV + + energy without entropy = -23.17195706 energy(sigma->0) = -23.16302614 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 777( 2) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2988959E-01 (-0.2988834E-01) + number of electron 16.0000019 magnetization + augmentation part 8.4660412 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.34329696 + -Hartree energ DENC = -152.87188621 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62540985 + PAW double counting = 2755.43317009 -2773.91550173 + entropy T*S EENTRO = 0.01336053 + eigenvalues EBANDS = 110.34937139 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18845026 eV + + energy without entropy = -23.20181079 energy(sigma->0) = -23.19290377 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 777( 3) --------------------------------------- + + + EDDAV: cpu time 0.0029: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.4288519E-03 (-0.4288517E-03) + number of electron 16.0000019 magnetization + augmentation part 8.4660412 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.34329696 + -Hartree energ DENC = -152.87188621 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62540985 + PAW double counting = 2755.43317009 -2773.91550173 + entropy T*S EENTRO = 0.01336024 + eigenvalues EBANDS = 110.34894283 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18887912 eV + + energy without entropy = -23.20223935 energy(sigma->0) = -23.19333253 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 777( 4) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0041 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.7545382E-05 (-0.7545051E-05) + number of electron 15.9999999 magnetization + augmentation part 8.4508697 magnetization + + Broyden mixing: + rms(total) = 0.20347E+00 rms(broyden)= 0.19232E+00 + rms(prec ) = 0.33450E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.34329696 + -Hartree energ DENC = -152.87188621 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.62540985 + PAW double counting = 2755.43317009 -2773.91550173 + entropy T*S EENTRO = 0.01336023 + eigenvalues EBANDS = 110.34893529 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.18888666 eV + + energy without entropy = -23.20224690 energy(sigma->0) = -23.19334007 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 777( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.4467174E-02 (-0.7240692E-02) + number of electron 15.9999999 magnetization + augmentation part 8.4557218 magnetization + + Broyden mixing: + rms(total) = 0.16399E+00 rms(broyden)= 0.16327E+00 + rms(prec ) = 0.47577E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7513 + 0.7513 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1337.34329696 + -Hartree energ DENC = -152.61702030 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60446540 + PAW double counting = 2752.81559347 -2771.32727538 + entropy T*S EENTRO = 0.01298941 + eigenvalues EBANDS = 110.14026776 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19335384 eV + + energy without entropy = -23.20634325 energy(sigma->0) = -23.19768364 + + 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-437.34826 -5.50505 0.84327 -1.03772 + Hartree 47.83681 50.28256 54.32822 -1.51575 0.22595 -0.28073 + E(xc) -82.83892 -82.86820 -82.91827 0.08901 -0.01347 0.01664 + Local 146.67539 138.71809 125.48032 6.42776 -0.96823 1.19853 + n-local -60.31176 -60.29635 -60.29034 -0.05942 0.00155 -0.00524 + augment 71.02721 71.04007 71.04845 -0.08092 0.00792 -0.01224 + Kinetic 158.82317 158.06854 156.70593 -0.66729 0.09143 -0.11746 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 5.24068 4.78350 3.93732 -1.31167 0.18842 -0.23823 + in kB 537.37566 490.49701 403.72978 -134.49744 19.32091 -24.42765 + external pressure = 477.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.12 kB + total pressure = 480.32 kB + Total+kin. 539.144 494.879 406.945 -135.469 15.576 -23.446 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.307E+02 0.246E+02 0.455E+01 0.354E+02 -.286E+02 -.531E+01 -.218E+01 0.195E+01 0.425E+00 0.106E-01 -.506E-02 0.815E-02 + 0.306E+02 -.246E+02 -.456E+01 -.354E+02 0.286E+02 0.531E+01 0.218E+01 -.194E+01 -.427E+00 0.168E-01 -.135E-02 0.741E-02 + ----------------------------------------------------------------------------------------------- + -.110E-01 -.697E-03 -.996E-02 0.000E+00 0.000E+00 0.000E+00 -.710E-02 0.303E-02 -.299E-02 0.274E-01 -.641E-02 0.156E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.46336 0.21499 1.41585 2.597962 -1.970937 -0.325303 + 0.35684 1.35138 0.14534 -2.588682 1.966862 0.327911 + ----------------------------------------------------------------------------------- + total drift: 0.009280 -0.004076 0.002608 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.18705883 eV + + energy without entropy= -23.19958806 energy(sigma->0) = -23.19123524 + + d Force =-0.1650540E+00[-0.281E+00,-0.492E-01] d Energy =-0.1493758E+00-0.157E-01 + d Force =-0.2393540E+01[-0.392E+01,-0.872E+00] d Ewald =-0.2391400E+01-0.214E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0033: real time 0.0033 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0113: real time 0.0113 + RANDOM_SEED = 688344966 9336 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.187059 see above + kinetic energy EKIN = 0.055938 + kin. lattice EKIN_LAT= 0.000000 (temperature 216.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.131121 eV + + maximum distance moved by ions : 0.34E-02 + + + +--------------------------------------- Ionic step 778 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89156 4.04619 4.21954 -0.02952 0.00424 -0.00659 + in kB 399.03770 414.89402 432.66905 -3.02718 0.43490 -0.67556 + external pressure = 415.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.82 kB + total pressure = 420.35 kB + Total+kin. 401.884 423.879 435.284 -7.078 -4.369 1.708 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.46326 0.21047 1.41781 1.628132 -1.205068 -0.307860 + 0.35247 1.35771 0.14163 -1.628132 1.205068 0.307860 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23858277 eV + + ML energy without entropy= -23.23858277 ML energy(sigma->0) = -23.23858277 + + MLFF: cpu time 0.0037: real time 0.0040 + LOOP+: cpu time 0.0735: real time 0.0773 + RANDOM_SEED = 688344966 9348 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.238583 see above + kinetic energy EKIN = 0.082113 + kin. lattice EKIN_LAT= 0.000000 (temperature 317.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.156470 eV + + + +--------------------------------------- Ionic step 779 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91910 4.08456 4.21010 -0.02444 0.00450 -0.00763 + in kB 401.86183 418.82771 431.70134 -2.50572 0.46158 -0.78260 + external pressure = 417.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.56 kB + total pressure = 424.02 kB + Total+kin. 407.210 431.287 433.566 -9.780 -4.262 2.260 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 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0.0038: real time 0.0040 + RANDOM_SEED = 688344966 9360 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.262469 see above + kinetic energy EKIN = 0.102161 + kin. lattice EKIN_LAT= 0.000000 (temperature 395.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.160308 eV + + + +--------------------------------------- Ionic step 780 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95341 4.11796 4.20002 -0.01932 0.00450 -0.00830 + in kB 405.38002 422.25338 430.66774 -1.98152 0.46110 -0.85080 + external pressure = 419.43 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.48 kB + total pressure = 426.92 kB + Total+kin. 412.674 435.661 432.410 -11.470 -4.015 2.696 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.46653 0.19952 1.42009 1.453836 -0.906117 -0.414211 + 0.33992 1.37284 0.13508 -1.453836 0.906117 0.414211 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28730786 eV + + ML energy without entropy= -23.28730786 ML energy(sigma->0) = -23.28730786 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9372 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.287308 see above + kinetic energy EKIN = 0.121165 + kin. lattice EKIN_LAT= 0.000000 (temperature 468.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.166143 eV + + + +--------------------------------------- Ionic step 781 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99440 4.14680 4.18930 -0.01420 0.00421 -0.00852 + in kB 409.58308 425.21027 429.56773 -1.45647 0.43119 -0.87395 + external pressure = 421.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.18 kB + total pressure = 430.63 kB + Total+kin. 420.242 440.568 431.094 -14.099 -3.881 2.958 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.47042 0.19352 1.42060 1.324515 -0.740885 -0.459116 + 0.33238 1.38105 0.13191 -1.324515 0.740885 0.459116 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31327767 eV + + ML energy without entropy= -23.31327767 ML energy(sigma->0) = -23.31327767 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9384 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.313278 see above + kinetic energy EKIN = 0.144570 + kin. lattice EKIN_LAT= 0.000000 (temperature 559.22 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.168708 eV + + + +--------------------------------------- Ionic step 782 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03864 4.16877 4.17852 -0.00955 0.00366 -0.00827 + in kB 414.11977 427.46251 428.46309 -0.97929 0.37479 -0.84851 + external pressure = 423.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.69 kB + total pressure = 434.04 kB + Total+kin. 428.435 443.859 429.822 -16.268 -3.906 3.023 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.47589 0.18824 1.42087 1.167712 -0.572378 -0.499602 + 0.32423 1.39014 0.12890 -1.167712 0.572378 0.499602 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33812439 eV + + ML energy without entropy= -23.33812439 ML energy(sigma->0) = -23.33812439 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9396 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.338124 see above + kinetic energy EKIN = 0.166284 + kin. lattice EKIN_LAT= 0.000000 (temperature 643.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.171841 eV + + + +--------------------------------------- Ionic step 783 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08276 4.18393 4.16904 -0.00557 0.00280 -0.00745 + in kB 418.64334 429.01734 427.49035 -0.57145 0.28679 -0.76355 + external pressure = 425.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.12 kB + total pressure = 437.17 kB + Total+kin. 437.640 445.622 428.239 -18.325 -2.810 2.495 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.48208 0.18270 1.42099 0.985127 -0.400401 -0.529038 + 0.31476 1.39916 0.12665 -0.985127 0.400401 0.529038 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36085242 eV + + ML energy without entropy= -23.36085242 ML energy(sigma->0) = -23.36085242 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9408 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360852 see above + kinetic energy EKIN = 0.179796 + kin. lattice EKIN_LAT= 0.000000 (temperature 695.48 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.181056 eV + + + +--------------------------------------- Ionic step 784 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12193 4.19197 4.16143 -0.00262 0.00177 -0.00620 + in kB 422.65989 429.84143 426.71038 -0.26835 0.18175 -0.63598 + external pressure = 426.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.50 kB + total pressure = 438.91 kB + Total+kin. 444.505 445.018 427.194 -18.414 -2.087 1.930 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.48871 0.17790 1.42084 0.787273 -0.237380 -0.549815 + 0.30459 1.40806 0.12486 -0.787273 0.237380 0.549815 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37921597 eV + + ML energy without entropy= -23.37921597 ML energy(sigma->0) = -23.37921597 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9420 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379216 see above + kinetic energy EKIN = 0.199414 + kin. lattice EKIN_LAT= 0.000000 (temperature 771.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.179802 eV + + + +--------------------------------------- Ionic step 785 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15593 4.19439 4.15592 -0.00052 0.00052 -0.00451 + in kB 426.14637 430.08990 426.14546 -0.05313 0.05313 -0.46250 + external pressure = 427.46 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.84 kB + total pressure = 442.30 kB + Total+kin. 453.874 446.519 426.495 -21.288 -1.487 1.287 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.49651 0.17280 1.42029 0.561182 -0.066362 -0.561245 + 0.29337 1.41726 0.12342 -0.561182 0.066362 0.561245 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39372976 eV + + ML energy without entropy= -23.39372976 ML energy(sigma->0) = -23.39372976 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9432 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393730 see above + kinetic energy EKIN = 0.210400 + kin. lattice EKIN_LAT= 0.000000 (temperature 813.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.183330 eV + + + +--------------------------------------- Ionic step 786 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17845 4.19137 4.15456 0.00045 -0.00075 -0.00267 + in kB 428.45529 429.78067 426.00537 0.04588 -0.07673 -0.27331 + external pressure = 428.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.97 kB + total pressure = 442.05 kB + Total+kin. 455.224 444.710 426.223 -19.733 0.072 -0.821 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.50432 0.16821 1.41917 0.337220 0.095599 -0.553908 + 0.28244 1.42618 0.12296 -0.337220 -0.095599 0.553908 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40231787 eV + + ML energy without entropy= -23.40231787 ML energy(sigma->0) = -23.40231787 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9444 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402318 see above + kinetic energy EKIN = 0.208351 + kin. lattice EKIN_LAT= 0.000000 (temperature 805.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.193967 eV + + + +--------------------------------------- Ionic step 787 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19046 4.18395 4.15566 0.00035 -0.00193 -0.00078 + in kB 429.68693 429.01950 426.11846 0.03621 -0.19811 -0.07963 + external pressure = 428.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.54 kB + total pressure = 442.81 kB + Total+kin. 459.387 442.672 426.375 -19.956 0.482 -1.382 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.51233 0.16376 1.41786 0.101358 0.250933 -0.540159 + 0.27078 1.43468 0.12281 -0.101358 -0.250933 0.540159 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40502467 eV + + ML energy without entropy= -23.40502467 ML energy(sigma->0) = -23.40502467 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9456 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.405025 see above + kinetic energy EKIN = 0.208360 + kin. lattice EKIN_LAT= 0.000000 (temperature 805.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.196665 eV + + + +--------------------------------------- Ionic step 788 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19041 4.17328 4.15969 -0.00074 -0.00291 0.00097 + in kB 429.68173 427.92508 426.53232 -0.07583 -0.29859 0.09994 + external pressure = 428.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.98 kB + total pressure = 442.03 kB + Total+kin. 459.358 439.575 427.147 -18.616 0.980 -2.220 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.52024 0.15938 1.41583 -0.134139 0.395681 -0.516070 + 0.25905 1.44238 0.12278 0.134139 -0.395681 0.516070 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40185004 eV + + ML energy without entropy= -23.40185004 ML energy(sigma->0) = -23.40185004 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9468 0 + IONSTEP: cpu time 0.0004: real time 0.0016 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.401850 see above + kinetic energy EKIN = 0.204812 + kin. lattice EKIN_LAT= 0.000000 (temperature 792.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.197038 eV + + + +--------------------------------------- Ionic step 789 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17878 4.15885 4.16642 -0.00277 -0.00370 0.00245 + in kB 428.48893 426.44537 427.22155 -0.28385 -0.37922 0.25116 + external pressure = 427.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.05 kB + total pressure = 441.43 kB + Total+kin. 457.610 438.437 428.244 -18.963 1.535 -2.864 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.52746 0.15497 1.41321 -0.364293 0.541788 -0.482153 + 0.24705 1.45022 0.12295 0.364293 -0.541788 0.482153 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39271129 eV + + ML energy without entropy= -23.39271129 ML energy(sigma->0) = -23.39271129 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0048 + RANDOM_SEED = 688344966 9480 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392711 see above + kinetic energy EKIN = 0.197621 + kin. lattice EKIN_LAT= 0.000000 (temperature 764.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.195090 eV + + + +--------------------------------------- Ionic step 790 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15739 4.14163 4.17549 -0.00557 -0.00413 0.00348 + in kB 426.29567 424.68030 428.15199 -0.57116 -0.42360 0.35653 + external pressure = 426.38 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.02 kB + total pressure = 439.40 kB + Total+kin. 452.391 436.039 429.762 -17.746 2.074 -3.787 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.53387 0.15129 1.40997 -0.579015 0.679657 -0.435361 + 0.23544 1.45815 0.12357 0.579015 -0.679657 0.435361 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37888190 eV + + ML energy without entropy= -23.37888190 ML energy(sigma->0) = -23.37888190 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9492 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378882 see above + kinetic energy EKIN = 0.183224 + kin. lattice EKIN_LAT= 0.000000 (temperature 708.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.195658 eV + + + +--------------------------------------- Ionic step 791 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12658 4.12388 4.18583 -0.00901 -0.00415 0.00407 + in kB 423.13687 422.85959 429.21215 -0.92383 -0.42558 0.41745 + external pressure = 425.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.07 kB + total pressure = 437.14 kB + Total+kin. 448.223 431.777 431.406 -15.857 2.282 -4.448 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.53989 0.14810 1.40623 -0.786739 0.800377 -0.379242 + 0.22391 1.46522 0.12446 0.786739 -0.800377 0.379242 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36119340 eV + + ML energy without entropy= -23.36119340 ML energy(sigma->0) = -23.36119340 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9504 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.361193 see above + kinetic energy EKIN = 0.165438 + kin. lattice EKIN_LAT= 0.000000 (temperature 639.94 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.195756 eV + + + +--------------------------------------- Ionic step 792 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08852 4.10618 4.19641 -0.01287 -0.00383 0.00421 + in kB 419.23456 421.04493 430.29755 -1.31971 -0.39299 0.43136 + external pressure = 423.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.59 kB + total pressure = 434.12 kB + Total+kin. 441.571 427.948 432.832 -13.731 2.383 -4.727 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.54553 0.14514 1.40226 -0.980907 0.906429 -0.317552 + 0.21302 1.47136 0.12559 0.980907 -0.906429 0.317552 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34058480 eV + + ML energy without entropy= -23.34058480 ML energy(sigma->0) = -23.34058480 + + MLFF: cpu time 0.0031: real time 0.0035 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 9516 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.340585 see above + kinetic energy EKIN = 0.141453 + kin. lattice EKIN_LAT= 0.000000 (temperature 547.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199132 eV + + + +--------------------------------------- Ionic step 793 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04740 4.08891 4.20623 -0.01685 -0.00328 0.00392 + in kB 415.01741 419.27430 431.30425 -1.72748 -0.33679 0.40182 + external pressure = 421.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.81 kB + total pressure = 430.67 kB + Total+kin. 433.388 424.699 433.930 -11.709 2.182 -4.160 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.55007 0.14260 1.39823 -1.151780 0.998976 -0.254366 + 0.20286 1.47685 0.12682 1.151780 -0.998976 0.254366 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31876013 eV + + ML energy without entropy= -23.31876013 ML energy(sigma->0) = -23.31876013 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 793( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2244809E-01 (-0.2225832E+02) + number of electron 15.9999999 magnetization + augmentation part 8.4566098 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.44145027 + -Hartree energ DENC = -151.76393910 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64419802 + PAW double counting = 2745.51689466 -2764.17248963 + entropy T*S EENTRO = 0.02540976 + eigenvalues EBANDS = 111.46093288 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.20952091 eV + + energy without entropy = -23.23493067 energy(sigma->0) = -23.21799083 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 793( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1174470E+00 (-0.1174356E+00) + number of electron 15.9999999 magnetization + augmentation part 8.4566098 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.44145027 + -Hartree energ DENC = -151.76393910 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64419802 + PAW double counting = 2745.51689466 -2764.17248963 + entropy T*S EENTRO = 0.02527457 + eigenvalues EBANDS = 111.34362104 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32696795 eV + + energy without entropy = -23.35224252 energy(sigma->0) = -23.33539280 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 793( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.6743348E-03 (-0.6743333E-03) + number of electron 15.9999999 magnetization + augmentation part 8.4566098 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.44145027 + -Hartree energ DENC = -151.76393910 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64419802 + PAW double counting = 2745.51689466 -2764.17248963 + entropy T*S EENTRO = 0.02527331 + eigenvalues EBANDS = 111.34294796 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32764228 eV + + energy without entropy = -23.35291559 energy(sigma->0) = -23.33606672 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 793( 4) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0045: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1107951E-04 (-0.1107914E-04) + number of electron 15.9999997 magnetization + augmentation part 8.4529189 magnetization + + Broyden mixing: + rms(total) = 0.42182E+00 rms(broyden)= 0.39080E+00 + rms(prec ) = 0.80480E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.44145027 + -Hartree energ DENC = -151.76393910 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64419802 + PAW double counting = 2745.51689466 -2764.17248963 + entropy T*S EENTRO = 0.02527329 + eigenvalues EBANDS = 111.34293691 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32765336 eV + + energy without entropy = -23.35292665 energy(sigma->0) = -23.33607779 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 793( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.4489627E-01 (-0.5862099E-01) + number of electron 15.9999996 magnetization + augmentation part 8.4642461 magnetization + + Broyden mixing: + rms(total) = 0.39480E+00 rms(broyden)= 0.39310E+00 + rms(prec ) = 0.13086E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5179 + 0.5179 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.44145027 + -Hartree energ DENC = -151.34195515 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58210907 + PAW double counting = 2751.43013893 -2769.95685136 + entropy T*S EENTRO = 0.02575191 + eigenvalues EBANDS = 110.80878448 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.37254963 eV + + energy without entropy = -23.39830153 energy(sigma->0) = -23.38113360 + + 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+ Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.44145027 + -Hartree energ DENC = -151.33038481 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.57855742 + PAW double counting = 2751.85372081 -2770.38471169 + entropy T*S EENTRO = 0.02568461 + eigenvalues EBANDS = 110.83332425 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34433691 eV + + energy without entropy = -23.37002152 energy(sigma->0) = -23.35289845 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 793( 7) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0042: real time 0.0042 + DOS: cpu 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ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.279959 see above + kinetic energy EKIN = 0.066538 + kin. lattice EKIN_LAT= 0.000000 (temperature 257.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.213420 eV + + + +--------------------------------------- Ionic step 796 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93423 4.05884 4.22603 -0.02613 -0.00079 0.00116 + in kB 403.41313 416.19132 433.33397 -2.67962 -0.08108 0.11924 + external pressure = 417.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.93 kB + total pressure = 421.58 kB + Total+kin. 411.055 417.284 436.398 -5.563 0.524 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----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25277010 eV + + ML energy without entropy= -23.25277010 ML energy(sigma->0) = -23.25277010 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9576 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.252770 see above + kinetic energy EKIN = 0.038934 + kin. lattice EKIN_LAT= 0.000000 (temperature 150.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.213836 eV + + + +--------------------------------------- Ionic step 798 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89080 4.05453 4.22952 -0.02893 0.00107 -0.00171 + in kB 398.95978 415.74847 433.69267 -2.96605 0.10941 -0.17573 + external pressure = 416.13 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.21 kB + total pressure = 418.34 kB + Total+kin. 401.980 416.181 436.858 -4.034 -0.177 -0.538 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.55677 0.14077 1.37619 -1.628019 1.174439 0.079683 + 0.16771 1.49080 0.13296 1.628019 -1.174439 -0.079683 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24581428 eV + + ML energy without entropy= -23.24581428 ML energy(sigma->0) = -23.24581428 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9588 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.245814 see above + kinetic energy EKIN = 0.029924 + kin. lattice EKIN_LAT= 0.000000 (temperature 115.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.215890 eV + + + +--------------------------------------- Ionic step 799 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.88463 4.05769 4.22783 -0.02894 0.00199 -0.00329 + in kB 398.32748 416.07305 433.51929 -2.96740 0.20444 -0.33702 + external pressure = 415.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.98 kB + total pressure = 417.95 kB + Total+kin. 400.335 416.499 437.026 -3.733 -0.695 0.270 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.55494 0.14229 1.37153 -1.643213 1.164988 0.150929 + 0.16453 1.49154 0.13436 1.643213 -1.164988 -0.150929 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24382520 eV + + ML energy without entropy= -23.24382520 ML energy(sigma->0) = -23.24382520 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9600 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.243825 see above + kinetic energy EKIN = 0.026928 + kin. lattice EKIN_LAT= 0.000000 (temperature 104.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.216897 eV + + + +--------------------------------------- Ionic step 800 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.88808 4.06631 4.22450 -0.02791 0.00268 -0.00454 + in kB 398.68159 416.95641 433.17782 -2.86183 0.27515 -0.46523 + external pressure = 416.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.83 kB + total pressure = 418.10 kB + Total+kin. 400.790 417.887 435.622 -3.918 -1.220 1.041 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.55187 0.14479 1.36758 -1.633908 1.133648 0.208227 + 0.16233 1.49130 0.13526 1.633908 -1.133648 -0.208227 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24751797 eV + + ML energy without entropy= -23.24751797 ML energy(sigma->0) = -23.24751797 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9612 0 + IONSTEP: cpu time 0.0005: real time 0.0007 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.247518 see above + kinetic energy EKIN = 0.030794 + kin. lattice EKIN_LAT= 0.000000 (temperature 119.12 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.216724 eV + + + +--------------------------------------- Ionic step 801 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.89979 4.07953 4.21877 -0.02598 0.00342 -0.00594 + in kB 399.88213 418.31276 432.59026 -2.66381 0.35031 -0.60864 + external pressure = 416.93 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.48 kB + total pressure = 419.41 kB + Total+kin. 402.555 420.207 435.459 -4.493 -1.979 1.579 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.54782 0.14818 1.36346 -1.603182 1.081961 0.275175 + 0.16108 1.49017 0.13681 1.603182 -1.081961 -0.275175 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25568442 eV + + ML energy without entropy= -23.25568442 ML energy(sigma->0) = -23.25568442 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 9624 0 + IONSTEP: cpu time 0.0009: real time 0.0009 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.255684 see above + kinetic energy EKIN = 0.041794 + kin. lattice EKIN_LAT= 0.000000 (temperature 161.66 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.213891 eV + + + +--------------------------------------- Ionic step 802 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91747 4.09706 4.21139 -0.02329 0.00398 -0.00717 + in kB 401.69456 420.10963 431.83347 -2.38855 0.40770 -0.73566 + external pressure = 417.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.31 kB + total pressure = 421.19 kB + Total+kin. 405.447 423.630 434.499 -5.479 -2.641 2.104 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.54283 0.15262 1.35944 -1.555400 1.008080 0.338911 + 0.16041 1.48818 0.13815 1.555400 -1.008080 -0.338911 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26758973 eV + + ML energy without entropy= -23.26758973 ML energy(sigma->0) = -23.26758973 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0039: real time 0.0041 + RANDOM_SEED = 688344966 9636 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.267590 see above + kinetic energy EKIN = 0.050470 + kin. lattice EKIN_LAT= 0.000000 (temperature 195.23 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.217120 eV + + + +--------------------------------------- Ionic step 803 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.94124 4.11466 4.20363 -0.02027 0.00428 -0.00799 + in kB 404.13232 421.91491 431.03746 -2.07883 0.43868 -0.81889 + external pressure = 419.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.65 kB + total pressure = 422.68 kB + Total+kin. 408.805 426.365 432.858 -6.365 -2.370 2.048 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.53723 0.15763 1.35605 -1.488562 0.924953 0.389957 + 0.16079 1.48596 0.13903 1.488562 -0.924953 -0.389957 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28211600 eV + + ML energy without entropy= -23.28211600 ML energy(sigma->0) = -23.28211600 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 803( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.5739931E-01 (-0.1523256E+01) + number of electron 15.9999997 magnetization + augmentation part 8.4646194 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.87489426 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60849461 + PAW double counting = 2753.80052057 -2772.30268965 + entropy T*S EENTRO = 0.02285018 + eigenvalues EBANDS = 110.63778892 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.26267623 eV + + energy without entropy = -23.28552642 energy(sigma->0) = -23.27029296 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 803( 2) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1340380E-01 (-0.1340348E-01) + number of electron 15.9999997 magnetization + augmentation part 8.4646194 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.87489426 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60849461 + PAW double counting = 2753.80052057 -2772.30268965 + entropy T*S EENTRO = 0.02281877 + eigenvalues EBANDS = 110.62441654 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27608003 eV + + energy without entropy = -23.29889880 energy(sigma->0) = -23.28368628 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 803( 3) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0038: real time 0.0041 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1805660E-03 (-0.1805650E-03) + number of electron 15.9999997 magnetization + augmentation part 8.4646194 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.87489426 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60849461 + PAW double counting = 2753.80052057 -2772.30268965 + entropy T*S EENTRO = 0.02281813 + eigenvalues EBANDS = 110.62423662 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27626059 eV + + energy without entropy = -23.29907872 energy(sigma->0) = -23.28386664 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 803( 4) --------------------------------------- + + + EDDAV: cpu time 0.0024: real time 0.0028 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0035 + + eigenvalue-minimisations : 20 + total energy-change (2. order) :-0.2839253E-05 (-0.2838353E-05) + number of electron 15.9999990 magnetization + augmentation part 8.4589236 magnetization + + Broyden mixing: + rms(total) = 0.12400E+00 rms(broyden)= 0.11386E+00 + rms(prec ) = 0.21662E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.87489426 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60849461 + PAW double counting = 2753.80052057 -2772.30268965 + entropy T*S EENTRO = 0.02281812 + eigenvalues EBANDS = 110.62423379 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27626343 eV + + energy without entropy = -23.29908155 energy(sigma->0) = -23.28386947 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 803( 5) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0042: real time 0.0042 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0079: real time 0.0081 + + eigenvalue-minimisations : 50 + total energy-change (2. order) :-0.1847524E-02 (-0.2530980E-02) + number of electron 15.9999990 magnetization + augmentation part 8.4610226 magnetization + + Broyden mixing: + rms(total) = 0.95669E-01 rms(broyden)= 0.95025E-01 + rms(prec ) = 0.27852E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7799 + 0.7799 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.76635727 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59922088 + PAW double counting = 2752.91470762 -2771.42142018 + entropy T*S EENTRO = 0.02243591 + eigenvalues EBANDS = 110.52804867 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27811096 eV + + energy without entropy = -23.30054687 energy(sigma->0) = -23.28558960 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 803( 6) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0019 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0066: real time 0.0073 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1416706E-02 (-0.8592174E-02) + number of electron 15.9999990 magnetization + augmentation part 8.4611486 magnetization + + Broyden mixing: + rms(total) = 0.10402E+00 rms(broyden)= 0.10358E+00 + rms(prec ) = 0.34046E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3031 + 2.4595 0.1466 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.75605377 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59833543 + PAW double counting = 2752.57502000 -2771.08837025 + entropy T*S EENTRO = 0.02230201 + eigenvalues EBANDS = 110.52398553 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27952766 eV + + energy without entropy = -23.30182967 energy(sigma->0) = -23.28696167 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 803( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0041: real time 0.0041 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0077: real time 0.0079 + + eigenvalue-minimisations : 50 + total energy-change (2. order) : 0.2747011E-02 (-0.3508825E-02) + number of electron 15.9999990 magnetization + augmentation part 8.4615326 magnetization + + Broyden mixing: + rms(total) = 0.95508E-02 rms(broyden)= 0.83644E-02 + rms(prec ) = 0.23987E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2767 + 2.5138 1.1708 0.1455 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.69822938 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59644335 + PAW double counting = 2750.47208877 -2769.02565968 + entropy T*S EENTRO = 0.02152109 + eigenvalues EBANDS = 110.51180180 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27678065 eV + + energy without entropy = -23.29830175 energy(sigma->0) = -23.28395435 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 803( 8) --------------------------------------- + + + POTLOK: cpu time 0.0012: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) : 0.1321513E-03 (-0.6639102E-04) + number of electron 15.9999990 magnetization + augmentation part 8.4614324 magnetization + + Broyden mixing: + rms(total) = 0.51706E-02 rms(broyden)= 0.51654E-02 + rms(prec ) = 0.16268E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2480 + 2.5437 0.1454 1.5005 0.8022 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.70078566 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59667602 + PAW double counting = 2750.29474055 -2768.85184649 + entropy T*S EENTRO = 0.02113176 + eigenvalues EBANDS = 110.51818192 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--------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.67566937 + -Hartree energ DENC = -151.70112859 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59671755 + PAW double counting = 2750.24311471 -2768.80041959 + entropy T*S EENTRO = 0.02076815 + eigenvalues EBANDS = 110.51907057 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27662381 eV + + energy without entropy = -23.29739196 energy(sigma->0) = -23.28354653 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.0103 + (the norm of the test charge is 1.0000) + 1 -38.5995 2 -38.6006 + + + + E-fermi : 11.4156 XC(G=0): -15.2350 alpha+bet :-19.8406 + + Fermi energy: 11.4155654372 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band 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cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -452.53008 -445.03757 -441.10793 -3.38147 0.92845 -1.44894 + Hartree 48.16993 51.02844 52.50334 -0.91335 0.25508 -0.39356 + E(xc) -82.84699 -82.85217 -82.85391 0.05322 -0.01518 0.02311 + Local 145.67676 136.23659 131.34025 3.90040 -1.08236 1.67715 + n-local -61.09924 -60.59263 -60.34138 -0.01710 0.00292 -0.00642 + augment 71.36655 70.96497 70.74689 -0.03523 0.01431 -0.01759 + Kinetic 158.88929 157.65615 156.99445 -0.38747 0.11395 -0.17014 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.55748 4.33506 4.21297 -0.78102 0.21717 -0.33640 + in kB 467.32154 444.51380 431.99509 -80.08492 22.26833 -34.49378 + external pressure = 447.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.65 kB + total pressure = 451.59 kB + Total+kin. 471.995 448.964 433.816 -84.371 19.460 -31.626 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.270E+02 -.170E+02 -.725E+01 -.311E+02 0.197E+02 0.840E+01 0.212E+01 -.143E+01 -.631E+00 0.173E-01 -.386E-02 0.727E-02 + -.270E+02 0.171E+02 0.724E+01 0.311E+02 -.197E+02 -.840E+01 -.213E+01 0.143E+01 0.628E+00 0.913E-02 -.674E-02 0.865E-02 + ----------------------------------------------------------------------------------------------- + -.116E-01 0.389E-02 -.984E-02 0.000E+00 0.000E+00 0.178E-14 -.703E-02 0.314E-02 -.317E-02 0.264E-01 -.106E-01 0.159E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.53723 0.15763 1.35605 -1.929762 1.228034 0.528450 + 0.16079 1.48596 0.13903 1.937576 -1.231610 -0.525543 + ----------------------------------------------------------------------------------- + total drift: 0.007815 -0.003576 0.002906 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.27662381 eV + + energy without entropy= -23.29739196 energy(sigma->0) = -23.28354653 + + d Force =-0.4573004E-01[-0.782E-01,-0.132E-01] d Energy =-0.4345569E-01-0.227E-02 + d Force =-0.7668098E+00[-0.125E+01,-0.285E+00] d Ewald =-0.7657809E+00-0.103E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0032: real time 0.0032 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0112: real time 0.0112 + RANDOM_SEED = 688344966 9648 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.276624 see above + kinetic energy EKIN = 0.063097 + kin. lattice EKIN_LAT= 0.000000 (temperature 244.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.213526 eV + + maximum distance moved by ions : 0.38E-02 + + + +--------------------------------------- Ionic step 804 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97637 4.13256 4.19479 -0.01665 0.00437 -0.00834 + in kB 407.73490 423.75016 430.13062 -1.70714 0.44842 -0.85565 + external pressure = 420.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.16 kB + total pressure = 425.70 kB + Total+kin. 416.167 429.694 431.237 -8.617 -2.114 2.151 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors 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+ --------------------------------------------------- +% ion-electron TOTEN = -23.301455 see above + kinetic energy EKIN = 0.082410 + kin. lattice EKIN_LAT= 0.000000 (temperature 318.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.219045 eV + + + +--------------------------------------- Ionic step 805 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01220 4.15006 4.18520 -0.01301 0.00428 -0.00850 + in kB 411.40798 425.54407 429.14766 -1.33426 0.43911 -0.87158 + external pressure = 422.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.14 kB + total pressure = 428.17 kB + Total+kin. 421.399 432.890 430.217 -9.660 -2.363 2.316 + volume of cell : 15.62 + direct lattice 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without entropy= -23.32085983 ML energy(sigma->0) = -23.32085983 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 9672 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.320860 see above + kinetic energy EKIN = 0.097758 + kin. lattice EKIN_LAT= 0.000000 (temperature 378.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.223101 eV + + + +--------------------------------------- Ionic step 806 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04797 4.16713 4.17616 -0.00936 0.00383 -0.00824 + in kB 415.07598 427.29497 428.22041 -0.96027 0.39277 -0.84503 + external pressure = 423.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.31 kB + total pressure = 430.84 kB + Total+kin. 426.338 437.228 428.944 -11.272 -2.180 2.004 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.51414 0.17585 1.34919 -1.133607 0.579431 0.513382 + 0.16872 1.47452 0.14232 1.133607 -0.579431 -0.513382 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34056430 eV + + ML energy without entropy= -23.34056430 ML energy(sigma->0) = -23.34056430 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9684 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.340564 see above + kinetic energy EKIN = 0.113842 + kin. lattice EKIN_LAT= 0.000000 (temperature 440.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.226723 eV + + + +--------------------------------------- Ionic step 807 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08161 4.18116 4.16881 -0.00605 0.00304 -0.00756 + in kB 418.52601 428.73370 427.46701 -0.62028 0.31213 -0.77491 + external pressure = 424.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.30 kB + total pressure = 433.21 kB + Total+kin. 431.135 440.619 427.865 -12.610 -1.474 1.284 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.50573 0.18310 1.34756 -0.991562 0.431726 0.534346 + 0.17249 1.46928 0.14235 0.991562 -0.431726 -0.534346 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35896081 eV + + ML energy without entropy= -23.35896081 ML energy(sigma->0) = -23.35896081 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9696 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358961 see above + kinetic energy EKIN = 0.128227 + kin. lattice EKIN_LAT= 0.000000 (temperature 496.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.230734 eV + + + +--------------------------------------- Ionic step 808 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11131 4.19091 4.16368 -0.00324 0.00199 -0.00656 + in kB 421.57099 429.73342 426.94099 -0.33188 0.20432 -0.67277 + external pressure = 426.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.28 kB + total pressure = 435.36 kB + Total+kin. 435.452 443.276 427.350 -13.526 -0.681 0.790 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.49668 0.19079 1.34614 -0.845066 0.272843 0.541878 + 0.17591 1.46361 0.14148 0.845066 -0.272843 -0.541878 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37481999 eV + + ML energy without entropy= -23.37481999 ML energy(sigma->0) = -23.37481999 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9708 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374820 see above + kinetic energy EKIN = 0.143480 + kin. lattice EKIN_LAT= 0.000000 (temperature 555.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.231340 eV + + + +--------------------------------------- Ionic step 809 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13905 4.19505 4.15998 -0.00104 0.00082 -0.00530 + in kB 424.41514 430.15739 426.56210 -0.10701 0.08399 -0.54368 + external pressure = 427.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.37 kB + total pressure = 437.41 kB + Total+kin. 441.136 444.190 426.917 -14.854 -0.214 0.422 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.48687 0.19843 1.34503 -0.680831 0.109743 0.543049 + 0.17997 1.45760 0.14040 0.680831 -0.109743 -0.543049 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38799692 eV + + ML energy without entropy= -23.38799692 ML energy(sigma->0) = -23.38799692 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9720 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387997 see above + kinetic energy EKIN = 0.163784 + kin. lattice EKIN_LAT= 0.000000 (temperature 633.54 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.224213 eV + + + +--------------------------------------- Ionic step 810 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16281 4.19322 4.15887 0.00047 -0.00050 -0.00380 + in kB 426.85135 429.96966 426.44829 0.04818 -0.05128 -0.38956 + external pressure = 427.76 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.09 kB + total pressure = 439.85 kB + Total+kin. 446.530 446.396 426.612 -17.317 0.969 -1.103 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.47631 0.20667 1.34503 -0.500298 -0.067389 0.531066 + 0.18456 1.45105 0.13935 0.500298 0.067389 -0.531066 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39782406 eV + + ML energy without entropy= -23.39782406 ML energy(sigma->0) = -23.39782406 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 9732 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397824 see above + kinetic energy EKIN = 0.179907 + kin. lattice EKIN_LAT= 0.000000 (temperature 695.91 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.217917 eV + + + +--------------------------------------- Ionic step 811 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18112 4.18547 4.15930 0.00098 -0.00172 -0.00221 + in kB 428.72905 429.17492 426.49153 0.10092 -0.17627 -0.22625 + external pressure = 428.13 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.55 kB + total pressure = 440.68 kB + Total+kin. 451.551 443.764 426.737 -17.664 0.989 -1.220 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.46526 0.21424 1.34498 -0.300700 -0.235028 0.516563 + 0.19019 1.44465 0.13807 0.300700 0.235028 -0.516563 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40303971 eV + + ML energy without entropy= -23.40303971 ML energy(sigma->0) = -23.40303971 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9744 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.403040 see above + kinetic energy EKIN = 0.187068 + kin. lattice EKIN_LAT= 0.000000 (temperature 723.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.215972 eV + + + +--------------------------------------- Ionic step 812 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19116 4.17256 4.16218 0.00053 -0.00281 -0.00066 + in kB 429.75855 427.85197 426.78726 0.05470 -0.28837 -0.06811 + external pressure = 428.13 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.06 kB + total pressure = 441.19 kB + Total+kin. 454.219 441.851 427.494 -17.671 1.544 -1.419 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.45365 0.22146 1.34474 -0.095680 -0.399479 0.493473 + 0.19567 1.43815 0.13590 0.095680 0.399479 -0.493473 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40304953 eV + + ML energy without entropy= -23.40304953 ML energy(sigma->0) = -23.40304953 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9756 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.403050 see above + kinetic energy EKIN = 0.191065 + kin. lattice EKIN_LAT= 0.000000 (temperature 739.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.211985 eV + + + +--------------------------------------- Ionic step 813 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19210 4.15548 4.16765 -0.00090 -0.00365 0.00073 + in kB 429.85475 426.09996 427.34840 -0.09203 -0.37395 0.07531 + external pressure = 427.77 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.09 kB + total pressure = 440.85 kB + Total+kin. 455.294 438.836 428.433 -17.412 2.279 -2.532 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.44195 0.22830 1.34489 0.115095 -0.555966 0.459131 + 0.20155 1.43190 0.13320 -0.115095 0.555966 -0.459131 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39798036 eV + + ML energy without entropy= -23.39798036 ML energy(sigma->0) = -23.39798036 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9768 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.397980 see above + kinetic energy EKIN = 0.184332 + kin. lattice EKIN_LAT= 0.000000 (temperature 713.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.213649 eV + + + +--------------------------------------- Ionic step 814 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18357 4.13650 4.17515 -0.00316 -0.00409 0.00183 + in kB 428.98088 424.15449 428.11721 -0.32367 -0.41932 0.18723 + external pressure = 427.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.16 kB + total pressure = 439.24 kB + Total+kin. 453.525 434.386 429.823 -15.826 2.520 -3.311 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.43044 0.23479 1.34525 0.321568 -0.694810 0.413967 + 0.20730 1.42672 0.12983 -0.321568 0.694810 -0.413967 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38854470 eV + + ML energy without entropy= -23.38854470 ML energy(sigma->0) = -23.38854470 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9780 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388545 see above + kinetic energy EKIN = 0.169257 + kin. lattice EKIN_LAT= 0.000000 (temperature 654.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.219288 eV + + + +--------------------------------------- Ionic step 815 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16687 4.11551 4.18311 -0.00609 -0.00431 0.00260 + in kB 427.26790 422.00125 428.93287 -0.62419 -0.44158 0.26638 + external pressure = 426.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.00 kB + total pressure = 437.06 kB + Total+kin. 449.491 431.177 430.522 -14.682 2.134 -2.909 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.41956 0.24105 1.34554 0.517924 -0.825067 0.370914 + 0.21289 1.42196 0.12657 -0.517924 0.825067 -0.370914 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37464263 eV + + ML energy without entropy= -23.37464263 ML energy(sigma->0) = -23.37464263 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9792 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374643 see above + kinetic energy EKIN = 0.151130 + kin. lattice EKIN_LAT= 0.000000 (temperature 584.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.223513 eV + + + +--------------------------------------- Ionic step 816 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14358 4.09399 4.19170 -0.00947 -0.00420 0.00300 + in kB 424.87984 419.79541 429.81391 -0.97121 -0.43100 0.30808 + external pressure = 424.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.70 kB + total pressure = 434.53 kB + Total+kin. 444.647 427.173 431.781 -12.682 2.304 -2.972 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.40911 0.24651 1.34596 0.699754 -0.941366 0.322074 + 0.21779 1.41749 0.12295 -0.699754 0.941366 -0.322074 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35792885 eV + + ML energy without entropy= -23.35792885 ML energy(sigma->0) = -23.35792885 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9804 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.357929 see above + kinetic energy EKIN = 0.133607 + kin. lattice EKIN_LAT= 0.000000 (temperature 516.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.224322 eV + + + +--------------------------------------- Ionic step 817 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11391 4.07386 4.20028 -0.01319 -0.00382 0.00310 + in kB 421.83750 417.73106 430.69441 -1.35244 -0.39122 0.31813 + external pressure = 423.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.59 kB + total pressure = 432.02 kB + Total+kin. 439.979 423.175 432.893 -11.065 2.080 -3.154 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.39915 0.25128 1.34647 0.873422 -1.039982 0.269909 + 0.22260 1.41376 0.11913 -0.873422 1.039982 -0.269909 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33916856 eV + + ML energy without entropy= -23.33916856 ML energy(sigma->0) = -23.33916856 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9816 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.339169 see above + kinetic energy EKIN = 0.122120 + kin. lattice EKIN_LAT= 0.000000 (temperature 472.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.217049 eV + + + +--------------------------------------- Ionic step 818 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07842 4.05453 4.20893 -0.01720 -0.00313 0.00283 + in kB 418.19895 415.74875 431.58087 -1.76370 -0.32064 0.29003 + external pressure = 421.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.12 kB + total pressure = 429.97 kB + Total+kin. 435.273 420.156 434.467 -10.284 2.215 -3.685 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.38945 0.25568 1.34718 1.039989 -1.127258 0.209155 + 0.22718 1.41055 0.11478 -1.039989 1.127258 -0.209155 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31846453 eV + + ML energy without entropy= -23.31846453 ML energy(sigma->0) = -23.31846453 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 818( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.4725192E-01 (-0.1735685E+02) + number of electron 15.9999990 magnetization + augmentation part 8.4614536 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.43533569 + -Hartree energ DENC = -151.76570722 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64075668 + PAW double counting = 2750.22269075 -2768.77997631 + entropy T*S EENTRO = 0.02580589 + eigenvalues EBANDS = 111.34144655 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.22939658 eV + + energy without entropy = -23.25520247 energy(sigma->0) = -23.23799854 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 818( 2) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.9370946E-01 (-0.9370298E-01) + number of electron 15.9999990 magnetization + augmentation part 8.4614536 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.43533569 + -Hartree energ DENC = -151.76570722 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64075668 + PAW double counting = 2750.22269075 -2768.77997631 + entropy T*S EENTRO = 0.02580485 + eigenvalues EBANDS = 111.24773813 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32310604 eV + + energy without entropy = -23.34891089 energy(sigma->0) = -23.33170766 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 818( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.8392579E-03 (-0.8392575E-03) + number of electron 15.9999990 magnetization + augmentation part 8.4614536 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.43533569 + -Hartree energ DENC = -151.76570722 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64075668 + PAW double counting = 2750.22269075 -2768.77997631 + entropy T*S EENTRO = 0.02580475 + eigenvalues EBANDS = 111.24689897 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32394530 eV + + energy without entropy = -23.34975005 energy(sigma->0) = -23.33254688 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 818( 4) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0042: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1422449E-04 (-0.1422442E-04) + number of electron 15.9999992 magnetization + augmentation part 8.4541150 magnetization + + Broyden mixing: + rms(total) = 0.37317E+00 rms(broyden)= 0.34413E+00 + rms(prec ) = 0.71175E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.43533569 + -Hartree energ DENC = -151.76570722 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64075668 + PAW double counting = 2750.22269075 -2768.77997631 + entropy T*S EENTRO = 0.02580475 + eigenvalues EBANDS = 111.24688474 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.32395952 eV + + energy without entropy = -23.34976427 energy(sigma->0) = -23.33256111 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 818( 5) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0034: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0071: real time 0.0075 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.2628617E-01 (-0.3732658E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4637730 magnetization + + Broyden mixing: + rms(total) = 0.32568E+00 rms(broyden)= 0.32408E+00 + rms(prec ) = 0.10543E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5847 + 0.5847 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.43533569 + -Hartree energ DENC = -151.37725837 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58772071 + PAW double counting = 2753.95460756 -2772.42846896 + entropy T*S EENTRO = 0.02542089 + eigenvalues EBANDS = 110.80214541 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.35024569 eV + + energy without entropy = -23.37566658 energy(sigma->0) = -23.35871932 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 818( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0019 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0071: real time 0.0076 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.6771507E-02 (-0.9398529E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4641659 magnetization + + Broyden mixing: + rms(total) = 0.30720E+00 rms(broyden)= 0.30553E+00 + rms(prec ) = 0.98996E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2797 + 2.4125 0.1470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.43533569 + -Hartree energ DENC = -151.36137733 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58435547 + PAW double counting = 2754.05732509 -2772.53883167 + entropy T*S EENTRO = 0.02536341 + eigenvalues EBANDS = 110.80410376 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.34347418 eV + + energy without entropy = -23.36883759 energy(sigma->0) = -23.35192865 + + 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--------------------------------------------------- + total energy ETOTAL = -23.197849 eV + + + +--------------------------------------- Ionic step 822 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.93691 4.01417 4.22727 -0.02971 0.00218 -0.00272 + in kB 403.68849 411.61006 433.46184 -3.04617 0.22335 -0.27863 + external pressure = 416.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.80 kB + total pressure = 420.05 kB + Total+kin. 409.202 411.747 439.212 -3.897 0.879 -3.548 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.36002 0.26473 1.35397 1.513341 -1.300043 -0.140679 + 0.23915 1.40395 0.09202 -1.513341 1.300043 0.140679 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24753999 eV + + ML energy without entropy= -23.24753999 ML energy(sigma->0) = -23.24753999 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9876 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.247540 see above + kinetic energy EKIN = 0.051204 + kin. lattice EKIN_LAT= 0.000000 (temperature 198.07 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.196336 eV + + + +--------------------------------------- Ionic step 823 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91526 4.01725 4.22425 -0.03071 0.00363 -0.00482 + in kB 401.46845 411.92600 433.15165 -3.14941 0.37173 -0.49441 + external pressure = 415.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.30 kB + total pressure = 418.81 kB + Total+kin. 404.994 411.946 439.502 -3.177 0.061 -2.355 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.35515 0.26479 1.35624 1.570776 -1.294976 -0.239332 + 0.23939 1.40432 0.08589 -1.570776 1.294976 0.239332 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23845462 eV + + ML energy without entropy= -23.23845462 ML energy(sigma->0) = -23.23845462 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9888 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.238455 see above + kinetic energy EKIN = 0.043454 + kin. lattice EKIN_LAT= 0.000000 (temperature 168.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.195001 eV + + + +--------------------------------------- Ionic step 824 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90502 4.02445 4.21814 -0.03063 0.00492 -0.00686 + in kB 400.41777 412.66453 432.52545 -3.14093 0.50419 -0.70365 + external pressure = 415.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.77 kB + total pressure = 417.97 kB + Total+kin. 402.559 412.876 438.472 -2.915 -0.539 -0.598 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.35156 0.26404 1.35816 1.596877 -1.274823 -0.332663 + 0.23813 1.40524 0.07985 -1.596877 1.274823 0.332663 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23465305 eV + + ML energy without entropy= -23.23465305 ML energy(sigma->0) = -23.23465305 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9900 0 + IONSTEP: cpu time 0.0004: real time 0.0016 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.234653 see above + kinetic energy EKIN = 0.037378 + kin. lattice EKIN_LAT= 0.000000 (temperature 144.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.197275 eV + + + +--------------------------------------- Ionic step 825 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.90405 4.03385 4.21038 -0.02980 0.00596 -0.00861 + in kB 400.31880 413.62873 431.72986 -3.05526 0.61140 -0.88235 + external pressure = 415.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.43 kB + total pressure = 417.66 kB + Total+kin. 402.168 414.111 436.688 -2.886 -0.552 0.671 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.34898 0.26260 1.35937 1.598987 -1.245510 -0.413299 + 0.23573 1.40632 0.07420 -1.598987 1.245510 0.413299 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.23498858 eV + + ML energy without entropy= -23.23498858 ML energy(sigma->0) = -23.23498858 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0048 + RANDOM_SEED = 688344966 9912 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.234989 see above + kinetic energy EKIN = 0.038026 + kin. lattice EKIN_LAT= 0.000000 (temperature 147.09 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.196962 eV + + + +--------------------------------------- Ionic step 826 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.91109 4.04951 4.20023 -0.02795 0.00684 -0.01025 + in kB 401.04088 415.23444 430.68885 -2.86607 0.70146 -1.05143 + external pressure = 415.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.87 kB + total pressure = 418.53 kB + Total+kin. 402.946 416.828 435.804 -3.264 -1.395 1.536 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.34746 0.26002 1.36028 1.580074 -1.192712 -0.492484 + 0.23248 1.40835 0.06840 -1.580074 1.192712 0.492484 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24030691 eV + + ML energy without entropy= -23.24030691 ML energy(sigma->0) = -23.24030691 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9924 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.240307 see above + kinetic energy EKIN = 0.046180 + kin. lattice EKIN_LAT= 0.000000 (temperature 178.63 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194127 eV + + + +--------------------------------------- Ionic step 827 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.92880 4.07041 4.18903 -0.02507 0.00737 -0.01146 + in kB 402.85654 417.37685 429.54045 -2.57034 0.75600 -1.17546 + external pressure = 416.59 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.60 kB + total pressure = 420.19 kB + Total+kin. 405.882 420.807 433.886 -4.502 -1.800 2.439 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.34730 0.25628 1.36053 1.531945 -1.115483 -0.559676 + 0.22797 1.41137 0.06299 -1.531945 1.115483 0.559676 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25191065 eV + + ML energy without entropy= -23.25191065 ML energy(sigma->0) = -23.25191065 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 9936 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.251911 see above + kinetic energy EKIN = 0.059556 + kin. lattice EKIN_LAT= 0.000000 (temperature 230.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.192354 eV + + + +--------------------------------------- Ionic step 828 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95379 4.09452 4.17727 -0.02151 0.00756 -0.01226 + in kB 405.41923 419.84951 428.33407 -2.20552 0.77500 -1.25664 + external pressure = 417.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.65 kB + total pressure = 422.51 kB + Total+kin. 410.156 425.416 431.969 -6.101 -2.104 2.835 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.34809 0.25168 1.36040 1.460735 -1.016398 -0.617597 + 0.22237 1.41541 0.05805 -1.460735 1.016398 0.617597 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26784327 eV + + ML energy without entropy= -23.26784327 ML energy(sigma->0) = -23.26784327 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 828( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.8026067E-01 (-0.1881955E+01) + number of electron 15.9999992 magnetization + augmentation part 8.4645868 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.36773574 + -Hartree energ DENC = -152.09260175 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61172588 + PAW double counting = 2753.71671775 -2772.21978062 + entropy T*S EENTRO = 0.02383151 + eigenvalues EBANDS = 110.56736678 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.23955342 eV + + energy without entropy = -23.26338493 energy(sigma->0) = -23.24749725 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 828( 2) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0034 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1745863E-01 (-0.1745803E-01) + number of electron 15.9999992 magnetization + augmentation part 8.4645868 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.36773574 + -Hartree energ DENC = -152.09260175 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61172588 + PAW double counting = 2753.71671775 -2772.21978062 + entropy T*S EENTRO = 0.02383064 + eigenvalues EBANDS = 110.54990902 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.25701205 eV + + energy without entropy = -23.28084269 energy(sigma->0) = -23.26495559 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 828( 3) --------------------------------------- + + + EDDAV: cpu time 0.0029: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2753635E-03 (-0.2753623E-03) + number of electron 15.9999992 magnetization + augmentation part 8.4645868 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.36773574 + -Hartree energ DENC = -152.09260175 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61172588 + PAW double counting = 2753.71671775 -2772.21978062 + entropy T*S EENTRO = 0.02383060 + eigenvalues EBANDS = 110.54963369 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.25728741 eV + + energy without entropy = -23.28111801 energy(sigma->0) = -23.26523094 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 828( 4) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0039: real time 0.0039 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.4117818E-05 (-0.4118767E-05) + number of electron 15.9999999 magnetization + augmentation part 8.4567625 magnetization + + Broyden mixing: + rms(total) = 0.14258E+00 rms(broyden)= 0.13198E+00 + rms(prec ) = 0.24639E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.36773574 + -Hartree energ DENC = -152.09260175 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.61172588 + PAW double counting = 2753.71671775 -2772.21978062 + entropy T*S EENTRO = 0.02383060 + eigenvalues EBANDS = 110.54962958 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.25729153 eV + + energy without entropy = -23.28112212 energy(sigma->0) = -23.26523506 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 828( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0042: real time 0.0042 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0077: real time 0.0081 + + eigenvalue-minimisations : 50 + total energy-change (2. order) : 0.1686933E-02 (-0.6577476E-03) + number of electron 15.9999999 magnetization + augmentation part 8.4592299 magnetization + + Broyden mixing: + rms(total) = 0.81935E-01 rms(broyden)= 0.81189E-01 + rms(prec ) = 0.16206E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0594 + 2.0594 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.36773574 + -Hartree energ DENC = -151.94879369 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59961833 + PAW double counting = 2752.50456657 -2771.01470618 + entropy T*S EENTRO = 0.02472677 + eigenvalues EBANDS = 110.42579658 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.25560460 eV + + energy without entropy = -23.28033136 energy(sigma->0) = -23.26384685 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 828( 6) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0034: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0071: real time 0.0072 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1672688E-01 (-0.1348175E-01) + number of electron 15.9999999 magnetization + augmentation part 8.4603566 magnetization + + Broyden mixing: + rms(total) = 0.17324E+00 rms(broyden)= 0.17278E+00 + rms(prec ) = 0.64313E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2663 + 2.3804 0.1522 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.36773574 + -Hartree energ DENC = -151.88517079 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59621583 + PAW double counting = 2750.39653610 -2768.94105842 + entropy T*S EENTRO = 0.02534474 + eigenvalues EBANDS = 110.38261403 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27233147 eV + + energy without entropy = -23.29767622 energy(sigma->0) = -23.28077972 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 828( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0014 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0034: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0070: real time 0.0072 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.1558031E-01 (-0.1215776E-01) + number of electron 15.9999999 magnetization + augmentation part 8.4601550 magnetization + + Broyden mixing: + rms(total) = 0.15931E-01 rms(broyden)= 0.12456E-01 + rms(prec ) = 0.35503E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3138 + 2.4818 1.3147 0.1450 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.36773574 + -Hartree energ DENC = -151.85039416 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59543112 + PAW double counting = 2749.09702141 -2767.66602865 + entropy T*S EENTRO = 0.02559587 + eigenvalues EBANDS = 110.38843622 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.25675116 eV + + energy without entropy = -23.28234703 energy(sigma->0) = -23.26528312 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 828( 8) --------------------------------------- + + + POTLOK: cpu time 0.0014: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0036: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0072: real time 0.0075 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.4016380E-03 (-0.2261117E-03) + number of electron 15.9999999 magnetization + augmentation part 8.4597361 magnetization + + Broyden mixing: + rms(total) = 0.93657E-02 rms(broyden)= 0.93488E-02 + rms(prec ) = 0.33331E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2139 + 2.4924 1.5378 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+------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0004: real time 0.0004 + FORLOC: cpu time 0.0000: real time 0.0000 + FORNL : cpu time 0.0008: real time 0.0008 + STRESS: cpu time 0.0025: real time 0.0025 + FORCOR: cpu time 0.0010: real time 0.0010 + FORHAR: cpu time 0.0002: real time 0.0002 + MIXING: cpu time 0.0002: real time 0.0002 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 176.93127 176.93127 176.93127 + Ewald -451.40457 -445.30795 -441.65514 -3.67457 1.61707 -2.26665 + Hartree 48.89225 50.89186 52.06596 -0.97382 0.45346 -0.61340 + E(xc) -82.88511 -82.85213 -82.83060 0.05642 -0.02723 0.03601 + Local 143.41586 136.63043 132.62418 4.18927 -1.90949 2.61781 + n-local -61.32046 -60.47211 -59.97806 -0.00945 0.00997 -0.00935 + augment 71.65663 70.94209 70.49819 -0.02481 0.03156 -0.02618 + Kinetic 158.88195 157.68899 156.97574 -0.38803 0.21158 -0.26165 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.16783 4.45246 4.63153 -0.82500 0.38691 -0.52341 + in kB 427.36646 456.55208 474.91427 -84.59459 39.67370 -53.67022 + external pressure = 452.94 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.65 kB + total pressure = 457.59 kB + Total+kin. 432.103 462.119 478.549 -88.490 36.794 -49.578 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 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0.05805 -1.789119 1.396297 0.916917 + ----------------------------------------------------------------------------------- + total drift: 0.004037 0.002094 0.007273 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.25630179 eV + + energy without entropy= -23.28205939 energy(sigma->0) = -23.26488765 + + d Force =-0.6557557E-01[-0.117E+00,-0.139E-01] d Energy =-0.6348385E-01-0.209E-02 + d Force =-0.1069145E+01[-0.186E+01,-0.276E+00] d Ewald =-0.1067600E+01-0.154E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0032: real time 0.0032 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.1331: real time 0.1341 + RANDOM_SEED = 688344966 9948 0 + IONSTEP: cpu time 0.0001: real time 0.0001 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.256302 see above + kinetic energy EKIN = 0.078064 + kin. lattice EKIN_LAT= 0.000000 (temperature 301.96 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.178238 eV + + maximum distance moved by ions : 0.37E-02 + + + +--------------------------------------- Ionic step 829 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01045 4.14352 4.18995 -0.01750 0.00737 -0.01247 + in kB 411.22901 424.87356 429.63470 -1.79477 0.75595 -1.27913 + external pressure = 421.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.18 kB + total pressure = 428.09 kB + Total+kin. 418.893 432.984 432.395 -8.574 -1.753 2.808 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.35040 0.24606 1.35976 1.365767 -0.901473 -0.665823 + 0.21557 1.42022 0.05378 -1.365767 0.901473 0.665823 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28733655 eV + + ML energy without entropy= -23.28733655 ML energy(sigma->0) = -23.28733655 + + MLFF: cpu time 0.0034: real time 0.0037 + LOOP+: cpu time 0.1982: real time 0.2021 + RANDOM_SEED = 688344966 9960 0 + IONSTEP: cpu time 0.0005: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.287337 see above + kinetic energy EKIN = 0.099716 + kin. lattice EKIN_LAT= 0.000000 (temperature 385.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187620 eV + + + +--------------------------------------- Ionic step 830 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04968 4.16573 4.17968 -0.01339 0.00682 -0.01195 + in kB 415.25206 427.15118 428.58156 -1.37337 0.69959 -1.22566 + external pressure = 423.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.55 kB + total pressure = 431.21 kB + Total+kin. 426.656 436.113 430.859 -10.631 -1.217 2.608 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.35386 0.24039 1.35855 1.233515 -0.773344 -0.697574 + 0.20751 1.42553 0.05006 -1.233515 0.773344 0.697574 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30978458 eV + + ML energy without entropy= -23.30978458 ML energy(sigma->0) = -23.30978458 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 9972 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.309785 see above + kinetic energy EKIN = 0.118301 + kin. lattice EKIN_LAT= 0.000000 (temperature 457.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.191484 eV + + + +--------------------------------------- Ionic step 831 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08703 4.18596 4.17059 -0.00953 0.00590 -0.01104 + in kB 419.08169 429.22565 427.64937 -0.97759 0.60518 -1.13246 + external pressure = 425.32 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.66 kB + total pressure = 433.98 kB + Total+kin. 431.755 440.253 429.932 -12.051 -0.940 2.210 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 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ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.331385 see above + kinetic energy EKIN = 0.137817 + kin. lattice EKIN_LAT= 0.000000 (temperature 533.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.193567 eV + + + +--------------------------------------- Ionic step 832 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12381 4.20208 4.16367 -0.00605 0.00464 -0.00959 + in kB 422.85251 430.87888 426.93979 -0.62085 0.47603 -0.98355 + external pressure = 426.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.24 kB + total pressure = 437.13 kB + Total+kin. 438.898 443.422 429.072 -14.143 -0.209 1.508 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.36274 0.22760 1.35457 0.925226 -0.475692 -0.731928 + 0.19000 1.43793 0.04349 -0.925226 0.475692 0.731928 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35219006 eV + + ML energy without entropy= -23.35219006 ML energy(sigma->0) = -23.35219006 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 9996 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.352190 see above + kinetic energy EKIN = 0.159142 + kin. lattice EKIN_LAT= 0.000000 (temperature 615.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.193048 eV + + + +--------------------------------------- Ionic step 833 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15759 4.21305 4.15971 -0.00317 0.00312 -0.00766 + in kB 426.31681 432.00335 426.53435 -0.32551 0.31985 -0.78552 + external pressure = 428.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.58 kB + total pressure = 439.86 kB + Total+kin. 445.759 445.629 428.205 -15.931 0.965 0.079 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.36857 0.22058 1.35197 0.739494 -0.314028 -0.727827 + 0.18014 1.44446 0.04137 -0.739494 0.314028 0.727827 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37093487 eV + + ML energy without entropy= -23.37093487 ML energy(sigma->0) = -23.37093487 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10008 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370935 see above + kinetic energy EKIN = 0.177546 + kin. lattice EKIN_LAT= 0.000000 (temperature 686.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.193389 eV + + + +--------------------------------------- Ionic step 834 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18451 4.21887 4.15812 -0.00104 0.00140 -0.00557 + in kB 429.07712 432.60041 426.37078 -0.10710 0.14316 -0.57159 + external pressure = 429.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.73 kB + total pressure = 442.08 kB + Total+kin. 450.309 448.154 427.766 -17.260 1.528 -0.383 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.37420 0.21305 1.34931 0.546257 -0.140379 -0.715597 + 0.16959 1.45139 0.03983 -0.546257 0.140379 0.715597 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38543573 eV + + ML energy without entropy= -23.38543573 ML energy(sigma->0) = -23.38543573 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10020 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.385436 see above + kinetic energy EKIN = 0.191545 + kin. lattice EKIN_LAT= 0.000000 (temperature 740.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.193891 eV + + + +--------------------------------------- Ionic step 835 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.20380 4.21853 4.15875 0.00019 -0.00040 -0.00346 + in kB 431.05522 432.56571 426.43510 0.01987 -0.04119 -0.35494 + external pressure = 430.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.47 kB + total pressure = 443.49 kB + Total+kin. 453.042 449.418 428.005 -18.067 1.942 -0.629 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.37995 0.20511 1.34638 0.348433 0.040875 -0.697846 + 0.15886 1.45850 0.03843 -0.348433 -0.040875 0.697846 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39464313 eV + + ML energy without entropy= -23.39464313 ML energy(sigma->0) = -23.39464313 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10032 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394643 see above + kinetic energy EKIN = 0.207322 + kin. lattice EKIN_LAT= 0.000000 (temperature 801.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187321 eV + + + +--------------------------------------- Ionic step 836 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21527 4.21122 4.16259 0.00044 -0.00217 -0.00132 + in kB 432.23119 431.81554 426.82915 0.04469 -0.22294 -0.13545 + external pressure = 430.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.91 kB + total pressure = 445.20 kB + Total+kin. 457.052 449.928 428.617 -19.663 2.857 -1.421 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.38570 0.19689 1.34303 0.139562 0.229024 -0.668884 + 0.14728 1.46588 0.03751 -0.139562 -0.229024 0.668884 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39843110 eV + + ML energy without entropy= -23.39843110 ML energy(sigma->0) = -23.39843110 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10044 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.398431 see above + kinetic energy EKIN = 0.213128 + kin. lattice EKIN_LAT= 0.000000 (temperature 824.41 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.185303 eV + + + +--------------------------------------- Ionic step 837 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21771 4.19782 4.16907 -0.00037 -0.00366 0.00059 + in kB 432.48146 430.44129 427.49358 -0.03799 -0.37571 0.06019 + external pressure = 430.14 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.25 kB + total pressure = 444.39 kB + Total+kin. 456.646 446.871 429.643 -18.247 3.408 -1.877 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.39131 0.18882 1.33929 -0.066278 0.407590 -0.632040 + 0.13581 1.47264 0.03682 0.066278 -0.407590 0.632040 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39632215 eV + + ML energy without entropy= -23.39632215 ML energy(sigma->0) = -23.39632215 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10056 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396322 see above + kinetic energy EKIN = 0.208921 + kin. lattice EKIN_LAT= 0.000000 (temperature 808.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.187401 eV + + + +--------------------------------------- Ionic step 838 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21124 4.17858 4.17940 -0.00218 -0.00475 0.00216 + in kB 431.81754 428.46879 428.55255 -0.22352 -0.48678 0.22118 + external pressure = 429.61 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 14.35 kB + total pressure = 443.96 kB + Total+kin. 456.147 444.197 431.545 -17.860 4.930 -3.588 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.39667 0.18089 1.33480 -0.270861 0.581644 -0.575925 + 0.12418 1.47921 0.03696 0.270861 -0.581644 0.575925 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38908133 eV + + ML energy without entropy= -23.38908133 ML energy(sigma->0) = -23.38908133 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10068 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389081 see above + kinetic energy EKIN = 0.202634 + kin. lattice EKIN_LAT= 0.000000 (temperature 783.82 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.186447 eV + + + +--------------------------------------- Ionic step 839 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19668 4.15500 4.19145 -0.00487 -0.00534 0.00324 + in kB 430.32513 426.05082 429.78850 -0.49942 -0.54791 0.33271 + external pressure = 428.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 13.38 kB + total pressure = 442.10 kB + Total+kin. 452.614 440.054 433.638 -16.660 5.309 -4.170 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.40199 0.17350 1.32971 -0.467149 0.745188 -0.510483 + 0.11314 1.48551 0.03726 0.467149 -0.745188 0.510483 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37688153 eV + + ML energy without entropy= -23.37688153 ML energy(sigma->0) = -23.37688153 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10080 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376882 see above + kinetic energy EKIN = 0.187301 + kin. lattice EKIN_LAT= 0.000000 (temperature 724.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.189580 eV + + + +--------------------------------------- Ionic step 840 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17467 4.12954 4.20462 -0.00827 -0.00535 0.00380 + in kB 428.06772 423.44015 431.13908 -0.84790 -0.54812 0.38948 + external pressure = 427.55 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.27 kB + total pressure = 439.82 kB + Total+kin. 449.002 434.668 435.782 -14.752 5.592 -5.028 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.40699 0.16686 1.32418 -0.655398 0.890481 -0.433365 + 0.10236 1.49113 0.03808 0.655398 -0.890481 0.433365 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36099817 eV + + ML energy without entropy= -23.36099817 ML energy(sigma->0) = -23.36099817 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10092 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.360998 see above + kinetic energy EKIN = 0.166937 + kin. lattice EKIN_LAT= 0.000000 (temperature 645.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.194061 eV + + + +--------------------------------------- Ionic step 841 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14672 4.10468 4.21691 -0.01209 -0.00491 0.00389 + in kB 425.20157 420.89086 432.39902 -1.23984 -0.50323 0.39903 + external pressure = 426.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.61 kB + total pressure = 436.77 kB + Total+kin. 443.954 429.102 437.262 -12.635 4.640 -4.543 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.41156 0.16139 1.31850 -0.831298 1.013875 -0.355899 + 0.09210 1.49617 0.03880 0.831298 -1.013875 0.355899 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34247566 eV + + ML energy without entropy= -23.34247566 ML energy(sigma->0) = -23.34247566 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10104 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342476 see above + kinetic energy EKIN = 0.143277 + kin. lattice EKIN_LAT= 0.000000 (temperature 554.22 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.199199 eV + + + +--------------------------------------- Ionic step 842 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11490 4.08168 4.22849 -0.01606 -0.00398 0.00344 + in kB 421.93871 418.53264 433.58711 -1.64698 -0.40833 0.35268 + external pressure = 424.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.05 kB + total pressure = 433.73 kB + Total+kin. 437.627 424.337 439.240 -10.311 4.563 -5.109 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.41571 0.15670 1.31245 -0.990712 1.116393 -0.267972 + 0.08269 1.50031 0.04004 0.990712 -1.116393 0.267972 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32299247 eV + + ML energy without entropy= -23.32299247 ML energy(sigma->0) = -23.32299247 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10116 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.322992 see above + kinetic energy EKIN = 0.121238 + kin. lattice EKIN_LAT= 0.000000 (temperature 468.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201755 eV + + + +--------------------------------------- Ionic step 843 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08173 4.06099 4.23819 -0.01994 -0.00275 0.00254 + in kB 418.53794 416.41114 434.58093 -2.04503 -0.28196 0.26086 + external pressure = 423.18 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.59 kB + total pressure = 430.77 kB + Total+kin. 431.478 420.581 440.254 -8.135 4.307 -4.853 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.41898 0.15238 1.30652 -1.130739 1.201280 -0.175985 + 0.07394 1.50339 0.04176 1.130739 -1.201280 0.175985 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30337649 eV + + ML energy without entropy= -23.30337649 ML energy(sigma->0) = -23.30337649 + + MLFF: cpu time 0.0031: real time 0.0032 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0040: real time 0.0043 + + +--------------------------------------- Iteration 843( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0030: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.5651191E-01 (-0.1995359E+02) + number of electron 15.9999999 magnetization + augmentation part 8.4597699 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.13838623 + -Hartree energ DENC = -152.01164113 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64726803 + PAW double counting = 2748.44307776 -2767.02093189 + entropy T*S EENTRO = 0.02578028 + eigenvalues EBANDS = 111.33407279 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19983761 eV + + energy without entropy = -23.22561789 energy(sigma->0) = -23.20843104 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 843( 2) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1075599E+00 (-0.1075543E+00) + number of electron 15.9999999 magnetization + augmentation part 8.4597699 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.13838623 + -Hartree energ DENC = -152.01164113 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64726803 + PAW double counting = 2748.44307776 -2767.02093189 + entropy T*S EENTRO = 0.02579275 + eigenvalues EBANDS = 111.22650041 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30739752 eV + + energy without entropy = -23.33319028 energy(sigma->0) = -23.31599511 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 843( 3) --------------------------------------- + + + EDDAV: cpu time 0.0029: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9428518E-03 (-0.9428504E-03) + number of electron 15.9999999 magnetization + augmentation part 8.4597699 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.13838623 + -Hartree energ DENC = -152.01164113 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64726803 + PAW double counting = 2748.44307776 -2767.02093189 + entropy T*S EENTRO = 0.02579247 + eigenvalues EBANDS = 111.22555784 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30834038 eV + + energy without entropy = -23.33413285 energy(sigma->0) = -23.31693787 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 843( 4) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0042: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1700088E-04 (-0.1700128E-04) + number of electron 15.9999991 magnetization + augmentation part 8.4512549 magnetization + + Broyden mixing: + rms(total) = 0.39351E+00 rms(broyden)= 0.36232E+00 + rms(prec ) = 0.74210E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.13838623 + -Hartree energ DENC = -152.01164113 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64726803 + PAW double counting = 2748.44307776 -2767.02093189 + entropy T*S EENTRO = 0.02579246 + eigenvalues EBANDS = 111.22554085 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30835738 eV + + energy without entropy = -23.33414984 energy(sigma->0) = -23.31695487 + + 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energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.13838623 + -Hartree energ DENC = -151.55812511 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.58664586 + PAW double counting = 2752.60362602 -2771.08755006 + entropy T*S EENTRO = 0.02570190 + eigenvalues EBANDS = 110.73807622 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30908864 eV + + energy without entropy = -23.33479054 energy(sigma->0) = -23.31765594 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 843( 6) --------------------------------------- + + + POTLOK: cpu time 0.0015: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 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external pressure = 436.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.59 kB + total pressure = 444.24 kB + Total+kin. 437.229 422.586 472.907 -81.275 -8.135 7.020 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.205E+02 -.218E+02 0.323E+01 -.236E+02 0.250E+02 -.375E+01 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= -23.30302433 eV + + energy without entropy= -23.32855949 energy(sigma->0) = -23.31153605 + + d Force = 0.6612661E-01[-0.556E+00, 0.688E+00] d Energy = 0.4672255E-01 0.194E-01 + d Force = 0.7855041E+00[-0.973E+01, 0.113E+02] d Ewald = 0.7706505E+00 0.149E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0032: real time 0.0032 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0112: real time 0.0112 + RANDOM_SEED = 688344966 10128 0 + IONSTEP: cpu time 0.0001: real time 0.0001 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.303024 see above + kinetic energy EKIN = 0.099482 + kin. lattice EKIN_LAT= 0.000000 (temperature 384.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + 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0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.285743 see above + kinetic energy EKIN = 0.083770 + kin. lattice EKIN_LAT= 0.000000 (temperature 324.04 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201972 eV + + + +--------------------------------------- Ionic step 845 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02049 4.03288 4.24950 -0.02629 0.00022 -0.00022 + in kB 412.25888 413.52868 435.74076 -2.69528 0.02205 -0.02292 + external pressure = 420.51 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.39 kB + total pressure = 425.90 kB + Total+kin. 420.841 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-------------------------------------------------------------------------------------- + Total: 3.99665 4.02684 4.25080 -0.02833 0.00161 -0.00176 + in kB 409.81417 412.90931 435.87448 -2.90476 0.16491 -0.18025 + external pressure = 419.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.09 kB + total pressure = 423.63 kB + Total+kin. 416.140 413.287 441.454 -3.755 1.501 -1.252 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.42219 0.14580 1.28796 -1.419436 1.333528 0.098734 + 0.05202 1.50864 0.04628 1.419436 -1.333528 -0.098734 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.25718368 eV + + ML energy without entropy= -23.25718368 ML energy(sigma->0) = -23.25718368 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10164 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.257184 see above + kinetic energy EKIN = 0.055232 + kin. lattice EKIN_LAT= 0.000000 (temperature 213.65 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.201951 eV + + + +--------------------------------------- Ionic step 847 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97684 4.02412 4.25016 -0.02981 0.00281 -0.00322 + in kB 407.78270 412.63029 435.80879 -3.05620 0.28862 -0.33026 + external pressure = 418.74 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.51 kB + total pressure = 422.25 kB + Total+kin. 413.070 412.739 440.939 -3.558 0.819 -0.032 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.42135 0.14524 1.28210 -1.476897 1.346015 0.173870 + 0.04611 1.50929 0.04678 1.476897 -1.346015 -0.173870 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24736177 eV + + ML energy without entropy= -23.24736177 ML energy(sigma->0) = -23.24736177 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10176 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.247362 see above + kinetic energy EKIN = 0.044122 + kin. lattice EKIN_LAT= 0.000000 (temperature 170.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.203239 eV + + + +--------------------------------------- Ionic step 848 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96466 4.02881 4.24758 -0.03018 0.00380 -0.00455 + in kB 406.53405 413.11137 435.54383 -3.09507 0.38928 -0.46657 + external pressure = 418.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.65 kB + total pressure = 421.05 kB + Total+kin. 410.285 413.213 439.652 -3.216 -0.251 0.742 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.41957 0.14606 1.27684 -1.510242 1.334184 0.238986 + 0.04140 1.50916 0.04703 1.510242 -1.334184 -0.238986 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24312594 eV + + ML energy without entropy= -23.24312594 ML energy(sigma->0) = -23.24312594 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10188 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.243126 see above + kinetic energy EKIN = 0.038113 + kin. lattice EKIN_LAT= 0.000000 (temperature 147.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.205013 eV + + + +--------------------------------------- Ionic step 849 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.95999 4.03777 4.24362 -0.02973 0.00460 -0.00574 + in kB 406.05434 414.03015 435.13854 -3.04836 0.47164 -0.58842 + external pressure = 418.41 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.64 kB + total pressure = 421.04 kB + Total+kin. 409.715 414.525 438.890 -3.501 -0.819 1.709 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.41661 0.14780 1.27181 -1.522156 1.307514 0.296744 + 0.03742 1.50862 0.04688 1.522156 -1.307514 -0.296744 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24328442 eV + + ML energy without entropy= -23.24328442 ML energy(sigma->0) = -23.24328442 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10200 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.243284 see above + kinetic energy EKIN = 0.040033 + kin. lattice EKIN_LAT= 0.000000 (temperature 154.85 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.203251 eV + + + +--------------------------------------- Ionic step 850 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.96350 4.05400 4.23828 -0.02817 0.00518 -0.00676 + in kB 406.41479 415.69418 434.59097 -2.88858 0.53145 -0.69301 + external pressure = 418.90 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.96 kB + total pressure = 421.86 kB + Total+kin. 410.086 417.372 438.128 -3.923 -1.447 2.438 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.41259 0.15074 1.26696 -1.510833 1.254885 0.347777 + 0.03448 1.50699 0.04632 1.510833 -1.254885 -0.347777 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.24938548 eV + + ML energy without entropy= -23.24938548 ML energy(sigma->0) = -23.24938548 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10212 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.249385 see above + kinetic energy EKIN = 0.048927 + kin. lattice EKIN_LAT= 0.000000 (temperature 189.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.200459 eV + + + +--------------------------------------- Ionic step 851 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.97579 4.07469 4.23229 -0.02571 0.00549 -0.00746 + in kB 407.67474 417.81577 433.97583 -2.63606 0.56317 -0.76545 + external pressure = 419.82 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.85 kB + total pressure = 423.67 kB + Total+kin. 412.384 420.948 437.685 -4.921 -1.632 3.405 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.40731 0.15459 1.26218 -1.474126 1.181939 0.387964 + 0.03252 1.50447 0.04488 1.474126 -1.181939 -0.387964 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.26086442 eV + + ML energy without entropy= -23.26086442 ML energy(sigma->0) = -23.26086442 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10224 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.260864 see above + kinetic energy EKIN = 0.063676 + kin. lattice EKIN_LAT= 0.000000 (temperature 246.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.197188 eV + + + +--------------------------------------- Ionic step 852 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 3.99661 4.09969 4.22474 -0.02236 0.00565 -0.00802 + in kB 409.81022 420.37974 433.20244 -2.29280 0.57941 -0.82254 + external pressure = 421.13 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.99 kB + total pressure = 426.12 kB + Total+kin. 415.390 425.766 437.204 -6.355 -2.003 3.762 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.40119 0.15931 1.25724 -1.410210 1.084532 0.428518 + 0.03211 1.50074 0.04329 1.410210 -1.084532 -0.428518 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27731526 eV + + ML energy without entropy= -23.27731526 ML energy(sigma->0) = -23.27731526 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10236 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.277315 see above + kinetic energy EKIN = 0.081003 + kin. lattice EKIN_LAT= 0.000000 (temperature 313.33 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.196312 eV + + + +--------------------------------------- Ionic step 853 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02299 4.12583 4.21691 -0.01857 0.00554 -0.00825 + in kB 412.51515 423.06028 432.39935 -1.90428 0.56786 -0.84549 + external pressure = 422.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.17 kB + total pressure = 428.82 kB + Total+kin. 419.800 430.595 436.076 -8.163 -2.056 3.735 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.39421 0.16498 1.25265 -1.324187 0.968840 0.461253 + 0.03271 1.49642 0.04136 1.324187 -0.968840 -0.461253 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29675967 eV + + ML energy without entropy= -23.29675967 ML energy(sigma->0) = -23.29675967 + + MLFF: cpu time 0.0031: real time 0.0032 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0040: real time 0.0043 + + +--------------------------------------- Iteration 853( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.2503396E-01 (-0.1992118E+01) + number of electron 15.9999991 magnetization + augmentation part 8.4630878 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.99923872 + -Hartree energ DENC = -151.63610294 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60498665 + PAW double counting = 2752.08645673 -2770.61019491 + entropy T*S EENTRO = 0.02574653 + eigenvalues EBANDS = 110.72945403 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.27796986 eV + + energy without entropy = -23.30371640 energy(sigma->0) = -23.28655204 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 853( 2) --------------------------------------- + + + EDDAV: cpu time 0.0029: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1612060E-01 (-0.1611988E-01) + number of electron 15.9999991 magnetization + augmentation part 8.4630878 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.99923872 + -Hartree energ DENC = -151.63610294 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60498665 + PAW double counting = 2752.08645673 -2770.61019491 + entropy T*S EENTRO = 0.02574211 + eigenvalues EBANDS = 110.71333785 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.29409046 eV + + energy without entropy = -23.31983257 energy(sigma->0) = -23.30267117 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 853( 3) --------------------------------------- + + + EDDAV: cpu time 0.0032: real time 0.0034 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0034: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.2310814E-03 (-0.2310810E-03) + number of electron 15.9999991 magnetization + augmentation part 8.4630878 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.99923872 + -Hartree energ DENC = -151.63610294 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60498665 + PAW double counting = 2752.08645673 -2770.61019491 + entropy T*S EENTRO = 0.02574202 + eigenvalues EBANDS = 110.71310686 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.29432154 eV + + energy without entropy = -23.32006357 energy(sigma->0) = -23.30290222 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 853( 4) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0036: real time 0.0039 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.3766733E-05 (-0.3767094E-05) + number of electron 15.9999999 magnetization + augmentation part 8.4609332 magnetization + + Broyden mixing: + rms(total) = 0.13249E+00 rms(broyden)= 0.12001E+00 + rms(prec ) = 0.23679E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.99923872 + -Hartree energ DENC = -151.63610294 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.60498665 + PAW double counting = 2752.08645673 -2770.61019491 + entropy T*S EENTRO = 0.02574202 + eigenvalues EBANDS = 110.71310309 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.29432531 eV + + energy without entropy = -23.32006733 energy(sigma->0) = -23.30290598 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 853( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0042: real time 0.0042 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0077: real time 0.0080 + + eigenvalue-minimisations : 50 + total energy-change (2. order) : 0.8638318E-03 (-0.1250499E-02) + number of electron 15.9999999 magnetization + augmentation part 8.4622753 magnetization + + Broyden mixing: + rms(total) = 0.76903E-01 rms(broyden)= 0.76025E-01 + rms(prec ) = 0.17272E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6357 + 1.6357 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.99923872 + -Hartree energ DENC = -151.55772513 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59680864 + PAW double counting = 2752.27627850 -2770.79199923 + entropy T*S EENTRO = 0.02575332 + eigenvalues EBANDS = 110.63573836 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.29346148 eV + + energy without entropy = -23.31921480 energy(sigma->0) = -23.30204592 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 853( 6) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0016 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0070 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1439636E-01 (-0.1306301E-01) + number of electron 15.9999999 magnetization + augmentation part 8.4629549 magnetization + + Broyden mixing: + rms(total) = 0.16434E+00 rms(broyden)= 0.16388E+00 + rms(prec ) = 0.60412E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1898 + 2.2268 0.1529 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.99923872 + -Hartree energ DENC = -151.53732995 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59578915 + PAW double counting = 2751.90788362 -2770.42955781 + entropy T*S EENTRO = 0.02562322 + eigenvalues EBANDS = 110.60804986 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30785784 eV + + energy without entropy = -23.33348107 energy(sigma->0) = -23.31639892 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 853( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0035: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0070: real time 0.0075 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.1311530E-01 (-0.1086152E-01) + number of electron 15.9999999 magnetization + augmentation part 8.4626848 magnetization + + Broyden mixing: + rms(total) = 0.17090E-01 rms(broyden)= 0.14344E-01 + rms(prec ) = 0.40521E-01 + weight for this iteration 100.00 + WARNING: grid for Broyden might be to small + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2419 + 2.4865 1.0929 0.1462 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1338.99923872 + -Hartree energ DENC = -151.51737059 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59628036 + PAW double counting = 2751.52914444 -2770.06039847 + entropy T*S EENTRO = 0.02543310 + eigenvalues EBANDS = 110.61048456 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.29474255 eV + + energy without entropy = -23.32017564 energy(sigma->0) = -23.30322024 + + 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31993395 eV + + ML energy without entropy= -23.31993395 ML energy(sigma->0) = -23.31993395 + + MLFF: cpu time 0.0036: real time 0.0039 + LOOP+: cpu time 0.0763: real time 0.0794 + RANDOM_SEED = 688344966 10260 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.319934 see above + kinetic energy EKIN = 0.131186 + kin. lattice EKIN_LAT= 0.000000 (temperature 507.45 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.188747 eV + + + +--------------------------------------- Ionic step 855 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08717 4.17898 4.20219 -0.01008 0.00422 -0.00747 + in kB 419.09557 428.50938 430.88972 -1.03377 0.43294 -0.76547 + external pressure = 426.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.38 kB + total pressure = 435.54 kB + Total+kin. 430.891 442.719 433.024 -13.256 -1.220 2.234 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.37756 0.18014 1.24561 -1.080812 0.657365 0.495354 + 0.03715 1.48504 0.03696 1.080812 -0.657365 -0.495354 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34246679 eV + + ML energy without entropy= -23.34246679 ML energy(sigma->0) = -23.34246679 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 10272 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342467 see above + kinetic energy EKIN = 0.150273 + kin. lattice EKIN_LAT= 0.000000 (temperature 581.28 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + 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ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.364048 see above + kinetic energy EKIN = 0.170305 + kin. lattice EKIN_LAT= 0.000000 (temperature 658.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.193743 eV + + + +--------------------------------------- Ionic step 857 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14819 4.21158 4.19389 -0.00320 0.00192 -0.00528 + in kB 425.35306 431.85265 430.03862 -0.32830 0.19643 -0.54123 + external pressure = 429.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.06 kB + total pressure = 441.14 kB + Total+kin. 441.585 450.150 431.675 -16.773 0.371 0.843 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.35811 0.19775 1.24151 -0.774718 0.295069 0.480076 + 0.04367 1.47226 0.03141 0.774718 -0.295069 -0.480076 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = 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-0.00405 + in kB 427.84737 432.42002 429.83866 -0.09793 0.07345 -0.41579 + external pressure = 430.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.97 kB + total pressure = 442.00 kB + Total+kin. 444.437 450.272 431.298 -16.823 0.559 0.283 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.34822 0.20681 1.24000 -0.612075 0.111809 0.465888 + 0.04741 1.46609 0.02866 0.612075 -0.111809 -0.465888 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39489655 eV + + ML energy without entropy= -23.39489655 ML energy(sigma->0) = -23.39489655 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10308 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394897 see above + kinetic energy EKIN = 0.180601 + kin. lattice EKIN_LAT= 0.000000 (temperature 698.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.214295 eV + + + +--------------------------------------- Ionic step 859 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19248 4.21549 4.19133 0.00048 -0.00049 -0.00281 + in kB 429.89366 432.25380 429.77602 0.04927 -0.05048 -0.28805 + external pressure = 430.64 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.74 kB + total pressure = 443.38 kB + Total+kin. 447.522 451.212 431.410 -17.824 0.641 0.178 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.33823 0.21599 1.23841 -0.439810 -0.078414 0.450290 + 0.05176 1.45949 0.02575 0.439810 0.078414 -0.450290 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40331651 eV + + ML energy without entropy= -23.40331651 ML energy(sigma->0) = -23.40331651 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10320 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.403317 see above + kinetic energy EKIN = 0.187576 + kin. lattice EKIN_LAT= 0.000000 (temperature 725.57 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.215741 eV + + + +--------------------------------------- Ionic step 860 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.20696 4.20669 4.19238 0.00096 -0.00161 -0.00159 + in kB 431.37906 431.35091 429.88429 0.09883 -0.16550 -0.16281 + external pressure = 430.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.92 kB + total pressure = 443.79 kB + Total+kin. 449.909 449.489 431.964 -17.856 0.726 0.196 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.32810 0.22486 1.23664 -0.260876 -0.265126 0.432094 + 0.05648 1.45290 0.02245 0.260876 0.265126 -0.432094 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40653353 eV + + ML energy without entropy= -23.40653353 ML energy(sigma->0) = -23.40653353 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10332 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406534 see above + kinetic energy EKIN = 0.184508 + kin. lattice EKIN_LAT= 0.000000 (temperature 713.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.222026 eV + + + +--------------------------------------- Ionic step 861 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21494 4.19154 4.19579 0.00053 -0.00255 -0.00048 + in kB 432.19764 429.79797 430.23381 0.05434 -0.26109 -0.04921 + external pressure = 430.74 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.32 kB + total pressure = 443.07 kB + Total+kin. 449.962 446.707 432.531 -16.986 1.388 -0.587 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.31819 0.23354 1.23527 -0.085292 -0.444672 0.403933 + 0.06112 1.44668 0.01876 0.085292 0.444672 -0.403933 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40473905 eV + + ML energy without entropy= -23.40473905 ML energy(sigma->0) = -23.40473905 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10344 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.404739 see above + kinetic energy EKIN = 0.180864 + kin. lattice EKIN_LAT= 0.000000 (temperature 699.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.223875 eV + + + +--------------------------------------- Ionic step 862 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21655 4.17081 4.20130 -0.00084 -0.00320 0.00049 + in kB 432.36213 427.67251 430.79851 -0.08625 -0.32844 0.04988 + external pressure = 430.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 12.43 kB + total pressure = 442.70 kB + Total+kin. 451.612 443.268 433.229 -17.012 2.364 -1.556 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.30784 0.24172 1.23449 0.097014 -0.617250 0.365265 + 0.06589 1.44050 0.01479 -0.097014 0.617250 -0.365265 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39824917 eV + + ML energy without entropy= -23.39824917 ML energy(sigma->0) = -23.39824917 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10356 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.398249 see above + kinetic energy EKIN = 0.177953 + kin. lattice EKIN_LAT= 0.000000 (temperature 688.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.220296 eV + + + +--------------------------------------- Ionic step 863 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21068 4.14707 4.20804 -0.00313 -0.00352 0.00124 + in kB 431.76068 425.23833 431.48974 -0.32060 -0.36087 0.12728 + external pressure = 429.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.95 kB + total pressure = 441.44 kB + Total+kin. 452.782 437.989 433.561 -16.199 2.670 -2.349 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.29697 0.24902 1.23436 0.286092 -0.772813 0.321399 + 0.07072 1.43478 0.01105 -0.286092 0.772813 -0.321399 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38743165 eV + + ML energy without entropy= -23.38743165 ML energy(sigma->0) = -23.38743165 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10368 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.387432 see above + kinetic energy EKIN = 0.166428 + kin. lattice EKIN_LAT= 0.000000 (temperature 643.77 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.221003 eV + + + +--------------------------------------- Ionic step 864 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19731 4.12218 4.21559 -0.00611 -0.00348 0.00170 + in kB 430.38917 422.68524 432.26388 -0.62680 -0.35689 0.17429 + external pressure = 428.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.84 kB + total pressure = 439.28 kB + Total+kin. 450.455 432.777 434.618 -14.476 2.738 -2.853 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.28641 0.25551 1.23445 0.471129 -0.910226 0.271938 + 0.07561 1.42969 0.00707 -0.471129 0.910226 -0.271938 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37304875 eV + + ML energy without entropy= -23.37304875 ML energy(sigma->0) = -23.37304875 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10380 0 + IONSTEP: cpu time 0.0004: real time 0.0015 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.373049 see above + kinetic energy EKIN = 0.151138 + kin. lattice EKIN_LAT= 0.000000 (temperature 584.63 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.221910 eV + + + +--------------------------------------- Ionic step 865 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17738 4.09706 4.22375 -0.00960 -0.00302 0.00178 + in kB 428.34536 420.10957 433.10090 -0.98432 -0.30956 0.18223 + external pressure = 427.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.87 kB + total pressure = 437.05 kB + Total+kin. 447.138 428.083 435.940 -12.725 3.301 -3.788 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.27605 0.26117 1.23521 0.646985 -1.031605 0.210654 + 0.08000 1.42504 0.00276 -0.646985 1.031605 -0.210654 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35600221 eV + + ML energy without entropy= -23.35600221 ML energy(sigma->0) = -23.35600221 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0047 + RANDOM_SEED = 688344966 10392 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.356002 see above + kinetic energy EKIN = 0.125550 + kin. lattice EKIN_LAT= 0.000000 (temperature 485.65 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.230452 eV + + + +--------------------------------------- Ionic step 866 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15309 4.07752 4.23057 -0.01305 -0.00237 0.00160 + in kB 425.85532 418.10583 433.80019 -1.33793 -0.24274 0.16422 + external pressure = 425.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.43 kB + total pressure = 433.35 kB + Total+kin. 441.500 422.325 436.213 -9.062 2.150 -2.958 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.26647 0.26530 1.23587 0.804325 -1.118851 0.154708 + 0.08370 1.42167 2.49878 -0.804325 1.118851 -0.154708 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33914352 eV + + ML energy without entropy= -23.33914352 ML energy(sigma->0) = -23.33914352 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10404 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.339144 see above + kinetic energy EKIN = 0.096141 + kin. lattice EKIN_LAT= 0.000000 (temperature 371.89 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.243002 eV + + + +--------------------------------------- Ionic step 867 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12633 4.06243 4.23652 -0.01631 -0.00141 0.00107 + in kB 423.11140 416.55904 434.40991 -1.67263 -0.14441 0.10931 + external pressure = 424.69 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.82 kB + total pressure = 430.51 kB + Total+kin. 435.214 418.893 437.427 -6.653 2.110 -3.588 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.25816 0.26818 1.23701 0.943790 -1.183244 0.088601 + 0.08724 1.41894 2.49442 -0.943790 1.183244 -0.088601 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32300406 eV + + ML energy without entropy= -23.32300406 ML energy(sigma->0) = -23.32300406 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10416 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.323004 see above + kinetic energy EKIN = 0.075083 + kin. lattice EKIN_LAT= 0.000000 (temperature 290.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.247921 eV + + + +--------------------------------------- Ionic step 868 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10004 4.04991 4.24099 -0.01926 -0.00044 0.00037 + in kB 420.41519 415.27547 434.86882 -1.97492 -0.04559 0.03758 + external pressure = 423.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.51 kB + total pressure = 428.03 kB + Total+kin. 429.421 416.800 437.870 -5.260 1.748 -2.521 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.25088 0.27031 1.23769 1.061297 -1.234626 0.027289 + 0.09001 1.41654 2.48998 -1.061297 1.234626 -0.027289 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30775394 eV + + ML energy without entropy= -23.30775394 ML energy(sigma->0) = -23.30775394 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0040: real time 0.0043 + + +--------------------------------------- Iteration 868( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0030 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.8525677E-01 (-0.1828758E+02) + number of electron 15.9999999 magnetization + augmentation part 8.4625448 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.23063444 + -Hartree energ DENC = -151.98142768 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64719535 + PAW double counting = 2751.43102449 -2769.96440279 + entropy T*S EENTRO = 0.02566294 + eigenvalues EBANDS = 111.34241979 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.20923956 eV + + energy without entropy = -23.23490250 energy(sigma->0) = -23.21779388 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 868( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0035 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0037 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1030291E+00 (-0.1030215E+00) + number of electron 15.9999999 magnetization + augmentation part 8.4625448 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.23063444 + -Hartree energ DENC = -151.98142768 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64719535 + PAW double counting = 2751.43102449 -2769.96440279 + entropy T*S EENTRO = 0.02569406 + eigenvalues EBANDS = 111.23935953 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31226871 eV + + energy without entropy = -23.33796276 energy(sigma->0) = -23.32083339 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 868( 3) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0036 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9172426E-03 (-0.9172438E-03) + number of electron 15.9999999 magnetization + augmentation part 8.4625448 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.23063444 + -Hartree energ DENC = 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:-0.1613952E-04 (-0.1613976E-04) + number of electron 15.9999987 magnetization + augmentation part 8.4518716 magnetization + + Broyden mixing: + rms(total) = 0.37674E+00 rms(broyden)= 0.34634E+00 + rms(prec ) = 0.72172E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.23063444 + -Hartree energ DENC = -151.98142768 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64719535 + PAW double counting = 2751.43102449 -2769.96440279 + entropy T*S EENTRO = 0.02569325 + eigenvalues EBANDS = 111.23842695 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31320209 eV + + energy without entropy = -23.33889534 energy(sigma->0) = -23.32176651 + + 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--------------------------------------------------- + total energy ETOTAL = -23.247715 eV + + + +--------------------------------------- Ionic step 871 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03641 4.04708 4.24336 -0.02414 0.00281 -0.00291 + in kB 413.89076 414.98502 435.11108 -2.47538 0.28798 -0.29822 + external pressure = 421.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.30 kB + total pressure = 423.63 kB + Total+kin. 417.806 414.990 438.105 -2.390 0.182 -1.110 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.23291 0.27199 1.24078 1.293249 -1.260306 -0.177096 + 0.09201 1.41569 2.47589 -1.293249 1.260306 0.177096 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27978045 eV + + ML energy without entropy= -23.27978045 ML energy(sigma->0) = -23.27978045 + + MLFF: cpu time 0.0031: real time 0.0035 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 10464 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.279780 see above + kinetic energy EKIN = 0.031025 + kin. lattice EKIN_LAT= 0.000000 (temperature 120.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.248756 eV + + + +--------------------------------------- Ionic step 872 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02413 4.05747 4.24056 -0.02418 0.00365 -0.00407 + in kB 412.63205 416.05014 434.82392 -2.47961 0.37462 -0.41767 + external pressure = 421.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.06 kB + total pressure = 423.23 kB + Total+kin. 415.730 416.587 437.378 -1.953 -0.713 -0.534 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.22849 0.27079 1.24201 1.331110 -1.228495 -0.238760 + 0.09084 1.41717 2.47192 -1.331110 1.228495 0.238760 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27776987 eV + + ML energy without entropy= -23.27776987 ML energy(sigma->0) = -23.27776987 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10476 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.277770 see above + kinetic energy EKIN = 0.031239 + kin. lattice EKIN_LAT= 0.000000 (temperature 120.84 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.246530 eV + + + +--------------------------------------- Ionic step 873 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01524 4.07298 4.23646 -0.02353 0.00431 -0.00522 + in kB 411.71964 417.64026 434.40365 -2.41325 0.44180 -0.53500 + external pressure = 421.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.27 kB + total pressure = 423.52 kB + Total+kin. 414.884 419.072 436.605 -1.794 -1.166 -0.160 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.22434 0.26869 1.24317 1.356582 -1.176935 -0.296275 + 0.08884 1.41945 2.46825 -1.356582 1.176935 0.296275 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27886318 eV + + ML energy without entropy= -23.27886318 ML energy(sigma->0) = -23.27886318 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10488 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.278863 see above + kinetic energy EKIN = 0.033022 + kin. lattice EKIN_LAT= 0.000000 (temperature 127.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.245841 eV + + + +--------------------------------------- Ionic step 874 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01421 4.09054 4.23058 -0.02215 0.00489 -0.00636 + in kB 411.61425 419.44135 433.80098 -2.27172 0.50115 -0.65181 + external pressure = 421.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.33 kB + total pressure = 423.95 kB + Total+kin. 413.859 421.648 436.340 -2.370 -1.573 0.589 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.22159 0.26608 1.24416 1.357176 -1.113289 -0.355968 + 0.08608 1.42229 2.46424 -1.357176 1.113289 0.355968 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28349016 eV + + ML energy without entropy= -23.28349016 ML energy(sigma->0) = -23.28349016 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10500 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.283490 see above + kinetic energy EKIN = 0.035986 + kin. lattice EKIN_LAT= 0.000000 (temperature 139.20 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.247504 eV + + + +--------------------------------------- Ionic step 875 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01602 4.11258 4.22447 -0.02016 0.00510 -0.00726 + in kB 411.80054 421.70149 433.17463 -2.06681 0.52262 -0.74446 + external pressure = 422.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.67 kB + total pressure = 424.89 kB + Total+kin. 413.724 425.828 435.132 -2.579 -1.648 0.756 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.21954 0.26237 1.24444 1.347866 -1.026134 -0.402786 + 0.08312 1.42604 2.46062 -1.347866 1.026134 0.402786 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29120197 eV + + ML energy without entropy= -23.29120197 ML energy(sigma->0) = -23.29120197 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10512 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.291202 see above + kinetic energy EKIN = 0.043202 + kin. lattice EKIN_LAT= 0.000000 (temperature 167.11 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.248000 eV + + + +--------------------------------------- Ionic step 876 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02529 4.13508 4.21761 -0.01760 0.00511 -0.00794 + in kB 412.75051 424.00820 432.47108 -1.80450 0.52364 -0.81445 + external pressure = 423.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.32 kB + total pressure = 426.40 kB + Total+kin. 415.537 429.563 434.096 -4.086 -1.920 1.198 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.21836 0.25854 1.24463 1.314371 -0.925495 -0.444875 + 0.07895 1.43081 2.45731 -1.314371 0.925495 0.444875 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30209820 eV + + ML energy without entropy= -23.30209820 ML energy(sigma->0) = -23.30209820 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10524 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.302098 see above + kinetic energy EKIN = 0.052703 + kin. lattice EKIN_LAT= 0.000000 (temperature 203.86 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.249395 eV + + + +--------------------------------------- Ionic step 877 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03751 4.15760 4.21065 -0.01476 0.00487 -0.00842 + in kB 414.00399 426.31792 431.75680 -1.51368 0.49963 -0.86384 + external pressure = 424.03 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.93 kB + total pressure = 427.95 kB + Total+kin. 417.517 433.506 432.840 -4.557 -1.748 1.008 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.21751 0.25381 1.24493 1.269578 -0.809905 -0.481174 + 0.07416 1.43592 2.45463 -1.269578 0.809905 0.481174 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31435667 eV + + ML energy without entropy= -23.31435667 ML energy(sigma->0) = -23.31435667 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10536 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.314357 see above + kinetic energy EKIN = 0.060749 + kin. lattice EKIN_LAT= 0.000000 (temperature 234.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.253608 eV + + + +--------------------------------------- Ionic step 878 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05488 4.17682 4.20362 -0.01187 0.00449 -0.00863 + in kB 415.78499 428.28854 431.03598 -1.21723 0.46049 -0.88503 + external pressure = 425.04 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.42 kB + total pressure = 429.46 kB + Total+kin. 420.696 435.764 431.909 -5.275 -1.436 1.174 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.21737 0.24866 1.24512 1.205075 -0.691535 -0.513071 + 0.06841 1.44080 2.45221 -1.205075 0.691535 0.513071 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32753609 eV + + ML energy without entropy= -23.32753609 ML energy(sigma->0) = -23.32753609 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10548 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.327536 see above + kinetic energy EKIN = 0.073999 + kin. lattice EKIN_LAT= 0.000000 (temperature 286.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.253537 eV + + + +--------------------------------------- Ionic step 879 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07649 4.19455 4.19677 -0.00878 0.00384 -0.00851 + in kB 418.00085 430.10693 430.33426 -0.90025 0.39356 -0.87231 + external pressure = 426.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.78 kB + total pressure = 431.93 kB + Total+kin. 424.575 440.027 431.179 -7.468 -1.484 1.414 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.21809 0.24321 1.24479 1.119950 -0.554687 -0.538365 + 0.06179 1.44690 2.44984 -1.119950 0.554687 0.538365 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34218679 eV + + ML energy without entropy= -23.34218679 ML energy(sigma->0) = -23.34218679 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10560 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.342187 see above + kinetic energy EKIN = 0.089043 + kin. lattice EKIN_LAT= 0.000000 (temperature 344.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.253144 eV + + + +--------------------------------------- Ionic step 880 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10121 4.20762 4.19065 -0.00592 0.00303 -0.00803 + in kB 420.53508 431.44695 429.70683 -0.60735 0.31075 -0.82322 + external pressure = 427.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.44 kB + total pressure = 433.66 kB + Total+kin. 428.939 441.581 430.474 -8.805 -1.171 1.363 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.21974 0.23790 1.24410 1.014632 -0.416046 -0.556802 + 0.05445 1.45323 2.44768 -1.014632 0.416046 0.556802 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35663416 eV + + ML energy without entropy= -23.35663416 ML energy(sigma->0) = -23.35663416 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10572 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.356634 see above + kinetic energy EKIN = 0.105208 + kin. lattice EKIN_LAT= 0.000000 (temperature 406.96 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.251426 eV + + + +--------------------------------------- Ionic step 881 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12801 4.21667 4.18581 -0.00326 0.00199 -0.00715 + in kB 423.28303 432.37482 429.20990 -0.33433 0.20379 -0.73293 + external pressure = 428.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.02 kB + total pressure = 436.31 kB + Total+kin. 434.773 444.423 429.733 -10.866 -0.491 0.925 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.22214 0.23184 1.24311 0.886384 -0.263780 -0.565057 + 0.04598 1.45989 2.44608 -0.886384 0.263780 0.565057 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37094456 eV + + ML energy without entropy= -23.37094456 ML energy(sigma->0) = -23.37094456 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10584 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370945 see above + kinetic energy EKIN = 0.125725 + kin. lattice EKIN_LAT= 0.000000 (temperature 486.32 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.245220 eV + + + +--------------------------------------- Ionic step 882 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15383 4.22060 4.18310 -0.00103 0.00076 -0.00594 + in kB 425.93080 432.77723 428.93233 -0.10535 0.07776 -0.60906 + external pressure = 429.21 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.22 kB + total pressure = 438.43 kB + Total+kin. 439.225 446.628 429.445 -12.412 0.538 0.066 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.22537 0.22502 1.24159 0.742188 -0.099675 -0.560330 + 0.03708 1.46674 2.44502 -0.742188 0.099675 0.560330 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38356421 eV + + ML energy without entropy= -23.38356421 ML energy(sigma->0) = -23.38356421 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10596 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.383564 see above + kinetic energy EKIN = 0.142749 + kin. lattice EKIN_LAT= 0.000000 (temperature 552.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.240815 eV + + + +--------------------------------------- Ionic step 883 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17810 4.21846 4.18265 0.00051 -0.00048 -0.00445 + in kB 428.42011 432.55823 428.88577 0.05229 -0.04914 -0.45670 + external pressure = 429.95 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.35 kB + total pressure = 440.30 kB + Total+kin. 445.066 446.242 429.606 -14.066 1.384 -0.847 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.22951 0.21838 1.23947 0.576026 0.063871 -0.543108 + 0.02734 1.47368 2.44439 -0.576026 -0.063871 0.543108 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39378319 eV + + ML energy without entropy= -23.39378319 ML energy(sigma->0) = -23.39378319 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10608 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393783 see above + kinetic energy EKIN = 0.153277 + kin. lattice EKIN_LAT= 0.000000 (temperature 592.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.240506 eV + + + +--------------------------------------- Ionic step 884 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19744 4.21106 4.18373 0.00124 -0.00163 -0.00296 + in kB 430.40327 431.79976 428.99710 0.12734 -0.16744 -0.30336 + external pressure = 430.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.62 kB + total pressure = 441.02 kB + Total+kin. 448.543 444.861 429.659 -14.575 1.445 -1.260 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.23397 0.21223 1.23738 0.400901 0.223533 -0.521682 + 0.01722 1.48076 2.44410 -0.400901 -0.223533 0.521682 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39996388 eV + + ML energy without entropy= -23.39996388 ML energy(sigma->0) = -23.39996388 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10620 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399964 see above + kinetic energy EKIN = 0.157294 + kin. lattice EKIN_LAT= 0.000000 (temperature 608.44 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.242670 eV + + + +--------------------------------------- Ionic step 885 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21072 4.19838 4.18729 0.00118 -0.00266 -0.00150 + in kB 431.76428 430.49865 429.36235 0.12057 -0.27305 -0.15408 + external pressure = 430.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.92 kB + total pressure = 441.46 kB + Total+kin. 450.035 443.941 430.400 -15.171 2.305 -2.398 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.23926 0.20597 1.23474 0.219560 0.385510 -0.488575 + 0.00746 1.48793 2.44422 -0.219560 -0.385510 0.488575 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40193565 eV + + ML energy without entropy= -23.40193565 ML energy(sigma->0) = -23.40193565 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10632 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.401936 see above + kinetic energy EKIN = 0.165702 + kin. lattice EKIN_LAT= 0.000000 (temperature 640.96 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.236233 eV + + + +--------------------------------------- Ionic step 886 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21733 4.18115 4.19236 0.00018 -0.00348 -0.00015 + in kB 432.44221 428.73253 429.88228 0.01874 -0.35696 -0.01546 + external pressure = 430.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.77 kB + total pressure = 442.12 kB + Total+kin. 453.855 441.529 430.969 -16.174 2.427 -2.873 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.24480 0.20007 1.23207 0.024145 0.542837 -0.451212 + 2.49681 1.49510 2.44464 -0.024145 -0.542837 0.451212 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39929407 eV + + ML energy without entropy= -23.39929407 ML energy(sigma->0) = -23.39929407 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10644 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.399294 see above + kinetic energy EKIN = 0.159857 + kin. lattice EKIN_LAT= 0.000000 (temperature 618.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.239438 eV + + + +--------------------------------------- Ionic step 887 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21591 4.16256 4.19920 -0.00155 -0.00388 0.00090 + in kB 432.29672 426.82663 430.58356 -0.15901 -0.39796 0.09191 + external pressure = 429.90 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.17 kB + total pressure = 440.07 kB + Total+kin. 451.786 436.232 432.189 -13.159 2.920 -3.680 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.25024 0.19448 1.22888 -0.162989 0.677858 -0.402865 + 2.48672 1.50078 2.44544 0.162989 -0.677858 0.402865 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39304743 eV + + ML energy without entropy= -23.39304743 ML energy(sigma->0) = -23.39304743 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10656 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393047 see above + kinetic energy EKIN = 0.146756 + kin. lattice EKIN_LAT= 0.000000 (temperature 567.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.246291 eV + + + +--------------------------------------- Ionic step 888 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.20685 4.14216 4.20683 -0.00399 -0.00400 0.00166 + in kB 431.36750 424.73472 431.36515 -0.40953 -0.40985 0.17032 + external pressure = 429.16 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.91 kB + total pressure = 439.07 kB + Total+kin. 451.081 433.114 433.005 -12.972 2.810 -4.062 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.25580 0.18955 1.22574 -0.351193 0.804297 -0.351458 + 2.47662 1.50645 2.44654 0.351193 -0.804297 0.351458 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38276215 eV + + ML energy without entropy= -23.38276215 ML energy(sigma->0) = -23.38276215 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10668 0 + IONSTEP: cpu time 0.0005: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.382762 see above + kinetic energy EKIN = 0.133743 + kin. lattice EKIN_LAT= 0.000000 (temperature 517.34 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.249019 eV + + + +--------------------------------------- Ionic step 889 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19110 4.12342 4.21442 -0.00682 -0.00380 0.00209 + in kB 429.75272 422.81274 432.14440 -0.69944 -0.38971 0.21479 + external pressure = 428.24 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.43 kB + total pressure = 436.67 kB + Total+kin. 447.471 428.632 433.912 -10.737 2.181 -3.715 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.26078 0.18589 1.22244 -0.527329 0.907815 -0.298967 + 2.46689 1.51153 2.44757 0.527329 -0.907815 0.298967 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37022266 eV + + ML energy without entropy= -23.37022266 ML energy(sigma->0) = -23.37022266 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10680 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.370223 see above + kinetic energy EKIN = 0.116038 + kin. lattice EKIN_LAT= 0.000000 (temperature 448.85 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.254185 eV + + + +--------------------------------------- Ionic step 890 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16992 4.10590 4.22201 -0.00991 -0.00333 0.00220 + in kB 427.58058 421.01621 432.92208 -1.01571 -0.34148 0.22540 + external pressure = 427.17 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.46 kB + total pressure = 434.64 kB + Total+kin. 443.684 425.404 434.819 -9.293 2.120 -3.915 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.26512 0.18279 1.21918 -0.691891 0.996653 -0.241893 + 2.45742 1.51600 2.44902 0.691891 -0.996653 0.241893 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35587199 eV + + ML energy without entropy= -23.35587199 ML energy(sigma->0) = -23.35587199 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10692 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.355872 see above + kinetic energy EKIN = 0.100923 + kin. lattice EKIN_LAT= 0.000000 (temperature 390.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.254949 eV + + + +--------------------------------------- Ionic step 891 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14456 4.09024 4.22900 -0.01310 -0.00268 0.00202 + in kB 424.98071 419.41103 433.63846 -1.34284 -0.27484 0.20736 + external pressure = 426.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.37 kB + total pressure = 432.38 kB + Total+kin. 439.082 422.557 435.488 -7.873 1.885 -3.826 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.26908 0.18013 1.21606 -0.844262 1.071295 -0.184199 + 2.44851 1.51976 2.45069 0.844262 -1.071295 0.184199 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34036931 eV + + ML energy without entropy= -23.34036931 ML energy(sigma->0) = -23.34036931 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10704 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.340369 see above + kinetic energy EKIN = 0.085393 + kin. lattice EKIN_LAT= 0.000000 (temperature 330.31 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.254977 eV + + + +--------------------------------------- Ionic step 892 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11686 4.07798 4.23510 -0.01614 -0.00184 0.00155 + in kB 422.13990 418.15348 434.26417 -1.65513 -0.18843 0.15877 + external pressure = 424.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.36 kB + total pressure = 430.21 kB + Total+kin. 434.222 420.004 436.412 -6.202 1.615 -3.678 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.27225 0.17803 1.21271 -0.981025 1.128032 -0.122244 + 2.44007 1.52259 2.45249 0.981025 -1.128032 0.122244 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32512159 eV + + ML energy without entropy= -23.32512159 ML energy(sigma->0) = -23.32512159 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10716 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.325122 see above + kinetic energy EKIN = 0.063622 + kin. lattice EKIN_LAT= 0.000000 (temperature 246.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.261499 eV + + + +--------------------------------------- Ionic step 893 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09255 4.07048 4.23948 -0.01851 -0.00084 0.00077 + in kB 419.64755 417.38483 434.71377 -1.89784 -0.08661 0.07934 + external pressure = 423.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.50 kB + total pressure = 427.42 kB + Total+kin. 426.964 418.254 437.041 -4.419 1.137 -3.430 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.27447 0.17722 1.20967 -1.084970 1.163009 -0.055449 + 2.43340 1.52487 2.45503 1.084970 -1.163009 0.055449 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31290378 eV + + ML energy without entropy= -23.31290378 ML energy(sigma->0) = -23.31290378 + + MLFF: cpu time 0.0031: real time 0.0032 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0040: real time 0.0042 + + +--------------------------------------- Iteration 893( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1134472E+00 (-0.1988278E+02) + number of electron 15.9999987 magnetization + augmentation part 8.4635976 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.33749414 + -Hartree energ DENC = -152.02061878 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65295660 + PAW double counting = 2752.51591102 -2771.03351690 + entropy T*S EENTRO = 0.02430593 + eigenvalues EBANDS = 111.48221370 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19531981 eV + + energy without entropy = -23.21962573 energy(sigma->0) = -23.20342178 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 893( 2) --------------------------------------- + + + EDDAV: cpu time 0.0035: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0037: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1175791E+00 (-0.1175506E+00) + number of electron 15.9999987 magnetization + augmentation part 8.4635976 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.33749414 + -Hartree energ DENC = -152.02061878 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65295660 + PAW double counting = 2752.51591102 -2771.03351690 + entropy T*S EENTRO = 0.02445640 + eigenvalues EBANDS = 111.36448416 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31289887 eV + + energy without entropy = -23.33735527 energy(sigma->0) = -23.32105100 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 893( 3) --------------------------------------- + + + EDDAV: cpu time 0.0031: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0033: real time 0.0034 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1017168E-02 (-0.1017168E-02) + number of electron 15.9999987 magnetization + augmentation part 8.4635976 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.33749414 + -Hartree energ DENC = -152.02061878 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65295660 + PAW double counting = 2752.51591102 -2771.03351690 + entropy T*S EENTRO = 0.02445709 + eigenvalues EBANDS = 111.36346631 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31391604 eV + + energy without entropy = -23.33837312 energy(sigma->0) = -23.32206840 + + 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0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.27541 0.17631 1.20337 -1.238401 1.187522 0.086548 + 2.42116 1.52626 2.46064 1.238401 -1.187522 -0.086548 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29470925 eV + + ML energy without entropy= -23.29470925 ML energy(sigma->0) = -23.29470925 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0037: real time 0.0039 + RANDOM_SEED = 688344966 10752 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.294709 see above + kinetic energy EKIN = 0.033849 + kin. lattice EKIN_LAT= 0.000000 (temperature 130.93 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.260861 eV + + + +--------------------------------------- Ionic step 896 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03669 4.07359 4.24183 -0.02217 0.00230 -0.00261 + in kB 413.91967 417.70318 434.95484 -2.27285 0.23585 -0.26810 + external pressure = 422.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.22 kB + total pressure = 424.41 kB + Total+kin. 417.743 417.906 437.580 -1.771 -0.489 -1.786 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.27453 0.17714 1.20009 -1.286326 1.167455 0.156911 + 2.41616 1.52543 2.46326 1.286326 -1.167455 -0.156911 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29073888 eV + + ML energy without entropy= -23.29073888 ML energy(sigma->0) = -23.29073888 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10764 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.290739 see above + kinetic energy EKIN = 0.034121 + kin. lattice EKIN_LAT= 0.000000 (temperature 131.98 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.256618 eV + + + +--------------------------------------- Ionic step 897 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02614 4.08637 4.23826 -0.02182 0.00325 -0.00402 + in kB 412.83816 419.01416 434.58844 -2.23691 0.33367 -0.41201 + external pressure = 422.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.53 kB + total pressure = 424.68 kB + Total+kin. 416.377 420.031 437.618 -1.492 -1.416 -1.464 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.27273 0.17900 1.19664 -1.318595 1.123646 0.232733 + 2.41162 1.52359 2.46619 1.318595 -1.123646 -0.232733 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29016101 eV + + ML energy without entropy= -23.29016101 ML energy(sigma->0) = -23.29016101 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10776 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.290161 see above + kinetic energy EKIN = 0.036477 + kin. lattice EKIN_LAT= 0.000000 (temperature 141.10 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.253684 eV + + + +--------------------------------------- Ionic step 898 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.01987 4.10057 4.23265 -0.02100 0.00413 -0.00552 + in kB 412.19525 420.47021 434.01367 -2.15332 0.42366 -0.56560 + external pressure = 422.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.49 kB + total pressure = 424.72 kB + Total+kin. 414.912 421.919 437.314 -1.777 -1.760 -0.964 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.27056 0.18135 1.19293 -1.336640 1.071639 0.311599 + 2.40793 1.52153 2.46910 1.336640 -1.071639 -0.311599 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29118421 eV + + ML energy without entropy= -23.29118421 ML energy(sigma->0) = -23.29118421 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10788 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.291184 see above + kinetic energy EKIN = 0.038362 + kin. lattice EKIN_LAT= 0.000000 (temperature 148.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.252822 eV + + + +--------------------------------------- Ionic step 899 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.02305 4.11832 4.22472 -0.01926 0.00480 -0.00689 + in kB 412.52107 422.29006 433.20032 -1.97495 0.49230 -0.70636 + external pressure = 422.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.90 kB + total pressure = 425.57 kB + Total+kin. 415.359 425.127 436.219 -2.580 -2.427 -0.279 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.26695 0.18452 1.18987 -1.324036 0.999190 0.387731 + 2.40546 1.51852 2.47241 1.324036 -0.999190 -0.387731 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29688173 eV + + ML energy without entropy= -23.29688173 ML energy(sigma->0) = -23.29688173 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10800 0 + IONSTEP: cpu time 0.0004: real time 0.0015 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.296882 see above + kinetic energy EKIN = 0.044026 + kin. lattice EKIN_LAT= 0.000000 (temperature 170.30 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.252856 eV + + + +--------------------------------------- Ionic step 900 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.03224 4.13652 4.21529 -0.01709 0.00526 -0.00807 + in kB 413.46330 424.15579 432.23351 -1.75257 0.53911 -0.82782 + external pressure = 423.28 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.17 kB + total pressure = 426.45 kB + Total+kin. 416.591 427.822 434.951 -3.267 -2.598 0.184 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.26261 0.18807 1.18716 -1.291641 0.916744 0.459867 + 2.40397 1.51504 2.47572 1.291641 -0.916744 -0.459867 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30479296 eV + + ML energy without entropy= -23.30479296 ML energy(sigma->0) = -23.30479296 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0034: real time 0.0047 + RANDOM_SEED = 688344966 10812 0 + IONSTEP: cpu time 0.0005: real time 0.0008 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.304793 see above + kinetic energy EKIN = 0.047928 + kin. lattice EKIN_LAT= 0.000000 (temperature 185.39 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.256865 eV + + + +--------------------------------------- Ionic step 901 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.04575 4.15469 4.20601 -0.01465 0.00537 -0.00885 + in kB 414.84843 426.01881 431.28128 -1.50203 0.55016 -0.90749 + external pressure = 424.05 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.45 kB + total pressure = 427.50 kB + Total+kin. 418.751 430.751 432.992 -3.560 -2.294 0.379 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.25755 0.19155 1.18502 -1.243221 0.823582 0.517398 + 2.40314 1.51059 2.47835 1.243221 -0.823582 -0.517398 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31470989 eV + + ML energy without entropy= -23.31470989 ML energy(sigma->0) = -23.31470989 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0040 + RANDOM_SEED = 688344966 10824 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.314710 see above + kinetic energy EKIN = 0.056823 + kin. lattice EKIN_LAT= 0.000000 (temperature 219.80 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.257887 eV + + + +--------------------------------------- Ionic step 902 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06251 4.17343 4.19592 -0.01192 0.00520 -0.00941 + in kB 416.56691 427.94067 430.24666 -1.22205 0.53279 -0.96475 + external pressure = 424.92 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.37 kB + total pressure = 429.29 kB + Total+kin. 421.456 434.642 431.772 -4.402 -2.624 0.893 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.25182 0.19557 1.18272 -1.180522 0.712582 0.572226 + 2.40284 1.50520 2.48059 1.180522 -0.712582 -0.572226 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32604648 eV + + ML energy without entropy= -23.32604648 ML energy(sigma->0) = -23.32604648 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0037: real time 0.0038 + RANDOM_SEED = 688344966 10836 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.326046 see above + kinetic energy EKIN = 0.071849 + kin. lattice EKIN_LAT= 0.000000 (temperature 277.92 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.254198 eV + + + +--------------------------------------- Ionic step 903 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08538 4.19004 4.18489 -0.00904 0.00480 -0.00960 + in kB 418.91192 429.64388 429.11574 -0.92710 0.49177 -0.98423 + external pressure = 425.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.53 kB + total pressure = 431.42 kB + Total+kin. 426.078 437.626 430.553 -5.970 -2.864 1.461 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.24492 0.19976 1.18061 -1.090332 0.591642 0.625653 + 2.40368 1.49919 2.48288 1.090332 -0.591642 -0.625653 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33885832 eV + + ML energy without entropy= -23.33885832 ML energy(sigma->0) = -23.33885832 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10848 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.338858 see above + kinetic energy EKIN = 0.085708 + kin. lattice EKIN_LAT= 0.000000 (temperature 331.53 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.253150 eV + + + +--------------------------------------- Ionic step 904 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11091 4.20337 4.17431 -0.00633 0.00413 -0.00933 + in kB 421.52997 431.01098 428.03140 -0.64947 0.42349 -0.95716 + external pressure = 426.86 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.23 kB + total pressure = 433.09 kB + Total+kin. 430.714 439.467 429.089 -7.351 -2.512 1.757 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.23724 0.20431 1.17862 -0.980116 0.465894 0.671702 + 2.40538 1.49316 2.48466 0.980116 -0.465894 -0.671702 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35171829 eV + + ML energy without entropy= -23.35171829 ML energy(sigma->0) = -23.35171829 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 10860 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.351718 see above + kinetic energy EKIN = 0.096674 + kin. lattice EKIN_LAT= 0.000000 (temperature 373.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.255044 eV + + + +--------------------------------------- Ionic step 905 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13687 4.21349 4.16582 -0.00387 0.00312 -0.00854 + in kB 424.19236 432.04820 427.16042 -0.39722 0.32009 -0.87613 + external pressure = 427.80 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.05 kB + total pressure = 434.85 kB + Total+kin. 435.266 441.636 427.635 -9.175 -1.814 1.065 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.22897 0.20964 1.17745 -0.852810 0.330357 0.702903 + 2.40788 1.48715 2.48601 0.852810 -0.330357 -0.702903 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36437234 eV + + ML energy without entropy= -23.36437234 ML energy(sigma->0) = -23.36437234 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10872 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.364372 see above + kinetic energy EKIN = 0.107671 + kin. lattice EKIN_LAT= 0.000000 (temperature 416.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.256701 eV + + + +--------------------------------------- Ionic step 906 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16164 4.21940 4.15941 -0.00187 0.00191 -0.00734 + in kB 426.73188 432.65432 426.50334 -0.19176 0.19548 -0.75228 + external pressure = 428.63 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.70 kB + total pressure = 436.33 kB + Total+kin. 439.855 442.457 426.692 -10.106 -1.163 0.629 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.22009 0.21505 1.17669 -0.710299 0.192793 0.722860 + 2.41098 1.48108 2.48684 0.710299 -0.192793 -0.722860 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37560513 eV + + ML energy without entropy= -23.37560513 ML energy(sigma->0) = -23.37560513 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10884 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.375605 see above + kinetic energy EKIN = 0.121246 + kin. lattice EKIN_LAT= 0.000000 (temperature 469.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.254359 eV + + + +--------------------------------------- Ionic step 907 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18438 4.22111 4.15562 -0.00033 0.00045 -0.00571 + in kB 429.06374 432.83007 426.11415 -0.03410 0.04645 -0.58549 + external pressure = 429.34 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.94 kB + total pressure = 438.28 kB + Total+kin. 444.556 444.111 426.166 -12.275 -0.458 -0.292 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.21085 0.22094 1.17675 -0.547647 0.044659 0.729919 + 2.41535 1.47465 2.48743 0.547647 -0.044659 -0.729919 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38524415 eV + + ML energy without entropy= -23.38524415 ML energy(sigma->0) = -23.38524415 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 10896 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.385244 see above + kinetic energy EKIN = 0.141996 + kin. lattice EKIN_LAT= 0.000000 (temperature 549.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.243249 eV + + + +--------------------------------------- Ionic step 908 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.20298 4.21801 4.15457 0.00054 -0.00112 -0.00378 + in kB 430.97083 432.51154 426.00737 0.05569 -0.11453 -0.38777 + external pressure = 429.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.53 kB + total pressure = 440.36 kB + Total+kin. 450.209 444.669 426.200 -13.988 0.184 -1.480 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.20052 0.22698 1.17773 -0.366095 -0.109337 0.725632 + 2.42013 1.46790 2.48801 0.366095 0.109337 -0.725632 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39203147 eV + + ML energy without entropy= -23.39203147 ML energy(sigma->0) = -23.39203147 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10908 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392031 see above + kinetic energy EKIN = 0.156668 + kin. lattice EKIN_LAT= 0.000000 (temperature 606.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.235363 eV + + + +--------------------------------------- Ionic step 909 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21457 4.20998 4.15646 0.00067 -0.00270 -0.00185 + in kB 432.15925 431.68889 426.20045 0.06859 -0.27634 -0.19020 + external pressure = 430.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.90 kB + total pressure = 440.92 kB + Total+kin. 451.747 444.446 426.567 -14.162 0.789 -2.394 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.18996 0.23306 1.17927 -0.184417 -0.267016 0.711081 + 2.42466 1.46090 2.48832 0.184417 0.267016 -0.711081 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39460518 eV + + ML energy without entropy= -23.39460518 ML energy(sigma->0) = -23.39460518 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10920 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.394605 see above + kinetic energy EKIN = 0.162326 + kin. lattice EKIN_LAT= 0.000000 (temperature 627.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.232279 eV + + + +--------------------------------------- Ionic step 910 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21915 4.19707 4.16170 -0.00003 -0.00412 0.00004 + in kB 432.62885 430.36494 426.73751 -0.00274 -0.42249 0.00454 + external pressure = 429.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.31 kB + total pressure = 441.22 kB + Total+kin. 453.373 442.987 427.306 -14.680 1.717 -3.352 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.17922 0.23904 1.18118 0.004626 -0.423557 0.682882 + 2.42960 1.45388 2.48789 -0.004626 0.423557 -0.682882 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39315475 eV + + ML energy without entropy= -23.39315475 ML energy(sigma->0) = -23.39315475 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10932 0 + IONSTEP: cpu time 0.0004: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393155 see above + kinetic energy EKIN = 0.165630 + kin. lattice EKIN_LAT= 0.000000 (temperature 640.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.227525 eV + + + +--------------------------------------- Ionic step 911 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21571 4.18039 4.17092 -0.00156 -0.00515 0.00175 + in kB 432.27591 428.65430 427.68293 -0.15992 -0.52838 0.17905 + external pressure = 429.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.39 kB + total pressure = 440.93 kB + Total+kin. 453.835 439.834 429.117 -14.825 3.098 -5.352 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.16837 0.24516 1.18410 0.198671 -0.570968 0.634630 + 2.43487 1.44773 2.48683 -0.198671 0.570968 -0.634630 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38803700 eV + + ML energy without entropy= -23.38803700 ML energy(sigma->0) = -23.38803700 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10944 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.388037 see above + kinetic energy EKIN = 0.166585 + kin. lattice EKIN_LAT= 0.000000 (temperature 644.37 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.221452 eV + + + +--------------------------------------- Ionic step 912 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.20401 4.16081 4.18314 -0.00387 -0.00569 0.00305 + in kB 431.07673 426.64669 428.93666 -0.39684 -0.58388 0.31243 + external pressure = 428.89 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.42 kB + total pressure = 440.31 kB + Total+kin. 452.953 436.630 431.336 -14.251 4.119 -6.913 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.15736 0.25094 1.18762 0.392396 -0.709652 0.568320 + 2.43998 1.44191 2.48487 -0.392396 0.709652 -0.568320 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37913341 eV + + ML energy without entropy= -23.37913341 ML energy(sigma->0) = -23.37913341 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10956 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.379133 see above + kinetic energy EKIN = 0.159727 + kin. lattice EKIN_LAT= 0.000000 (temperature 617.85 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.219406 eV + + + +--------------------------------------- Ionic step 913 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18628 4.13815 4.19667 -0.00676 -0.00577 0.00375 + in kB 429.25836 424.32367 430.32370 -0.69318 -0.59205 0.38480 + external pressure = 427.97 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.46 kB + total pressure = 438.42 kB + Total+kin. 447.955 433.796 433.522 -13.026 4.810 -7.205 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.14708 0.25652 1.19143 0.569285 -0.843939 0.490043 + 2.44448 1.43619 2.48223 -0.569285 0.843939 -0.490043 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36666325 eV + + ML energy without entropy= -23.36666325 ML energy(sigma->0) = -23.36666325 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10968 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.366663 see above + kinetic energy EKIN = 0.142020 + kin. lattice EKIN_LAT= 0.000000 (temperature 549.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.224643 eV + + + +--------------------------------------- Ionic step 914 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16380 4.11516 4.20956 -0.01004 -0.00542 0.00396 + in kB 426.95326 421.96548 431.64529 -1.02924 -0.55540 0.40650 + external pressure = 426.85 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.00 kB + total pressure = 435.85 kB + Total+kin. 443.010 429.487 435.063 -11.088 4.414 -6.831 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.13753 0.26136 1.19533 0.732030 -0.962615 0.408943 + 2.44862 1.43097 2.47943 -0.732030 0.962615 -0.408943 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35168188 eV + + ML energy without entropy= -23.35168188 ML energy(sigma->0) = -23.35168188 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 10980 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.351682 see above + kinetic energy EKIN = 0.121673 + kin. lattice EKIN_LAT= 0.000000 (temperature 470.65 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.230009 eV + + + +--------------------------------------- Ionic step 915 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13868 4.09132 4.22072 -0.01356 -0.00485 0.00383 + in kB 424.37755 419.52142 432.78949 -1.39021 -0.49770 0.39230 + external pressure = 425.56 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.68 kB + total pressure = 433.24 kB + Total+kin. 437.848 426.016 435.854 -9.929 3.764 -5.986 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12866 0.26600 1.19933 0.877784 -1.072024 0.334503 + 2.45209 1.42625 2.47728 -0.877784 1.072024 -0.334503 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33451457 eV + + ML energy without entropy= -23.33451457 ML energy(sigma->0) = -23.33451457 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 10992 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.334515 see above + kinetic energy EKIN = 0.103070 + kin. lattice EKIN_LAT= 0.000000 (temperature 398.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.231444 eV + + + +--------------------------------------- Ionic step 916 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11181 4.06992 4.23054 -0.01705 -0.00398 0.00334 + in kB 421.62216 417.32708 433.79633 -1.74839 -0.40801 0.34208 + external pressure = 424.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.48 kB + total pressure = 430.73 kB + Total+kin. 433.028 421.827 437.332 -7.810 3.102 -5.994 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12035 0.26948 1.20384 1.008041 -1.161722 0.257665 + 2.45489 1.42198 2.47541 -1.008041 1.161722 -0.257665 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31727215 eV + + ML energy without entropy= -23.31727215 ML energy(sigma->0) = -23.31727215 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0043 + + +--------------------------------------- Iteration 916( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1032189E+00 (-0.1808369E+02) + number of electron 16.0000017 magnetization + augmentation part 8.4640921 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.42774019 + -Hartree energ DENC = -151.91772616 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64901767 + PAW double counting = 2753.11532636 -2771.62543377 + entropy T*S EENTRO = 0.02414613 + eigenvalues EBANDS = 111.45006880 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.21141840 eV + + energy without entropy = -23.23556452 energy(sigma->0) = -23.21946710 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 916( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1066667E+00 (-0.1066535E+00) + number of electron 16.0000017 magnetization + augmentation part 8.4640921 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.42774019 + -Hartree energ DENC = -151.91772616 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64901767 + PAW double counting = 2753.11532636 -2771.62543377 + entropy T*S EENTRO = 0.02410035 + eigenvalues EBANDS = 111.34344784 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31808513 eV + + energy without entropy = -23.34218548 energy(sigma->0) = -23.32611858 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 916( 3) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9009194E-03 (-0.9009189E-03) + number of electron 16.0000017 magnetization + augmentation part 8.4640921 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.42774019 + -Hartree energ DENC = -151.91772616 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64901767 + PAW double counting = 2753.11532636 -2771.62543377 + entropy T*S EENTRO = 0.02410084 + eigenvalues EBANDS = 111.34254643 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31898605 eV + + energy without entropy = -23.34308689 energy(sigma->0) = -23.32701966 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 916( 4) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0042: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1503166E-04 (-0.1503006E-04) + number of electron 16.0000024 magnetization + augmentation part 8.4526052 magnetization + + Broyden mixing: + rms(total) = 0.36752E+00 rms(broyden)= 0.33699E+00 + rms(prec ) = 0.70682E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.42774019 + -Hartree energ DENC = -151.91772616 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64901767 + PAW double counting = 2753.11532636 -2771.62543377 + entropy T*S EENTRO = 0.02410085 + eigenvalues EBANDS = 111.34253139 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31900108 eV + + energy without entropy = -23.34310193 energy(sigma->0) = -23.32703470 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 916( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0067: real time 0.0071 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.2839286E-01 (-0.3661588E-01) + number of electron 16.0000024 magnetization + augmentation part 8.4630932 magnetization + + Broyden mixing: + rms(total) = 0.32011E+00 rms(broyden)= 0.31844E+00 + rms(prec ) = 0.10408E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5800 + 0.5800 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.42774019 + -Hartree energ DENC = -151.44850224 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59107252 + PAW double counting = 2756.12126630 -2774.55393954 + entropy T*S EENTRO = 0.02498068 + eigenvalues EBANDS = 110.82454576 + atomic energy 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0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28083644 eV + + ML energy without entropy= -23.28083644 ML energy(sigma->0) = -23.28083644 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11040 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.280836 see above + kinetic energy EKIN = 0.040265 + kin. lattice EKIN_LAT= 0.000000 (temperature 155.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.240571 eV + + + +--------------------------------------- Ionic step 920 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05977 4.05077 4.26760 -0.02511 0.00139 -0.00135 + in kB 416.28665 415.36300 437.59720 -2.57493 0.14212 -0.13811 + external pressure = 423.08 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.52 kB + total pressure = 425.60 kB + Total+kin. 419.637 415.388 441.778 -2.801 0.246 -3.311 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09740 0.27550 1.22459 1.289332 -1.316682 -0.083716 + 2.45569 1.41490 2.46758 -1.289332 1.316682 0.083716 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27620316 eV + + ML energy without entropy= -23.27620316 ML energy(sigma->0) = -23.27620316 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11052 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.276203 see above + kinetic energy EKIN = 0.033542 + kin. lattice EKIN_LAT= 0.000000 (temperature 129.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.242661 eV + + + +--------------------------------------- Ionic step 921 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05380 4.05840 4.26527 -0.02498 0.00261 -0.00265 + in kB 415.67428 416.14571 437.35793 -2.56160 0.26766 -0.27162 + external pressure = 423.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.16 kB + total pressure = 425.22 kB + Total+kin. 418.193 416.436 441.039 -2.483 -0.600 -2.156 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09382 0.27470 1.22920 1.307614 -1.293630 -0.161278 + 2.45366 1.41604 2.46570 -1.307614 1.293630 0.161278 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27593509 eV + + ML energy without entropy= -23.27593509 ML energy(sigma->0) = -23.27593509 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11064 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.275935 see above + kinetic energy EKIN = 0.031039 + kin. lattice EKIN_LAT= 0.000000 (temperature 120.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.244896 eV + + + +--------------------------------------- Ionic step 922 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.05433 4.07040 4.26093 -0.02406 0.00366 -0.00386 + in kB 415.72820 417.37573 436.91309 -2.46728 0.37549 -0.39576 + external pressure = 423.34 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.16 kB + total pressure = 425.50 kB + Total+kin. 418.311 418.255 439.932 -2.854 -1.029 -1.146 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09105 0.27336 1.23326 1.304028 -1.254281 -0.233425 + 2.45054 1.41807 2.46372 -1.304028 1.254281 0.233425 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27950092 eV + + ML energy without entropy= -23.27950092 ML energy(sigma->0) = -23.27950092 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 11076 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.279501 see above + kinetic energy EKIN = 0.032076 + kin. lattice EKIN_LAT= 0.000000 (temperature 124.08 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.247425 eV + + + +--------------------------------------- Ionic step 923 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06174 4.08527 4.25547 -0.02245 0.00442 -0.00479 + in kB 416.48864 418.90079 436.35262 -2.30248 0.45273 -0.49074 + external pressure = 423.91 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.31 kB + total pressure = 426.22 kB + Total+kin. 419.658 420.511 438.504 -3.602 -1.013 -0.626 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.08919 0.27165 1.23682 1.277104 -1.201783 -0.292342 + 2.44631 1.42089 2.46237 -1.277104 1.201783 0.292342 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28682796 eV + + ML energy without entropy= -23.28682796 ML energy(sigma->0) = -23.28682796 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 11088 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.286828 see above + kinetic energy EKIN = 0.038382 + kin. lattice EKIN_LAT= 0.000000 (temperature 148.47 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.248446 eV + + + +--------------------------------------- Ionic step 924 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07476 4.10360 4.24904 -0.02022 0.00492 -0.00547 + in kB 417.82334 420.78054 435.69345 -2.07314 0.50471 -0.56136 + external pressure = 424.77 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.03 kB + total pressure = 427.79 kB + Total+kin. 422.571 423.630 437.173 -4.708 -1.193 -0.031 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.08787 0.26941 1.23968 1.229256 -1.132032 -0.342986 + 2.44081 1.42466 2.46103 -1.229256 1.132032 0.342986 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29773546 eV + + ML energy without entropy= -23.29773546 ML energy(sigma->0) = -23.29773546 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11100 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.297735 see above + kinetic energy EKIN = 0.049968 + kin. lattice EKIN_LAT= 0.000000 (temperature 193.28 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.247768 eV + + + +--------------------------------------- Ionic step 925 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09175 4.12439 4.24190 -0.01754 0.00520 -0.00594 + in kB 419.56576 422.91254 434.96203 -1.79833 0.53291 -0.60912 + external pressure = 425.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.86 kB + total pressure = 429.68 kB + Total+kin. 425.678 427.223 436.131 -5.863 -1.289 0.156 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.08717 0.26660 1.24226 1.163647 -1.045619 -0.387622 + 2.43443 1.42926 2.45994 -1.163647 1.045619 0.387622 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31126022 eV + + ML energy without entropy= -23.31126022 ML energy(sigma->0) = -23.31126022 + + MLFF: cpu time 0.0038: real time 0.0040 + LOOP+: cpu time 0.0043: real time 0.0044 + RANDOM_SEED = 688344966 11112 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.311260 see above + kinetic energy EKIN = 0.060940 + kin. lattice EKIN_LAT= 0.000000 (temperature 235.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.250320 eV + + + +--------------------------------------- Ionic step 926 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11384 4.14456 4.23471 -0.01458 0.00523 -0.00605 + in kB 421.83032 424.98025 434.22465 -1.49540 0.53652 -0.62033 + external pressure = 427.01 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.54 kB + total pressure = 431.56 kB + Total+kin. 429.481 430.210 434.977 -7.272 -0.937 0.353 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.08782 0.26371 1.24439 1.072787 -0.951026 -0.422638 + 2.42728 1.43444 2.45922 -1.072787 0.951026 0.422638 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32688792 eV + + ML energy without entropy= -23.32688792 ML energy(sigma->0) = -23.32688792 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 11124 0 + IONSTEP: cpu time 0.0004: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.326888 see above + kinetic energy EKIN = 0.075802 + kin. lattice EKIN_LAT= 0.000000 (temperature 293.22 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.251085 eV + + + +--------------------------------------- Ionic step 927 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13835 4.16589 4.22795 -0.01139 0.00493 -0.00579 + in kB 424.34374 427.16789 433.53171 -1.16769 0.50584 -0.59325 + external pressure = 428.35 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.92 kB + total pressure = 434.26 kB + Total+kin. 434.095 434.848 433.847 -9.497 -0.601 0.272 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.08948 0.26038 1.24578 0.960155 -0.836640 -0.445567 + 2.41934 1.44082 2.45877 -0.960155 0.836640 0.445567 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34451967 eV + + ML energy without entropy= -23.34451967 ML energy(sigma->0) = -23.34451967 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 11136 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.344520 see above + kinetic energy EKIN = 0.094529 + kin. lattice EKIN_LAT= 0.000000 (temperature 365.65 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.249991 eV + + + +--------------------------------------- Ionic step 928 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16264 4.18592 4.22129 -0.00831 0.00445 -0.00531 + in kB 426.83442 429.22165 432.84832 -0.85181 0.45626 -0.54451 + external pressure = 429.63 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.04 kB + total pressure = 436.68 kB + Total+kin. 438.387 438.577 433.070 -11.028 -0.686 0.499 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09178 0.25679 1.24689 0.832098 -0.709912 -0.466086 + 2.41082 1.44790 2.45825 -0.832098 0.709912 0.466086 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36172905 eV + + ML energy without entropy= -23.36172905 ML energy(sigma->0) = -23.36172905 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11148 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.361729 see above + kinetic energy EKIN = 0.109656 + kin. lattice EKIN_LAT= 0.000000 (temperature 424.17 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.252073 eV + + + +--------------------------------------- Ionic step 929 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18447 4.20408 4.21667 -0.00551 0.00363 -0.00450 + in kB 429.07251 431.08322 432.37481 -0.56462 0.37228 -0.46194 + external pressure = 430.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.01 kB + total pressure = 438.85 kB + Total+kin. 441.479 442.674 432.395 -12.425 0.369 -0.532 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09470 0.25275 1.24721 0.694003 -0.567717 -0.468886 + 2.40216 1.45577 2.45841 -0.694003 0.567717 0.468886 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37809877 eV + + ML energy without entropy= -23.37809877 ML energy(sigma->0) = -23.37809877 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11160 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.378099 see above + kinetic energy EKIN = 0.121177 + kin. lattice EKIN_LAT= 0.000000 (temperature 468.73 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.256922 eV + + + +--------------------------------------- Ionic step 930 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.20297 4.21872 4.21359 -0.00316 0.00265 -0.00354 + in kB 430.96945 432.58480 432.05898 -0.32426 0.27136 -0.36293 + external pressure = 431.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.59 kB + total pressure = 440.46 kB + Total+kin. 444.071 445.225 432.099 -12.961 0.927 -1.072 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09811 0.24784 1.24713 0.548113 -0.414712 -0.462395 + 2.39340 1.46358 2.45893 -0.548113 0.414712 0.462395 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39218532 eV + + ML energy without entropy= -23.39218532 ML energy(sigma->0) = -23.39218532 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11172 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.392185 see above + kinetic energy EKIN = 0.135321 + kin. lattice EKIN_LAT= 0.000000 (temperature 523.44 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.256864 eV + + + +--------------------------------------- Ionic step 931 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21772 4.22913 4.21181 -0.00135 0.00156 -0.00249 + in kB 432.48258 433.65217 431.87577 -0.13888 0.15980 -0.25553 + external pressure = 432.67 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.94 kB + total pressure = 442.61 kB + Total+kin. 447.339 448.490 431.987 -14.654 1.351 -1.522 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.10153 0.24252 1.24697 0.393493 -0.248179 -0.450765 + 2.38400 1.47205 2.45978 -0.393493 0.248179 0.450765 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40325412 eV + + ML energy without entropy= -23.40325412 ML energy(sigma->0) = -23.40325412 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11184 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.403254 see above + kinetic energy EKIN = 0.148287 + kin. lattice EKIN_LAT= 0.000000 (temperature 573.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.254967 eV + + + +--------------------------------------- Ionic step 932 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.22793 4.23377 4.21204 -0.00026 0.00049 -0.00141 + in kB 433.52915 434.12839 431.89972 -0.02700 0.05029 -0.14478 + external pressure = 433.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.35 kB + total pressure = 443.54 kB + Total+kin. 449.543 448.858 432.210 -14.967 2.093 -2.370 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.10495 0.23715 1.24659 0.233415 -0.081426 -0.429556 + 2.37419 1.48044 2.46117 -0.233415 0.081426 0.429556 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41045231 eV + + ML energy without entropy= -23.41045231 ML energy(sigma->0) = -23.41045231 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11196 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410452 see above + kinetic energy EKIN = 0.157999 + kin. lattice EKIN_LAT= 0.000000 (temperature 611.16 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.252453 eV + + + +--------------------------------------- Ionic step 933 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.23337 4.23286 4.21342 0.00007 -0.00049 -0.00032 + in kB 434.08697 434.03517 432.04093 0.00684 -0.05034 -0.03313 + external pressure = 433.39 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.28 kB + total pressure = 444.67 kB + Total+kin. 452.826 448.681 432.497 -16.229 2.132 -2.764 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.10912 0.23171 1.24657 0.056280 0.085476 -0.408119 + 2.36375 1.48875 2.46292 -0.056280 -0.085476 0.408119 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41328525 eV + + ML energy without entropy= -23.41328525 ML energy(sigma->0) = -23.41328525 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11208 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.413285 see above + kinetic energy EKIN = 0.166114 + kin. lattice EKIN_LAT= 0.000000 (temperature 642.55 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.247171 eV + + + +--------------------------------------- Ionic step 934 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.23274 4.22604 4.21635 -0.00042 -0.00141 0.00063 + in kB 434.02198 433.33551 432.34169 -0.04333 -0.14494 0.06416 + external pressure = 433.23 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 11.45 kB + total pressure = 444.69 kB + Total+kin. 451.538 449.811 432.707 -16.822 2.227 -2.451 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.11332 0.22616 1.24610 -0.116289 0.261425 -0.384277 + 2.35373 1.49771 2.46442 0.116289 -0.261425 0.384277 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41111832 eV + + ML energy without entropy= -23.41111832 ML energy(sigma->0) = -23.41111832 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11220 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.411118 see above + kinetic energy EKIN = 0.162704 + kin. lattice EKIN_LAT= 0.000000 (temperature 629.36 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.248414 eV + + + +--------------------------------------- Ionic step 935 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.22645 4.21365 4.22100 -0.00171 -0.00214 0.00140 + in kB 433.37706 432.06457 432.81820 -0.17528 -0.21920 0.14332 + external pressure = 432.75 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.81 kB + total pressure = 443.56 kB + Total+kin. 449.665 447.660 433.357 -16.045 2.649 -2.814 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.11764 0.22109 1.24541 -0.284282 0.430641 -0.354090 + 2.34419 1.50662 2.46620 0.284282 -0.430641 0.354090 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40441339 eV + + ML energy without entropy= -23.40441339 ML energy(sigma->0) = -23.40441339 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11232 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.404413 see above + kinetic energy EKIN = 0.155948 + kin. lattice EKIN_LAT= 0.000000 (temperature 603.23 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.248465 eV + + + +--------------------------------------- Ionic step 936 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21404 4.19670 4.22637 -0.00379 -0.00270 0.00206 + in kB 432.10542 430.32694 433.36953 -0.38852 -0.27680 0.21084 + external pressure = 431.93 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.52 kB + total pressure = 442.46 kB + Total+kin. 449.098 444.530 433.746 -15.883 2.026 -2.317 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12221 0.21627 1.24474 -0.456323 0.591286 -0.328094 + 2.33451 1.51514 2.46764 0.456323 -0.591286 0.328094 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39304489 eV + + ML energy without entropy= -23.39304489 ML energy(sigma->0) = -23.39304489 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11244 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.393045 see above + kinetic energy EKIN = 0.149929 + kin. lattice EKIN_LAT= 0.000000 (temperature 579.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.243116 eV + + + +--------------------------------------- Ionic step 937 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19522 4.17677 4.23250 -0.00656 -0.00308 0.00258 + in kB 430.17507 428.28372 433.99792 -0.67300 -0.31569 0.26506 + external pressure = 430.82 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.99 kB + total pressure = 440.81 kB + Total+kin. 447.720 440.317 434.402 -15.133 1.815 -2.363 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12661 0.21184 1.24433 -0.628671 0.738256 -0.303241 + 2.32457 1.52297 2.46924 0.628671 -0.738256 0.303241 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37773798 eV + + ML energy without entropy= -23.37773798 ML energy(sigma->0) = -23.37773798 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 11256 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.377738 see above + kinetic energy EKIN = 0.135195 + kin. lattice EKIN_LAT= 0.000000 (temperature 522.95 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.242543 eV + + + +--------------------------------------- Ionic step 938 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17268 4.15393 4.23919 -0.00979 -0.00328 0.00289 + in kB 427.86414 425.94160 434.68359 -1.00407 -0.33618 0.29675 + external pressure = 429.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.53 kB + total pressure = 438.02 kB + Total+kin. 442.195 436.761 435.109 -13.435 1.794 -2.167 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.13075 0.20780 1.24370 -0.784421 0.875731 -0.276137 + 2.31566 1.53050 2.47081 0.784421 -0.875731 0.276137 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35981997 eV + + ML energy without entropy= -23.35981997 ML energy(sigma->0) = -23.35981997 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11268 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.359820 see above + kinetic energy EKIN = 0.114960 + kin. lattice EKIN_LAT= 0.000000 (temperature 444.68 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.244860 eV + + + +--------------------------------------- Ionic step 939 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14732 4.13015 4.24625 -0.01328 -0.00322 0.00295 + in kB 425.26338 423.50316 435.40792 -1.36221 -0.33064 0.30267 + external pressure = 428.06 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.23 kB + total pressure = 435.29 kB + Total+kin. 437.668 432.122 436.085 -11.640 2.062 -2.594 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.13427 0.20413 1.24294 -0.926006 0.997800 -0.242301 + 2.30722 1.53717 2.47281 0.926006 -0.997800 0.242301 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34061041 eV + + ML energy without entropy= -23.34061041 ML energy(sigma->0) = -23.34061041 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 11280 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.340610 see above + kinetic energy EKIN = 0.090778 + kin. lattice EKIN_LAT= 0.000000 (temperature 351.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.249833 eV + + + +--------------------------------------- Ionic step 940 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12350 4.10669 4.25266 -0.01663 -0.00301 0.00280 + in kB 422.82060 421.09721 436.06516 -1.70569 -0.30900 0.28746 + external pressure = 426.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.27 kB + total pressure = 431.93 kB + Total+kin. 431.249 427.810 436.723 -9.197 1.793 -2.060 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.13696 0.20116 1.24203 -1.040296 1.103091 -0.208046 + 2.30018 1.54321 2.47471 1.040296 -1.103091 0.208046 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32221390 eV + + ML energy without entropy= -23.32221390 ML energy(sigma->0) = -23.32221390 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0036 + RANDOM_SEED = 688344966 11292 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.322214 see above + kinetic energy EKIN = 0.069428 + kin. lattice EKIN_LAT= 0.000000 (temperature 268.56 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.252786 eV + + + +--------------------------------------- Ionic step 941 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09856 4.08469 4.25840 -0.01996 -0.00274 0.00260 + in kB 420.26346 418.84187 436.65331 -2.04690 -0.28069 0.26648 + external pressure = 425.25 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.26 kB + total pressure = 429.51 kB + Total+kin. 427.669 423.705 437.162 -7.985 1.292 -1.658 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.13935 0.19847 1.24118 -1.145553 1.192809 -0.177705 + 2.29353 1.54826 2.47635 1.145553 -1.192809 0.177705 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30392842 eV + + ML energy without entropy= -23.30392842 ML energy(sigma->0) = -23.30392842 + + MLFF: cpu time 0.0031: real time 0.0032 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0040: real time 0.0043 + + +--------------------------------------- Iteration 941( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0059 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1410478E+00 (-0.2059813E+02) + number of electron 16.0000024 magnetization + augmentation part 8.4645527 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.14957496 + -Hartree energ DENC = -152.20096236 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65753275 + PAW double counting = 2753.66435287 -2772.16822254 + entropy T*S EENTRO = 0.02490180 + eigenvalues EBANDS = 111.47273795 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.17831173 eV + + energy without entropy = -23.20321353 energy(sigma->0) = -23.18661233 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 941( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0037 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0039 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1239562E+00 (-0.1239314E+00) + number of electron 16.0000024 magnetization + augmentation part 8.4645527 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.14957496 + -Hartree energ DENC = -152.20096236 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65753275 + PAW double counting = 2753.66435287 -2772.16822254 + entropy T*S EENTRO = 0.02510456 + eigenvalues EBANDS = 111.34857902 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30226790 eV + + energy without entropy = -23.32737246 energy(sigma->0) = -23.31063609 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 941( 3) --------------------------------------- + + + EDDAV: cpu time 0.0029: real time 0.0033 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0031: real time 0.0035 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9808924E-03 (-0.9808905E-03) + number of electron 16.0000024 magnetization + augmentation part 8.4645527 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.14957496 + -Hartree energ DENC = -152.20096236 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65753275 + PAW double counting = 2753.66435287 -2772.16822254 + entropy T*S EENTRO = 0.02510714 + eigenvalues EBANDS = 111.34759555 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30324879 eV + + energy without entropy = -23.32835593 energy(sigma->0) = -23.31161784 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 941( 4) --------------------------------------- + + + EDDAV: cpu time 0.0036: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0042: real time 0.0045 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1588737E-04 (-0.1588745E-04) + number of electron 16.0000008 magnetization + augmentation part 8.4492044 magnetization + + Broyden mixing: + rms(total) = 0.38793E+00 rms(broyden)= 0.35640E+00 + rms(prec ) = 0.77383E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.14957496 + -Hartree energ DENC = -152.20096236 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65753275 + PAW double counting = 2753.66435287 -2772.16822254 + entropy T*S EENTRO = 0.02510717 + eigenvalues EBANDS = 111.34757963 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30326468 eV + + energy without entropy = -23.32837185 energy(sigma->0) = -23.31163374 + + 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eigenvalues EBANDS = 110.77479862 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31119729 eV + + energy without entropy = -23.33662299 energy(sigma->0) = -23.31967252 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 941( 7) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0017 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0039: real time 0.0039 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0003: real time 0.0003 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0075: real time 0.0078 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.6873945E-02 (-0.1993760E-01) + number of electron 16.0000008 magnetization + augmentation part 8.4627403 magnetization + + Broyden mixing: + rms(total) = 0.33554E-01 rms(broyden)= 0.32740E-01 + rms(prec ) = 0.96951E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2239 + 0.1452 1.0740 2.4525 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.14957496 + -Hartree energ DENC = -151.45394569 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.59521563 + PAW double counting = 2753.47530173 -2772.01697103 + entropy T*S EENTRO = 0.02554624 + eigenvalues EBANDS = 110.69918196 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.30432335 eV + + energy without entropy = -23.32986959 energy(sigma->0) = -23.31283876 + + 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-0.00847 0.00850 + Kinetic 158.26964 158.39021 156.85963 -0.34271 -0.06542 0.06385 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 4.13080 4.09398 4.56602 -0.73303 -0.12406 0.12000 + in kB 423.56931 419.79441 468.19639 -75.16412 -12.72077 12.30506 + external pressure = 437.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.26 kB + total pressure = 441.45 kB + Total+kin. 430.975 424.658 468.705 -81.102 -11.148 10.380 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 350.00 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + 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----------------------------------------------------------------------------------- + total drift: 0.010144 -0.005674 -0.005010 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.30366701 eV + + energy without entropy= -23.32917051 energy(sigma->0) = -23.31216818 + + d Force =-0.2060106E-01[-0.536E+00, 0.495E+00] d Energy =-0.1567354E-01-0.493E-02 + d Force =-0.2801359E+00[-0.931E+01, 0.875E+01] d Ewald =-0.2781652E+00-0.197E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0032: real time 0.0032 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0111: real time 0.0111 + RANDOM_SEED = 688344966 11304 0 + IONSTEP: cpu time 0.0001: real time 0.0001 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.303667 see above + kinetic energy EKIN = 0.050119 + kin. lattice EKIN_LAT= 0.000000 (temperature 193.87 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.253548 eV + + maximum distance moved by ions : 0.28E-02 + + + +--------------------------------------- Ionic step 942 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08029 4.06435 4.26297 -0.02269 -0.00239 0.00226 + in kB 418.38985 416.75624 437.12190 -2.32619 -0.24519 0.23221 + external pressure = 424.09 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.71 kB + total pressure = 426.80 kB + Total+kin. 422.637 420.165 437.610 -5.924 1.044 -1.124 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.14027 0.19615 1.24028 -1.216975 1.267879 -0.147815 + 2.28826 1.55246 2.47793 1.216975 -1.267879 0.147815 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28899988 eV + + ML energy without entropy= -23.28899988 ML energy(sigma->0) = -23.28899988 + + MLFF: cpu time 0.0285: real time 0.0293 + LOOP+: cpu time 0.1011: real time 0.1056 + RANDOM_SEED = 688344966 11316 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.289000 see above + kinetic energy EKIN = 0.031435 + kin. lattice EKIN_LAT= 0.000000 (temperature 121.59 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.257565 eV + + + +--------------------------------------- Ionic step 943 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06842 4.04862 4.26640 -0.02463 -0.00188 0.00177 + in kB 417.17359 415.14277 437.47411 -2.52528 -0.19323 0.18127 + external pressure = 423.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.70 kB + total pressure = 424.97 kB + Total+kin. 419.598 417.188 438.112 -4.603 0.825 -0.650 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.14010 0.19496 1.23880 -1.261193 1.321899 -0.112597 + 2.28422 1.55598 2.47938 1.261193 -1.321899 0.112597 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27849756 eV + + ML energy without entropy= -23.27849756 ML energy(sigma->0) = -23.27849756 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0037: real time 0.0040 + RANDOM_SEED = 688344966 11328 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.278498 see above + kinetic energy EKIN = 0.018920 + kin. lattice EKIN_LAT= 0.000000 (temperature 73.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.259578 eV + + + +--------------------------------------- Ionic step 944 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06241 4.03931 4.26844 -0.02570 -0.00135 0.00125 + in kB 416.55637 414.18781 437.68257 -2.63566 -0.13830 0.12862 + external pressure = 422.81 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 0.99 kB + total pressure = 423.80 kB + Total+kin. 418.232 414.899 438.265 -3.525 0.425 -0.301 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.13889 0.19442 1.23745 -1.283134 1.352421 -0.079069 + 2.28108 1.55810 2.48082 1.283134 -1.352421 0.079069 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27274758 eV + + ML energy without entropy= -23.27274758 ML energy(sigma->0) = -23.27274758 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 11340 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.272748 see above + kinetic energy EKIN = 0.011805 + kin. lattice EKIN_LAT= 0.000000 (temperature 45.66 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.260943 eV + + + +--------------------------------------- Ionic step 945 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.06399 4.03624 4.26903 -0.02580 -0.00081 0.00074 + in kB 416.71890 413.87392 437.74319 -2.64512 -0.08316 0.07625 + external pressure = 422.78 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 0.74 kB + total pressure = 423.52 kB + Total+kin. 418.048 414.218 438.286 -3.251 0.134 0.022 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.13659 0.19503 1.23632 -1.278469 1.361542 -0.047160 + 2.27917 1.55949 2.48237 1.278469 -1.361542 0.047160 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27235911 eV + + ML energy without entropy= -23.27235911 ML energy(sigma->0) = -23.27235911 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11352 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.272359 see above + kinetic energy EKIN = 0.011406 + kin. lattice EKIN_LAT= 0.000000 (temperature 44.12 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.260953 eV + + + +--------------------------------------- Ionic step 946 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07241 4.04148 4.26813 -0.02482 -0.00012 0.00011 + in kB 417.58241 414.41073 437.65138 -2.54522 -0.01258 0.01139 + external pressure = 423.21 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 0.97 kB + total pressure = 424.18 kB + Total+kin. 418.975 414.996 438.581 -3.448 -0.216 0.351 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.13356 0.19699 1.23522 -1.249027 1.343473 -0.007187 + 2.27870 1.55984 2.48462 1.249027 -1.343473 0.007187 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.27786151 eV + + ML energy without entropy= -23.27786151 ML energy(sigma->0) = -23.27786151 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11364 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.277862 see above + kinetic energy EKIN = 0.017906 + kin. lattice EKIN_LAT= 0.000000 (temperature 69.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.259955 eV + + + +--------------------------------------- Ionic step 947 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08589 4.05399 4.26576 -0.02298 0.00057 -0.00051 + in kB 418.96410 415.69381 437.40854 -2.35627 0.05863 -0.05262 + external pressure = 424.02 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.58 kB + total pressure = 425.60 kB + Total+kin. 421.209 417.167 438.421 -4.165 -0.689 0.743 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12970 0.20006 1.23412 -1.199200 1.300468 0.034290 + 2.27918 1.55913 2.48699 1.199200 -1.300468 -0.034290 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28811309 eV + + ML energy without entropy= -23.28811309 ML energy(sigma->0) = -23.28811309 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11376 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.288113 see above + kinetic energy EKIN = 0.030143 + kin. lattice EKIN_LAT= 0.000000 (temperature 116.60 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.257970 eV + + + +--------------------------------------- Ionic step 948 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10521 4.07326 4.26179 -0.02024 0.00121 -0.00107 + in kB 420.94574 417.66984 437.00093 -2.07544 0.12375 -0.10992 + external pressure = 425.21 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.68 kB + total pressure = 427.89 kB + Total+kin. 424.705 420.867 438.095 -5.542 -1.100 1.241 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12508 0.20435 1.23327 -1.122717 1.230880 0.075500 + 2.28118 1.55736 2.48956 1.122717 -1.230880 -0.075500 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30328411 eV + + ML energy without entropy= -23.30328411 ML energy(sigma->0) = -23.30328411 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11388 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.303284 see above + kinetic energy EKIN = 0.045349 + kin. lattice EKIN_LAT= 0.000000 (temperature 175.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.257935 eV + + + +--------------------------------------- Ionic step 949 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12439 4.09772 4.25703 -0.01717 0.00160 -0.00143 + in kB 422.91266 420.17774 436.51304 -1.76014 0.16403 -0.14664 + external pressure = 426.53 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.59 kB + total pressure = 430.13 kB + Total+kin. 427.652 425.429 437.297 -6.675 -1.110 0.788 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.11979 0.20949 1.23292 -1.038343 1.136500 0.107080 + 2.28315 1.55436 2.49184 1.038343 -1.136500 -0.107080 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32053120 eV + + ML energy without entropy= -23.32053120 ML energy(sigma->0) = -23.32053120 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11400 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.320531 see above + kinetic energy EKIN = 0.061973 + kin. lattice EKIN_LAT= 0.000000 (temperature 239.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.258559 eV + + + +--------------------------------------- Ionic step 950 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14488 4.12460 4.25148 -0.01383 0.00188 -0.00170 + in kB 425.01279 422.93337 435.94411 -1.41783 0.19283 -0.17425 + external pressure = 427.96 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.94 kB + total pressure = 432.91 kB + Total+kin. 431.309 430.547 436.861 -8.274 -1.275 0.870 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.11382 0.21558 1.23283 -0.937942 1.021186 0.138315 + 2.28576 1.55060 2.49432 0.937942 -1.021186 -0.138315 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33932881 eV + + ML energy without entropy= -23.33932881 ML energy(sigma->0) = -23.33932881 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11412 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.339329 see above + kinetic energy EKIN = 0.076059 + kin. lattice EKIN_LAT= 0.000000 (temperature 294.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.263270 eV + + + +--------------------------------------- Ionic step 951 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16379 4.15088 4.24556 -0.01064 0.00209 -0.00192 + in kB 426.95263 425.62860 435.33677 -1.09131 0.21388 -0.19738 + external pressure = 429.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.49 kB + total pressure = 434.80 kB + Total+kin. 433.269 434.804 436.317 -8.700 -1.754 1.374 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.10825 0.22215 1.23249 -0.832163 0.892641 0.173470 + 2.28917 1.54628 2.49687 0.832163 -0.892641 -0.173470 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35724107 eV + + ML energy without entropy= -23.35724107 ML energy(sigma->0) = -23.35724107 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11424 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.357241 see above + kinetic energy EKIN = 0.089382 + kin. lattice EKIN_LAT= 0.000000 (temperature 345.74 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.267859 eV + + + +--------------------------------------- Ionic step 952 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18255 4.17562 4.23910 -0.00757 0.00218 -0.00206 + in kB 428.87613 428.16528 434.67464 -0.77668 0.22386 -0.21122 + external pressure = 430.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.77 kB + total pressure = 437.34 kB + Total+kin. 436.833 439.206 435.993 -10.149 -2.357 1.951 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.10227 0.22915 1.23214 -0.710883 0.749399 0.213780 + 2.29338 1.54123 2.49983 0.710883 -0.749399 -0.213780 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37436307 eV + + ML energy without entropy= -23.37436307 ML energy(sigma->0) = -23.37436307 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11436 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374363 see above + kinetic energy EKIN = 0.104138 + kin. lattice EKIN_LAT= 0.000000 (temperature 402.82 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.270225 eV + + + +--------------------------------------- Ionic step 953 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19963 4.19605 4.23329 -0.00492 0.00203 -0.00194 + in kB 430.62724 430.25995 434.07905 -0.50489 0.20847 -0.19937 + external pressure = 431.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.50 kB + total pressure = 439.16 kB + Total+kin. 440.219 441.705 435.558 -10.968 -1.511 1.192 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09545 0.23633 1.23271 -0.578234 0.602928 0.244819 + 2.29765 1.53618 0.00293 0.578234 -0.602928 -0.244819 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38919911 eV + + ML energy without entropy= -23.38919911 ML energy(sigma->0) = -23.38919911 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11448 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.389199 see above + kinetic energy EKIN = 0.112263 + kin. lattice EKIN_LAT= 0.000000 (temperature 434.25 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.276936 eV + + + +--------------------------------------- Ionic step 954 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21319 4.21288 4.22869 -0.00277 0.00163 -0.00162 + in kB 432.01796 431.98561 433.60674 -0.28439 0.16740 -0.16627 + external pressure = 432.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.87 kB + total pressure = 440.41 kB + Total+kin. 441.730 445.018 434.478 -11.535 -0.793 0.635 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.08878 0.24401 1.23347 -0.442877 0.445777 0.263697 + 2.30223 1.53080 0.00523 0.442877 -0.445777 -0.263697 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40139833 eV + + ML energy without entropy= -23.40139833 ML energy(sigma->0) = -23.40139833 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11460 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.401398 see above + kinetic energy EKIN = 0.125547 + kin. lattice EKIN_LAT= 0.000000 (temperature 485.63 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.275852 eV + + + +--------------------------------------- Ionic step 955 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.22406 4.22522 4.22498 -0.00113 0.00108 -0.00114 + in kB 433.13215 433.25141 433.22693 -0.11567 0.11036 -0.11717 + external pressure = 433.20 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 9.33 kB + total pressure = 442.54 kB + Total+kin. 444.861 448.288 434.461 -13.395 -0.570 0.527 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.08166 0.25214 1.23478 -0.292461 0.275704 0.279225 + 2.30755 1.52487 0.00780 0.292461 -0.275704 -0.279225 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41070724 eV + + ML energy without entropy= -23.41070724 ML energy(sigma->0) = -23.41070724 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11472 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.410707 see above + kinetic energy EKIN = 0.142313 + kin. lattice EKIN_LAT= 0.000000 (temperature 550.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.268395 eV + + + +--------------------------------------- Ionic step 956 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.23078 4.23190 4.22230 -0.00018 0.00039 -0.00056 + in kB 433.82126 433.93639 432.95172 -0.01831 0.04044 -0.05756 + external pressure = 433.57 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.15 kB + total pressure = 443.72 kB + Total+kin. 446.700 450.614 433.843 -14.646 -1.121 0.760 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.07408 0.26037 1.23568 -0.134908 0.094856 0.296114 + 2.31296 1.51819 0.01008 0.134908 -0.094856 -0.296114 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41585135 eV + + ML energy without entropy= -23.41585135 ML energy(sigma->0) = -23.41585135 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11484 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.415851 see above + kinetic energy EKIN = 0.153598 + kin. lattice EKIN_LAT= 0.000000 (temperature 594.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.262254 eV + + + +--------------------------------------- Ionic step 957 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.23274 4.23188 4.22128 -0.00004 -0.00039 0.00014 + in kB 434.02287 433.93404 432.84689 -0.00411 -0.04004 0.01418 + external pressure = 433.60 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.88 kB + total pressure = 444.48 kB + Total+kin. 448.290 451.189 433.952 -15.629 -0.991 0.521 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.06628 0.26831 1.23705 0.031941 -0.090115 0.308220 + 2.31892 1.51088 0.01244 -0.031941 0.090115 -0.308220 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41629404 eV + + ML energy without entropy= -23.41629404 ML energy(sigma->0) = -23.41629404 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11496 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.416294 see above + kinetic energy EKIN = 0.157360 + kin. lattice EKIN_LAT= 0.000000 (temperature 608.69 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.258934 eV + + + +--------------------------------------- Ionic step 958 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.22913 4.22523 4.22273 -0.00076 -0.00115 0.00086 + in kB 433.65233 433.25233 432.99638 -0.07797 -0.11841 0.08841 + external pressure = 433.30 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.66 kB + total pressure = 443.97 kB + Total+kin. 448.384 449.597 433.915 -15.586 0.425 -0.551 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.05853 0.27625 1.23892 0.201922 -0.269661 0.305208 + 2.32517 1.50403 0.01408 -0.201922 0.269661 -0.305208 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41206488 eV + + ML energy without entropy= -23.41206488 ML energy(sigma->0) = -23.41206488 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11508 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.412065 see above + kinetic energy EKIN = 0.152924 + kin. lattice EKIN_LAT= 0.000000 (temperature 591.53 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.259141 eV + + + +--------------------------------------- Ionic step 959 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21985 4.21285 4.22522 -0.00230 -0.00189 0.00159 + in kB 432.70112 431.98334 433.25096 -0.23607 -0.19431 0.16256 + external pressure = 432.65 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 10.25 kB + total pressure = 442.90 kB + Total+kin. 447.422 447.183 434.083 -15.194 -0.070 0.060 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.05090 0.28404 1.24050 0.371766 -0.442049 0.307214 + 2.33158 1.49756 0.01585 -0.371766 0.442049 -0.307214 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40290759 eV + + ML energy without entropy= -23.40290759 ML energy(sigma->0) = -23.40290759 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11520 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.402908 see above + kinetic energy EKIN = 0.139926 + kin. lattice EKIN_LAT= 0.000000 (temperature 541.25 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.262982 eV + + + +--------------------------------------- Ionic step 960 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.20576 4.19639 4.22876 -0.00448 -0.00255 0.00225 + in kB 431.25622 430.29459 433.61439 -0.45924 -0.26159 0.23042 + external pressure = 431.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.91 kB + total pressure = 440.63 kB + Total+kin. 444.362 442.956 434.573 -13.339 -0.097 0.006 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.04369 0.29102 1.24225 0.531326 -0.598915 0.307886 + 2.33761 1.49151 0.01769 -0.531326 0.598915 -0.307886 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39011824 eV + + ML energy without entropy= -23.39011824 ML energy(sigma->0) = -23.39011824 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11532 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390118 see above + kinetic energy EKIN = 0.121769 + kin. lattice EKIN_LAT= 0.000000 (temperature 471.02 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.268350 eV + + + +--------------------------------------- Ionic step 961 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18750 4.17691 4.23420 -0.00715 -0.00294 0.00268 + in kB 429.38365 428.29718 434.17230 -0.73343 -0.30161 0.27477 + external pressure = 430.62 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.79 kB + total pressure = 438.41 kB + Total+kin. 441.038 438.940 435.252 -11.869 1.303 -1.344 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.03690 0.29762 1.24474 0.681002 -0.741453 0.290037 + 2.34330 1.48620 0.01874 -0.681002 0.741453 -0.290037 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37499684 eV + + ML energy without entropy= -23.37499684 ML energy(sigma->0) = -23.37499684 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11544 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.374997 see above + kinetic energy EKIN = 0.104035 + kin. lattice EKIN_LAT= 0.000000 (temperature 402.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.270962 eV + + + +--------------------------------------- Ionic step 962 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16795 4.15433 4.23994 -0.01013 -0.00321 0.00294 + in kB 427.37838 425.98260 434.76077 -1.03837 -0.32918 0.30143 + external pressure = 429.37 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.47 kB + total pressure = 435.85 kB + Total+kin. 436.218 435.495 435.822 -10.208 1.147 -1.147 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.03101 0.30368 1.24723 0.810514 -0.875752 0.271303 + 2.34829 1.48097 0.01972 -0.810514 0.875752 -0.271303 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35817390 eV + + ML energy without entropy= -23.35817390 ML energy(sigma->0) = -23.35817390 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11556 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.358174 see above + kinetic energy EKIN = 0.084305 + kin. lattice EKIN_LAT= 0.000000 (temperature 326.11 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.273869 eV + + + +--------------------------------------- Ionic step 963 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14693 4.13290 4.24544 -0.01313 -0.00332 0.00309 + in kB 425.22380 423.78462 435.32466 -1.34650 -0.34053 0.31658 + external pressure = 428.11 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.13 kB + total pressure = 433.24 kB + Total+kin. 432.463 430.347 436.900 -8.236 1.046 -1.046 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.02568 0.30888 1.25016 0.926953 -0.985997 0.252652 + 2.35281 1.47682 0.02114 -0.926953 0.985997 -0.252652 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34131540 eV + + ML energy without entropy= -23.34131540 ML energy(sigma->0) = -23.34131540 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11568 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.341315 see above + kinetic energy EKIN = 0.068118 + kin. lattice EKIN_LAT= 0.000000 (temperature 263.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.273198 eV + + + +--------------------------------------- Ionic step 964 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12521 4.11179 4.25107 -0.01616 -0.00323 0.00305 + in kB 422.99616 421.62017 435.90164 -1.65734 -0.33136 0.31237 + external pressure = 426.84 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.22 kB + total pressure = 431.06 kB + Total+kin. 428.923 426.688 437.569 -7.138 1.121 -1.263 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.02091 0.31328 1.25333 1.031671 -1.082531 0.227118 + 2.35695 1.47298 0.02223 -1.031671 1.082531 -0.227118 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32455391 eV + + ML energy without entropy= -23.32455391 ML energy(sigma->0) = -23.32455391 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11580 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.324554 see above + kinetic energy EKIN = 0.050672 + kin. lattice EKIN_LAT= 0.000000 (temperature 196.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.273882 eV + + + +--------------------------------------- Ionic step 965 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10662 4.09365 4.25619 -0.01876 -0.00290 0.00275 + in kB 421.08989 419.76029 436.42739 -1.92374 -0.29702 0.28229 + external pressure = 425.76 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.81 kB + total pressure = 428.57 kB + Total+kin. 424.635 422.880 438.203 -5.248 1.028 -1.186 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.01744 0.31646 1.25674 1.112311 -1.157913 0.192691 + 2.36039 1.46967 0.02280 -1.112311 1.157913 -0.192691 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31047673 eV + + ML energy without entropy= -23.31047673 ML energy(sigma->0) = -23.31047673 + + MLFF: cpu time 0.0035: real time 0.0036 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0044: real time 0.0046 + + +--------------------------------------- Iteration 965( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0059: real time 0.0061 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.8982682E-01 (-0.1718075E+02) + number of electron 16.0000008 magnetization + augmentation part 8.4632215 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.28538539 + -Hartree energ DENC = -151.91867201 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64517165 + PAW double counting = 2752.13151096 -2770.65459624 + entropy T*S EENTRO = 0.02432458 + eigenvalues EBANDS = 111.32288243 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.21384125 eV + + energy without entropy = -23.23816584 energy(sigma->0) = -23.22194945 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 965( 2) --------------------------------------- + + + EDDAV: cpu time 0.0033: real time 0.0038 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0035: real time 0.0040 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.9879977E-01 (-0.9879339E-01) + number of electron 16.0000008 magnetization + augmentation part 8.4632215 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.28538539 + -Hartree energ DENC = -151.91867201 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64517165 + PAW double counting = 2752.13151096 -2770.65459624 + entropy T*S EENTRO = 0.02434077 + eigenvalues EBANDS = 111.22406648 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31264102 eV + + energy without entropy = -23.33698179 energy(sigma->0) = -23.32075461 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 965( 3) --------------------------------------- + + + EDDAV: cpu time 0.0030: real time 0.0032 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0032: real time 0.0033 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.9928512E-03 (-0.9928513E-03) + number of electron 16.0000008 magnetization + augmentation part 8.4632215 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.28538539 + -Hartree energ DENC = -151.91867201 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64517165 + PAW double counting = 2752.13151096 -2770.65459624 + entropy T*S EENTRO = 0.02434088 + eigenvalues EBANDS = 111.22307351 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31363387 eV + + energy without entropy = -23.33797475 energy(sigma->0) = -23.32174750 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 965( 4) --------------------------------------- + + + EDDAV: cpu time 0.0038: real time 0.0040 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0004: real time 0.0004 + MIXING: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0045: real time 0.0046 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1764432E-04 (-0.1764508E-04) + number of electron 15.9999988 magnetization + augmentation part 8.4526135 magnetization + + Broyden mixing: + rms(total) = 0.36526E+00 rms(broyden)= 0.33505E+00 + rms(prec ) = 0.69750E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.28538539 + -Hartree energ DENC = -151.91867201 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.64517165 + PAW double counting = 2752.13151096 -2770.65459624 + entropy T*S EENTRO = 0.02434090 + eigenvalues EBANDS = 111.22305585 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.31365152 eV + + energy without entropy = -23.33799242 energy(sigma->0) = -23.32176515 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 965( 5) --------------------------------------- + + + POTLOK: cpu time 0.0013: real time 0.0015 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0031: real time 0.0031 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 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without entropy= -23.33660232 energy(sigma->0) = -23.31975071 + + d Force = 0.9081848E-02[-0.526E+00, 0.544E+00] d Energy = 0.7657895E-02 0.142E-02 + d Force = 0.1368235E+00[-0.920E+01, 0.948E+01] d Ewald = 0.1358104E+00 0.101E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0032: real time 0.0032 + + +-------------------------------------------------------------------------------------------------------- + + + MLFFLR: cpu time 0.0115: real time 0.0115 + RANDOM_SEED = 688344966 11592 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.311325 see above + kinetic energy EKIN = 0.035479 + kin. lattice EKIN_LAT= 0.000000 (temperature 137.24 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy 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(eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.299191 see above + kinetic energy EKIN = 0.025052 + kin. lattice EKIN_LAT= 0.000000 (temperature 96.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.274139 eV + + + +--------------------------------------- Ionic step 967 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08328 4.06875 4.26339 -0.02217 -0.00179 0.00170 + in kB 418.69672 417.20658 437.16517 -2.27371 -0.18332 0.17429 + external pressure = 424.36 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.43 kB + total pressure = 425.78 kB + Total+kin. 419.379 417.939 440.030 -2.911 0.681 -0.094 + volume of cell : 15.62 + direct lattice 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416.96161 437.33239 -2.33099 -0.10685 0.10271 + external pressure = 424.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 0.98 kB + total pressure = 425.12 kB + Total+kin. 418.456 417.010 439.906 -2.428 0.135 0.013 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.01406 0.32124 1.26921 1.224310 -1.261220 0.064892 + 2.36669 1.46550 0.02463 -1.224310 1.261220 -0.064892 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.28971554 eV + + ML energy without entropy= -23.28971554 ML energy(sigma->0) = -23.28971554 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11628 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.289716 see above + kinetic energy EKIN = 0.014007 + kin. lattice EKIN_LAT= 0.000000 (temperature 54.18 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.275708 eV + + + +--------------------------------------- Ionic step 969 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07882 4.06905 4.26516 -0.02248 -0.00023 0.00022 + in kB 418.23930 417.23724 437.34685 -2.30551 -0.02350 0.02272 + external pressure = 424.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.02 kB + total pressure = 425.30 kB + Total+kin. 418.451 417.287 440.158 -2.327 -0.279 0.682 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.01506 0.32083 1.27356 1.220369 -1.251770 0.014374 + 2.36734 1.46591 0.02476 -1.220369 1.251770 -0.014374 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29134217 eV + + ML energy without entropy= -23.29134217 ML energy(sigma->0) = -23.29134217 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11640 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.291342 see above + kinetic energy EKIN = 0.015514 + kin. lattice EKIN_LAT= 0.000000 (temperature 60.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.275828 eV + + + +--------------------------------------- Ionic step 970 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08354 4.07744 4.26388 -0.02156 0.00054 -0.00053 + in kB 418.72385 418.09781 437.21529 -2.21088 0.05530 -0.05411 + external pressure = 424.68 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.17 kB + total pressure = 425.85 kB + Total+kin. 419.089 418.653 439.795 -2.621 -0.997 0.914 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.01663 0.31911 1.27773 1.201572 -1.221614 -0.034558 + 2.36725 1.46680 0.02484 -1.201572 1.221614 0.034558 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.29652173 eV + + ML energy without entropy= -23.29652173 ML energy(sigma->0) = -23.29652173 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11652 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.296522 see above + kinetic energy EKIN = 0.019292 + kin. lattice EKIN_LAT= 0.000000 (temperature 74.63 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.277229 eV + + + +--------------------------------------- Ionic step 971 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.09074 4.09111 4.26142 -0.02009 0.00118 -0.00118 + in kB 419.46166 419.49961 436.96292 -2.05971 0.12069 -0.12086 + external pressure = 425.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.52 kB + total pressure = 426.83 kB + Total+kin. 420.095 420.982 439.417 -2.990 -1.362 1.029 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.01861 0.31647 1.28177 1.172036 -1.170776 -0.078363 + 2.36665 1.46854 0.02524 -1.172036 1.170776 0.078363 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30461858 eV + + ML energy without entropy= -23.30461858 ML energy(sigma->0) = -23.30461858 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11664 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.304619 see above + kinetic energy EKIN = 0.026815 + kin. lattice EKIN_LAT= 0.000000 (temperature 103.72 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.277804 eV + + + +--------------------------------------- Ionic step 972 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10318 4.10798 4.25785 -0.01801 0.00166 -0.00169 + in kB 420.73694 421.22964 436.59670 -1.84665 0.16976 -0.17309 + external pressure = 426.19 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.24 kB + total pressure = 428.43 kB + Total+kin. 422.211 423.853 439.229 -3.769 -1.667 0.874 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.02085 0.31292 1.28587 1.120536 -1.103261 -0.116042 + 2.36443 1.47079 0.02621 -1.120536 1.103261 0.116042 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31602189 eV + + ML energy without entropy= -23.31602189 ML energy(sigma->0) = -23.31602189 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0038 + RANDOM_SEED = 688344966 11676 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.316022 see above + kinetic energy EKIN = 0.040847 + kin. lattice EKIN_LAT= 0.000000 (temperature 158.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.275175 eV + + + +--------------------------------------- Ionic step 973 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12023 4.12726 4.25284 -0.01543 0.00217 -0.00225 + in kB 422.48583 423.20658 436.08351 -1.58241 0.22296 -0.23025 + external pressure = 427.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.43 kB + total pressure = 430.69 kB + Total+kin. 425.527 427.111 439.424 -4.961 -2.182 1.384 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.02375 0.30893 1.29055 1.046255 -1.018947 -0.163189 + 2.36096 1.47401 0.02698 -1.046255 1.018947 0.163189 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33003817 eV + + ML energy without entropy= -23.33003817 ML energy(sigma->0) = -23.33003817 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11688 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.330038 see above + kinetic energy EKIN = 0.055810 + kin. lattice EKIN_LAT= 0.000000 (temperature 215.88 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.274228 eV + + + +--------------------------------------- Ionic step 974 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13987 4.14799 4.24731 -0.01257 0.00242 -0.00253 + in kB 424.49989 425.33172 435.51614 -1.28893 0.24827 -0.25939 + external pressure = 428.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.27 kB + total pressure = 432.72 kB + Total+kin. 429.225 430.870 438.064 -6.347 -1.958 1.336 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.02753 0.30420 1.29456 0.952737 -0.917800 -0.199166 + 2.35676 1.47788 0.02803 -0.952737 0.917800 0.199166 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34579524 eV + + ML energy without entropy= -23.34579524 ML energy(sigma->0) = -23.34579524 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11700 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.345795 see above + kinetic energy EKIN = 0.069145 + kin. lattice EKIN_LAT= 0.000000 (temperature 267.46 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.276650 eV + + + +--------------------------------------- Ionic step 975 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.16063 4.16803 4.24120 -0.00968 0.00256 -0.00269 + in kB 426.62817 427.38751 434.88965 -0.99285 0.26254 -0.27597 + external pressure = 429.64 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.22 kB + total pressure = 434.85 kB + Total+kin. 433.138 434.115 437.305 -7.533 -2.268 1.714 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.03200 0.29895 1.29850 0.842074 -0.805725 -0.236679 + 2.35188 1.48210 0.02889 -0.842074 0.805725 0.236679 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36168120 eV + + ML energy without entropy= -23.36168120 ML energy(sigma->0) = -23.36168120 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11712 0 + IONSTEP: cpu time 0.0004: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.361681 see above + kinetic energy EKIN = 0.083925 + kin. lattice EKIN_LAT= 0.000000 (temperature 324.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.277756 eV + + + +--------------------------------------- Ionic step 976 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.18025 4.18744 4.23482 -0.00692 0.00253 -0.00270 + in kB 428.64014 429.37702 434.23555 -0.71004 0.25934 -0.27680 + external pressure = 430.75 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.29 kB + total pressure = 437.04 kB + Total+kin. 436.408 437.942 436.760 -8.793 -2.639 1.994 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.03704 0.29298 1.30252 0.720270 -0.678561 -0.274107 + 2.34669 1.48679 0.02984 -0.720270 0.678561 0.274107 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37680934 eV + + ML energy without entropy= -23.37680934 ML energy(sigma->0) = -23.37680934 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11724 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.376809 see above + kinetic energy EKIN = 0.095859 + kin. lattice EKIN_LAT= 0.000000 (temperature 370.80 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.280950 eV + + + +--------------------------------------- Ionic step 977 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19845 4.20349 4.22881 -0.00452 0.00232 -0.00248 + in kB 430.50636 431.02358 433.61892 -0.46304 0.23805 -0.25474 + external pressure = 431.72 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.85 kB + total pressure = 438.57 kB + Total+kin. 440.014 440.003 435.683 -9.642 -2.585 2.249 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.04301 0.28662 1.30614 0.584842 -0.548592 -0.307568 + 2.34135 1.49128 0.03073 -0.584842 0.548592 0.307568 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39004391 eV + + ML energy without entropy= -23.39004391 ML energy(sigma->0) = -23.39004391 + + MLFF: cpu time 0.0031: real time 0.0034 + LOOP+: cpu time 0.0036: real time 0.0039 + RANDOM_SEED = 688344966 11736 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.390044 see above + kinetic energy EKIN = 0.107260 + kin. lattice EKIN_LAT= 0.000000 (temperature 414.90 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.282784 eV + + + +--------------------------------------- Ionic step 978 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21359 4.21717 4.22394 -0.00249 0.00185 -0.00201 + in kB 432.05875 432.42634 433.12054 -0.25505 0.18965 -0.20647 + external pressure = 432.54 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.85 kB + total pressure = 440.39 kB + Total+kin. 442.998 443.404 434.765 -11.167 -2.084 1.722 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.04961 0.27953 1.30920 0.439225 -0.404519 -0.329118 + 2.33586 1.49615 0.03204 -0.439225 0.404519 0.329118 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40137932 eV + + ML energy without entropy= -23.40137932 ML energy(sigma->0) = -23.40137932 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11748 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.401379 see above + kinetic energy EKIN = 0.118180 + kin. lattice EKIN_LAT= 0.000000 (temperature 457.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.283200 eV + + + +--------------------------------------- Ionic step 979 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.22482 4.22686 4.21980 -0.00103 0.00126 -0.00141 + in kB 433.21009 433.41947 432.69510 -0.10527 0.12933 -0.14506 + external pressure = 433.11 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.32 kB + total pressure = 441.42 kB + Total+kin. 445.200 444.791 434.284 -11.782 -2.109 2.148 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.05683 0.27249 1.31224 0.287186 -0.256444 -0.351528 + 2.33051 1.50135 0.03325 -0.287186 0.256444 0.351528 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40937220 eV + + ML energy without entropy= -23.40937220 ML energy(sigma->0) = -23.40937220 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11760 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.409372 see above + kinetic energy EKIN = 0.121441 + kin. lattice EKIN_LAT= 0.000000 (temperature 469.75 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.287931 eV + + + +--------------------------------------- Ionic step 980 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.23115 4.23239 4.21702 -0.00020 0.00052 -0.00074 + in kB 433.85903 433.98667 432.41016 -0.02043 0.05343 -0.07579 + external pressure = 433.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.30 kB + total pressure = 441.72 kB + Total+kin. 444.715 446.460 433.979 -11.650 -1.843 1.817 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.06379 0.26522 1.31513 0.142525 -0.100570 -0.368824 + 2.32553 1.50693 0.03474 -0.142525 0.100570 0.368824 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41372272 eV + + ML energy without entropy= -23.41372272 ML energy(sigma->0) = -23.41372272 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11772 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.413723 see above + kinetic energy EKIN = 0.123155 + kin. lattice EKIN_LAT= 0.000000 (temperature 476.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290568 eV + + + +--------------------------------------- Ionic step 981 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.23332 4.23292 4.21650 -0.00000 -0.00030 0.00002 + in kB 434.08159 434.04085 432.35693 -0.00036 -0.03065 0.00234 + external pressure = 433.49 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.56 kB + total pressure = 442.05 kB + Total+kin. 445.190 446.826 434.149 -11.917 -0.879 0.829 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.07073 0.25781 1.31769 -0.004373 0.057224 -0.371207 + 2.32037 1.51252 0.03709 0.004373 -0.057224 0.371207 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41476929 eV + + ML energy without entropy= -23.41476929 ML energy(sigma->0) = -23.41476929 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11784 0 + IONSTEP: cpu time 0.0004: real time 0.0013 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.414769 see above + kinetic energy EKIN = 0.124349 + kin. lattice EKIN_LAT= 0.000000 (temperature 481.00 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290420 eV + + + +--------------------------------------- Ionic step 982 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.23123 4.22866 4.21744 -0.00045 -0.00109 0.00079 + in kB 433.86720 433.60426 432.45376 -0.04591 -0.11201 0.08112 + external pressure = 433.31 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.45 kB + total pressure = 441.75 kB + Total+kin. 445.345 445.702 434.214 -11.820 -0.601 0.738 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.07797 0.25059 1.32004 -0.152831 0.210616 -0.369077 + 2.31538 1.51795 0.03961 0.152831 -0.210616 0.369077 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.41217593 eV + + ML energy without entropy= -23.41217593 ML energy(sigma->0) = -23.41217593 + + MLFF: cpu time 0.0030: real time 0.0032 + LOOP+: cpu time 0.0034: real time 0.0045 + RANDOM_SEED = 688344966 11796 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.412176 see above + kinetic energy EKIN = 0.123886 + kin. lattice EKIN_LAT= 0.000000 (temperature 479.21 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.288290 eV + + + +--------------------------------------- Ionic step 983 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.22419 4.22030 4.22013 -0.00154 -0.00179 0.00154 + in kB 433.14544 432.74724 432.72888 -0.15746 -0.18341 0.15838 + external pressure = 432.87 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 8.51 kB + total pressure = 441.39 kB + Total+kin. 445.649 443.724 434.787 -11.872 -0.071 0.000 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.08525 0.24373 1.32221 -0.308770 0.356509 -0.358556 + 2.30979 1.52314 0.04264 0.308770 -0.356509 0.358556 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.40609686 eV + + ML energy without entropy= -23.40609686 ML energy(sigma->0) = -23.40609686 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11808 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.406097 see above + kinetic energy EKIN = 0.119469 + kin. lattice EKIN_LAT= 0.000000 (temperature 462.12 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.286628 eV + + + +--------------------------------------- Ionic step 984 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.21296 4.20838 4.22402 -0.00317 -0.00237 0.00217 + in kB 431.99427 431.52419 433.12796 -0.32487 -0.24251 0.22250 + external pressure = 432.22 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.84 kB + total pressure = 440.05 kB + Total+kin. 443.196 441.505 435.451 -10.898 0.262 -0.336 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09203 0.23730 1.32433 -0.456298 0.495597 -0.343438 + 2.30435 1.52823 0.04598 0.456298 -0.495597 0.343438 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.39694273 eV + + ML energy without entropy= -23.39694273 ML energy(sigma->0) = -23.39694273 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11820 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.396943 see above + kinetic energy EKIN = 0.113527 + kin. lattice EKIN_LAT= 0.000000 (temperature 439.14 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.283416 eV + + + +--------------------------------------- Ionic step 985 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.19734 4.19304 4.22917 -0.00535 -0.00279 0.00266 + in kB 430.39298 429.95140 433.65629 -0.54866 -0.28613 0.27233 + external pressure = 431.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.70 kB + total pressure = 439.03 kB + Total+kin. 441.345 439.456 436.289 -10.731 0.603 -1.011 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.09846 0.23100 1.32629 -0.602184 0.630603 -0.321618 + 2.29865 1.53316 0.04970 0.602184 -0.630603 0.321618 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38478434 eV + + ML energy without entropy= -23.38478434 ML energy(sigma->0) = -23.38478434 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11832 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.384784 see above + kinetic energy EKIN = 0.103536 + kin. lattice EKIN_LAT= 0.000000 (temperature 400.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.281249 eV + + + +--------------------------------------- Ionic step 986 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17908 4.17628 4.23479 -0.00782 -0.00303 0.00296 + in kB 428.51992 428.23306 434.23232 -0.80208 -0.31019 0.30323 + external pressure = 430.33 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.49 kB + total pressure = 436.82 kB + Total+kin. 437.684 435.928 436.857 -9.112 0.455 -1.218 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.10421 0.22508 1.32806 -0.735094 0.750363 -0.296475 + 2.29329 1.53726 0.05352 0.735094 -0.750363 0.296475 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.37106794 eV + + ML energy without entropy= -23.37106794 ML energy(sigma->0) = -23.37106794 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11844 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.371068 see above + kinetic energy EKIN = 0.088480 + kin. lattice EKIN_LAT= 0.000000 (temperature 342.26 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.282588 eV + + + +--------------------------------------- Ionic step 987 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15958 4.15837 4.24113 -0.01046 -0.00298 0.00296 + in kB 426.52070 426.39645 434.88303 -1.07246 -0.30589 0.30357 + external pressure = 429.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 5.65 kB + total pressure = 434.91 kB + Total+kin. 433.813 432.763 438.160 -7.827 1.047 -1.745 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.10941 0.21968 1.32946 -0.852883 0.858603 -0.258762 + 2.28860 1.54097 0.05801 0.852883 -0.858603 0.258762 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35673399 eV + + ML energy without entropy= -23.35673399 ML energy(sigma->0) = -23.35673399 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11856 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.356734 see above + kinetic energy EKIN = 0.071995 + kin. lattice EKIN_LAT= 0.000000 (temperature 278.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.284739 eV + + + +--------------------------------------- Ionic step 988 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.14034 4.14220 4.24725 -0.01296 -0.00266 0.00269 + in kB 424.54783 424.73885 435.51059 -1.32864 -0.27275 0.27544 + external pressure = 428.27 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.27 kB + total pressure = 432.54 kB + Total+kin. 429.893 428.834 438.890 -5.982 1.341 -1.952 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.11387 0.21544 1.33033 -0.953165 0.945265 -0.212268 + 2.28458 1.54407 0.06270 0.953165 -0.945265 0.212268 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.34335963 eV + + ML energy without entropy= -23.34335963 ML energy(sigma->0) = -23.34335963 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11868 0 + IONSTEP: cpu time 0.0004: real time 0.0004 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.343360 see above + kinetic energy EKIN = 0.055968 + kin. lattice EKIN_LAT= 0.000000 (temperature 216.49 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.287391 eV + + + +--------------------------------------- Ionic step 989 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.12044 4.12835 4.25236 -0.01534 -0.00229 0.00237 + in kB 422.50723 423.31876 436.03474 -1.57283 -0.23451 0.24319 + external pressure = 427.29 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.41 kB + total pressure = 430.70 kB + Total+kin. 427.074 425.981 439.050 -5.045 0.765 -1.375 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.11813 0.21195 1.33141 -1.045128 1.014291 -0.172407 + 2.28102 1.54648 0.06707 1.045128 -1.014291 0.172407 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33041205 eV + + ML energy without entropy= -23.33041205 ML energy(sigma->0) = -23.33041205 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11880 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.330412 see above + kinetic energy EKIN = 0.041781 + kin. lattice EKIN_LAT= 0.000000 (temperature 161.61 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.288631 eV + + + +--------------------------------------- Ionic step 990 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10183 4.11699 4.25641 -0.01745 -0.00193 0.00206 + in kB 420.59866 422.15321 436.44994 -1.78893 -0.19836 0.21125 + external pressure = 426.40 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.35 kB + total pressure = 428.75 kB + Total+kin. 423.931 423.758 438.563 -4.100 0.494 -0.879 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12179 0.20933 1.33240 -1.123242 1.067886 -0.140319 + 2.27801 1.54847 0.07072 1.123242 -1.067886 0.140319 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31879677 eV + + ML energy without entropy= -23.31879677 ML energy(sigma->0) = -23.31879677 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11892 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.318797 see above + kinetic energy EKIN = 0.028712 + kin. lattice EKIN_LAT= 0.000000 (temperature 111.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290085 eV + + + +--------------------------------------- Ionic step 991 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08784 4.10932 4.25943 -0.01896 -0.00149 0.00162 + in kB 419.16477 421.36688 436.75869 -1.94426 -0.15302 0.16638 + external pressure = 425.76 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.66 kB + total pressure = 427.43 kB + Total+kin. 420.794 422.117 439.373 -3.008 0.082 -0.720 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12427 0.20731 1.33357 -1.177808 1.102626 -0.105882 + 2.27581 1.54945 0.07475 1.177808 -1.102626 0.105882 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31050582 eV + + ML energy without entropy= -23.31050582 ML energy(sigma->0) = -23.31050582 + + MLFF: cpu time 0.0031: real time 0.0033 + WAVPRE: cpu time 0.0002: real time 0.0003 + FEWALD: cpu time 0.0001: real time 0.0001 + ORTHCH: cpu time 0.0002: real time 0.0002 + LOOP+: cpu time 0.0041: real time 0.0044 + + +--------------------------------------- Iteration 991( 1) --------------------------------------- + + + POTLOK: cpu time 0.0011: real time 0.0012 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDAV: cpu time 0.0029: real time 0.0029 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0058: real time 0.0060 + + eigenvalue-minimisations : 30 + total energy-change (2. order) : 0.1140406E+00 (-0.1873857E+02) + number of electron 15.9999988 magnetization + augmentation part 8.4638781 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 176.93126656 + Ewald energy TEWEN = -1339.28646897 + -Hartree energ DENC = -152.01013746 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 9.65050619 + PAW double counting = 2752.87720655 -2771.39076806 + entropy T*S EENTRO = 0.02505265 + eigenvalues EBANDS = 111.41635586 + atomic energy EATOM = 1188.58965621 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.19733047 eV + + energy without entropy = -23.22238312 energy(sigma->0) = -23.20568135 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 991( 2) --------------------------------------- + + + EDDAV: cpu time 0.0034: real time 0.0036 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0036: real time 0.0038 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.1122015E+00 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0.0112: real time 0.0112 + RANDOM_SEED = 688344966 11904 0 + IONSTEP: cpu time 0.0002: real time 0.0002 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.311636 see above + kinetic energy EKIN = 0.019718 + kin. lattice EKIN_LAT= 0.000000 (temperature 76.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.291917 eV + + maximum distance moved by ions : 0.17E-02 + + + +--------------------------------------- Ionic step 992 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08027 4.10615 4.26107 -0.01971 -0.00106 0.00117 + in kB 418.38836 421.04237 436.92729 -2.02064 -0.10841 0.11957 + external pressure = 425.45 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.13 kB + total pressure = 426.59 kB + Total+kin. 418.830 421.245 439.687 -2.276 -0.304 -0.189 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12567 0.20615 1.33502 -1.205888 1.117028 -0.074457 + 2.27480 1.54954 0.07881 1.205888 -1.117028 0.074457 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30647737 eV + + ML energy without entropy= -23.30647737 ML energy(sigma->0) = -23.30647737 + + MLFF: cpu time 0.0286: real time 0.0293 + LOOP+: cpu time 0.1071: real time 0.1141 + RANDOM_SEED = 688344966 11916 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.306477 see above + kinetic energy EKIN = 0.015244 + kin. lattice EKIN_LAT= 0.000000 (temperature 58.97 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.291233 eV + + + +--------------------------------------- Ionic step 993 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.07820 4.10661 4.26166 -0.01981 -0.00057 0.00064 + in kB 418.17581 421.08897 436.98834 -2.03134 -0.05867 0.06530 + external pressure = 425.42 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.02 kB + total pressure = 426.44 kB + Total+kin. 418.277 421.155 439.875 -2.096 -0.467 0.350 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12647 0.20573 1.33638 -1.213031 1.115754 -0.040403 + 2.27500 1.54902 0.08301 1.213031 -1.115754 0.040403 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30602056 eV + + ML energy without entropy= -23.30602056 ML energy(sigma->0) = -23.30602056 + + MLFF: cpu time 0.0032: real time 0.0034 + LOOP+: cpu time 0.0037: real time 0.0040 + RANDOM_SEED = 688344966 11928 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.306021 see above + kinetic energy EKIN = 0.014489 + kin. lattice EKIN_LAT= 0.000000 (temperature 56.05 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.291532 eV + + + +--------------------------------------- Ionic step 994 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08181 4.11066 4.26113 -0.01926 -0.00012 0.00013 + in kB 418.54590 421.50421 436.93363 -1.97537 -0.01182 0.01322 + external pressure = 425.66 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.04 kB + total pressure = 426.70 kB + Total+kin. 418.841 421.673 439.576 -2.153 -0.458 0.880 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12665 0.20626 1.33770 -1.199016 1.098820 -0.008249 + 2.27640 1.54809 0.08701 1.199016 -1.098820 0.008249 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.30916776 eV + + ML energy without entropy= -23.30916776 ML energy(sigma->0) = -23.30916776 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11940 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.309168 see above + kinetic energy EKIN = 0.017453 + kin. lattice EKIN_LAT= 0.000000 (temperature 67.51 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.291714 eV + + + +--------------------------------------- Ionic step 995 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.08929 4.11915 4.25957 -0.01812 0.00032 -0.00036 + in kB 419.31304 422.37496 436.77363 -1.85831 0.03312 -0.03736 + external pressure = 426.15 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.41 kB + total pressure = 427.57 kB + Total+kin. 419.921 423.142 439.632 -2.525 -0.905 0.998 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12600 0.20744 1.33917 -1.169385 1.062437 0.023778 + 2.27831 1.54615 0.09115 1.169385 -1.062437 -0.023778 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.31556012 eV + + ML energy without entropy= -23.31556012 ML energy(sigma->0) = -23.31556012 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11952 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.315560 see above + kinetic energy EKIN = 0.023043 + kin. lattice EKIN_LAT= 0.000000 (temperature 89.13 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.292517 eV + + + +--------------------------------------- Ionic step 996 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.10066 4.13166 4.25705 -0.01641 0.00065 -0.00075 + in kB 420.47878 423.65729 436.51499 -1.68308 0.06682 -0.07647 + external pressure = 426.88 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 1.81 kB + total pressure = 428.70 kB + Total+kin. 421.799 425.535 438.758 -3.257 -1.250 1.049 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12461 0.20914 1.34059 -1.122670 1.005987 0.050286 + 2.28095 1.54303 0.09477 1.122670 -1.005987 -0.050286 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.32508838 eV + + ML energy without entropy= -23.32508838 ML energy(sigma->0) = -23.32508838 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 11964 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.325088 see above + kinetic energy EKIN = 0.030203 + kin. lattice EKIN_LAT= 0.000000 (temperature 116.83 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.294885 eV + + + +--------------------------------------- Ionic step 997 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.11499 4.14641 4.25385 -0.01433 0.00089 -0.00103 + in kB 421.94846 425.17044 436.18658 -1.46951 0.09088 -0.10584 + external pressure = 427.77 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 2.37 kB + total pressure = 430.14 kB + Total+kin. 424.396 428.094 437.935 -4.107 -1.211 1.352 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12303 0.21154 1.34188 -1.060580 0.933975 0.072977 + 2.28469 1.53929 0.09795 1.060580 -0.933975 -0.072977 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.33673367 eV + + ML energy without entropy= -23.33673367 ML energy(sigma->0) = -23.33673367 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11976 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.336734 see above + kinetic energy EKIN = 0.042395 + kin. lattice EKIN_LAT= 0.000000 (temperature 163.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.294339 eV + + + +--------------------------------------- Ionic step 998 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.13292 4.16337 4.24988 -0.01183 0.00103 -0.00122 + in kB 423.78726 426.90926 435.78040 -1.21353 0.10561 -0.12553 + external pressure = 428.83 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 3.50 kB + total pressure = 432.33 kB + Total+kin. 428.080 431.531 437.371 -5.576 -1.235 1.599 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.12079 0.21483 1.34322 -0.976913 0.841909 0.092957 + 2.28958 1.53479 0.10094 0.976913 -0.841909 -0.092957 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.35078584 eV + + ML energy without entropy= -23.35078584 ML energy(sigma->0) = -23.35078584 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + RANDOM_SEED = 688344966 11988 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.350786 see above + kinetic energy EKIN = 0.060334 + kin. lattice EKIN_LAT= 0.000000 (temperature 233.38 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.290452 eV + + + +--------------------------------------- Ionic step 999 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.15278 4.18173 4.24542 -0.00909 0.00106 -0.00130 + in kB 425.82352 428.79187 435.32260 -0.93209 0.10886 -0.13374 + external pressure = 429.98 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.83 kB + total pressure = 434.81 kB + Total+kin. 432.181 435.803 436.444 -7.457 -1.187 1.574 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.11796 0.21905 1.34437 -0.873732 0.727352 0.109466 + 2.29549 1.52936 0.10344 0.873732 -0.727352 -0.109466 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.36629853 eV + + ML energy without entropy= -23.36629853 ML energy(sigma->0) = -23.36629853 + + MLFF: cpu time 0.0031: real time 0.0033 + LOOP+: cpu time 0.0036: real time 0.0037 + RANDOM_SEED = 688344966 12000 0 + IONSTEP: cpu time 0.0005: real time 0.0005 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.366299 see above + kinetic energy EKIN = 0.080398 + kin. lattice EKIN_LAT= 0.000000 (temperature 310.99 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.285901 eV + + + +--------------------------------------- Ionic step 1000 ------------------------------------------- + + + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 4.17435 4.19809 4.24103 -0.00639 0.00094 -0.00119 + in kB 428.03521 430.46924 434.87232 -0.65512 0.09668 -0.12185 + external pressure = 431.13 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.24 kB + total pressure = 437.36 kB + Total+kin. 437.612 438.727 435.744 -9.389 -0.656 1.197 + volume of cell : 15.62 + direct lattice vectors reciprocal lattice vectors + 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 0.000000000 + 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 0.000000000 + 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.400000000 + + length of vectors + 2.500000000 2.500000000 2.500000000 0.400000000 0.400000000 0.400000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 1.11441 0.22355 1.34581 -0.745638 0.602544 0.115713 + 2.30269 1.52341 0.10538 0.745638 -0.602544 -0.115713 + ----------------------------------------------------------------------------------- + total drift: -0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -23.38190361 eV + + ML energy without entropy= -23.38190361 ML energy(sigma->0) = -23.38190361 + + MLFF: cpu time 0.0031: real time 0.0032 + LOOP+: cpu time 0.0035: real time 0.0037 + MLFFLR: cpu time 0.1507: real time 0.1520 + RANDOM_SEED = 688344966 12012 0 + IONSTEP: cpu time 0.0000: real time 0.0000 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.381904 see above + kinetic energy EKIN = 0.101773 + kin. lattice EKIN_LAT= 0.000000 (temperature 393.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.280130 eV + + + mean value of Nose-termostat : 1.000 mean value of : 518.261 + mean temperature /<1/S> : 518.261 + + MLFF: cpu time 0.0055: real time 0.0072 + LOOP+: cpu time 0.1563: real time 0.1592 + + total amount of memory used by VASP MPI-rank0 30153. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 6. kBytes + fftplans : 58. kBytes + grid : 72. kBytes + one-center: 15. kBytes + wavefun : 2. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 9.854 + User time (sec): 8.954 + System time (sec): 0.900 + Elapsed time (sec): 11.334 + + Maximum memory 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