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145 Open 1,861 Closed
145 Open 1,861 Closed
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Issues list

DFT-D3 error: from #4255 Bugs Bugs that only solvable with sufficient knowledge of DFT
#5486 opened Nov 14, 2024 by dyzheng
16 tasks
@kirk0830
1
The Abacus terminated unexpectedly during the SOC self-consistent calculation. Bugs Bugs that only solvable with sufficient knowledge of DFT
#5483 opened Nov 14, 2024 by jingan-181
16 tasks
@WHUweiqingzhou
Need subspace diagonalization with parallel Diago Issues related to diagonalizaiton methods
#5480 opened Nov 14, 2024 by pxlxingliang
14 tasks
@pxlxingliang
Request: Charge backup in the middle of SCF for hard SCF process Input&Output Suitable for coders without knowing too many DFT details
#5479 opened Nov 13, 2024 by QuantumMisaka
14 tasks
1
Feature: delete the support for ntype in INPUT The Absolute Zero Reduce the "entropy" of the code to 0
#5478 opened Nov 13, 2024 by WHUweiqingzhou
14 tasks
@WHUweiqingzhou
Code: Increase target code coverage ratio up to 80% before v3.9.0 Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#5470 opened Nov 13, 2024 by WHUweiqingzhou
8 tasks
@jinzx10
out_mat_hs label does not supported in nscf calculations. Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#5466 opened Nov 12, 2024 by ErjieWu
16 tasks
@YuLiu98
Bug: ABACUS LCAO memory cost increases during SCF iteration and causes OOM Bugs Bugs that only solvable with sufficient knowledge of DFT
#5465 opened Nov 12, 2024 by kirk0830
16 tasks
1
S matrix should not cost memory when using Norm-conserving Pseudopotentials(NCPP) Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#5463 opened Nov 12, 2024 by Qianruipku
14 tasks
Discussion: What's the Suitable Framework for HSolver Module in LCAO Iterative Solver Questions Raise your quesiton! We will answer it.
#5461 opened Nov 12, 2024 by Cstandardlib
1 of 10 tasks
Return value is 0 after calculation error Questions Raise your quesiton! We will answer it.
#5459 opened Nov 12, 2024 by Angel-Jia
16 tasks
@pxlxingliang
Rewrite test for HSolver The Absolute Zero Reduce the "entropy" of the code to 0
#5442 opened Nov 8, 2024 by Cstandardlib
9 tasks
1
the relax calculation cannot manage the memory very well GeometryRelaxation Issues related to geometry relaxation
#5441 opened Nov 8, 2024 by gradencapaldi
6 of 16 tasks
Questions about the use of DeePKS DeePKS Issues related to the DeePKS
#5434 opened Nov 7, 2024 by yycx1111
1 of 10 tasks
7
BUG: spin-polarized CG cell-relax blast for Fe3C bulk Bugs Bugs that only solvable with sufficient knowledge of DFT GeometryRelaxation Issues related to geometry relaxation
#5433 opened Nov 7, 2024 by QuantumMisaka
16 tasks
Feature: get_pchg and get_wf do not currently support nspin=4 Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#5430 opened Nov 7, 2024 by AsTonyshment
14 tasks
@AsTonyshment
building error with libxc 7 Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#5417 opened Nov 6, 2024 by caic99
16 tasks
1
Feature: Rename DAV_subspace as DAV and update the corresponding default parameters Refactor Refactor ABACUS codes
#5408 opened Nov 5, 2024 by WHUweiqingzhou
14 tasks
@haozhihan
3
Feature: Should we change the default choice of ks_solver from CG to DAV Questions Raise your quesiton! We will answer it.
#5407 opened Nov 5, 2024 by WHUweiqingzhou
14 tasks
1
XC energy is not zero when dft_functional=hf and nspin=2 Bugs Bugs that only solvable with sufficient knowledge of DFT
#5404 opened Nov 4, 2024 by maki49
Bug: wrong calculation results of Van der Waals dispersion correction for single atom system Bugs Bugs that only solvable with sufficient knowledge of DFT
#5401 opened Nov 4, 2024 by kirk0830
16 tasks
1
Bad termination when setting out_mat_hs=true/True. Questions Raise your quesiton! We will answer it.
#5389 opened Nov 1, 2024 by ErjieWu
16 tasks
1
@kirk0830
6
Bug: Charge read-in have bad result in mGGA SCF Bugs Bugs that only solvable with sufficient knowledge of DFT Questions Raise your quesiton! We will answer it.
#5383 opened Oct 31, 2024 by QuantumMisaka
16 tasks
@kirk0830
2
Numerical instability of Davidson iterative eigensolver in solving LR-TDDFT excited states Diago Issues related to diagonalizaiton methods
#5376 opened Oct 31, 2024 by maki49
1
@maki49 @Cstandardlib @haozhihan
13
Docs needed for data layout Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#5370 opened Oct 29, 2024 by Cstandardlib
1 of 9 tasks
@Cstandardlib
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