The file structure under the Orbitals directory is as follows:
.
|-- Ag_TZDP
|-- Ag_gga_10au_100Ry_6s3p3d2f.orb
|-- Ag_gga_7au_100Ry_6s3p3d2f.orb
|-- Ag_gga_8au_100Ry_6s3p3d2f.orb
|-- Ag_gga_9au_100Ry_6s3p3d2f.orb
`-- info
|-- 10
| |-- INPUT
| |-- ORBITAL_RESULTS.txt
| `-- SIAB_INPUT
|-- 9
...
|-- Ag_DZP
...
Among them, The *.orb files are the orbital files required for ABACUS calculations, the *INPUT files under the info directory are the input files, and the numerical orbitals expressed using linear combination coefficients are found in ORBITAL_RESULTS.txt.
The files such as 'Orbitals_TZDP_E100_StandardRcut.json' include the suggested standard Rcut for each element.
The DeltaDFT_PW-LCAO* files contain the computed differences in the single crystal state equation between the PW and LCAO methods using the DeltaDFT approach, which can serve as an important reference for selecting parameters such as pseudopotentials or orbital radii.
