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.
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.
The v2.0 orbitals are constructed using the algorithm described in the paper [LIN, P.; REN, X.; HE, L. Strategy for Constructing Compact Numerical Atomic Orbital Basis Sets by Incorporating the Gradients of Reference Wavefunctions. Physical Review B, 2021, 103(23)], combined with the SIAB program in this repository.
In addition，the SIAB_INPUT files are saved in the info/10 folder of the TZDP orbitals and are shared with the DZP and SZ orbitals.
Note: The orbitals in the Dojo-NC-SR_La-Series directory have not been fully tested due to the lack of a suitable La-Series crystal structure.