deepmodeling
LDA orbitals and pseudopotential requirements (availabel LDA pseudopotentials)
Background
ABACUS is a general-purpose software that supports various types of pseudopotentials. However, at present, it still lacks complete LDA pseudopotentials and orbitals. In a magnetic system, considering the calculation accuracy, people usually compare which one is more appropriate between LDA and PBE. It is hoped that ABACUS can add LDA pseudopotentials and orbitals to the official database.
Describe the solution you'd like
Add standard LDA pseudopotentials and orbitals to the official database.
This would be a systematic task, here I upload two groups of LDA pseudopotentials I collected: PZ: NCPP-SG15-PZLDA.zip PW: NCPP-FHI-PWLDA.zip Then I will do the efficiency tests on those pseudopotentials.
@Shen-Zhen-Xiong I cannot understand the necessity of LDA pseudopotentials & orbitals. in quantum chemistry calculation, the pseudopotentials and orbitals are fixed after generated (often refer to HF result) and have no dependency with the specific functional. I know that sometimes LDA fits the experimental results better than PBE in some materials, but we do use PBE pseudopotentials & orbitals for meta-GGA and HSE06 calculation, so why LDA PP&ORB necessary for LDA calculation ?
