Re: [Wien] Whether XANES can be simulated using Hybrid DFT

XANES needs a correct case.qtl file (with -hf ) Otherwise, it does not care which DFT approximation is used. Am 26.02.2023 um 16:39 schrieb shamik chakrabarti: Dear Wien2k users,                                 I have obtained a converge solution using HF with alpha=0.05. The simulated

[Wien] Whether XANES can be simulated using Hybrid DFT

Dear Wien2k users, I have obtained a converge solution using HF with alpha=0.05. The simulated voltage matches well with experiment.. I achieved the energy value with 1k point as the atoms/cell is 56. However, to simulate DOS I have run one more iteration with