[Wien] Whether XANES can be simulated using Hybrid DFT

[Peter Blaha]

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 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 
> -newklist
> 2x2x2 i.e. 8 in irreducible brillouin zone. Now my queries are,
> (1) should I calculate XANES in the present folder which contains 
> -newklist (as we know with -newklist at 1 iteration the energy will be 
> wrong while DOS will be correct)
> (2) If yes what should be the steps for running XANES from a converged 
> solution?
> 
> Looking forward to listen from you,
> 
> with regards,
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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