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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