[Wien] Whether XANES can be simulated using Hybrid DFT

[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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