[Wien] contradictory band gap in case.scf and band.agr

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sat Sep 10 05:44:43 CEST 2022


Dear Users

Greetings,

I am trying to compute the band structure of some ABX3 perovskites systems
with Wien2k_19.2 compiled with intel compilers.
When I grep the band gap from case.scf, I am getting some values (~0.7eV)
while when I plot the band structure, the VBM is significantly crossing the
Fermi level and the gap between CBM and VBM is much lesser than the one I
grepped from case.scf file.
In some case, VBM and VBM are overlapping while case.scf file is showing a
clear band gap.

I have updated Fermi energy in case.insp files.

I never faced such an issue in the past.

I am wondering if you would like to help me out.

Regards
Bhamu
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