[Wien] Mismatch in the Fermi level between Wien2K open core calculations and VASP

[Anup Shakya]

Dear Prof. Blaha,

The DOS for this material has not been reported so I could not compare it.
In both cases without SOC and with SOC the DOS and band structures
calculated in Wien2K by me match with each other. I have taken the correct
Fermi energy from case.scf file and for SOC I have performed all the steps
including x spaghetti -so. The band structure obtained by me is in very
good agreement with the reported paper as discussed before. The only
problem with the results obtained by me is that there is a shift in the
Fermi level by around 1 eV compared to the reported one. Is it because of
the open core approximation or I am making some mistake? Please let me know
if you need any more information. Looking forward to hearing from you.

Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
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