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

[Anup Shakya]

Dear All,

         I have been trying to perform calculations for PrBi by keeping the
Pr 4f electrons in core. For this, I have modified the case.inc by
increasing the number of orbitals from 14 to 15 i.e, adding one line 4, 3,
3 to keep the three Pr 4f electrons in the core. I also added a shift of
0.7 in the case.inc file. After that in case.in1 file I kept the Pr 4f
electrons at a low energy of -2.00 with no search and then decreased the
number of electron from 28 to 25 in case.in2 file. I have then performed
GGA as well as GGA+SOC (spin orbit coupling) calculations. There are
already some report for DFT calculations of PrBi using VASP where they have
also performed the calculations by keeping the Pr 4f electrons in the core.
The calculations performed by me are in very good agreement with the paper [PRB
99, 245131, 2019] and also *Commun Phys* 1, 71 (2018) except that there is
a shift of the Fermi level in my calculations by around ~ 1eV. (I could not
attach the figures in this email but if any more information is needed
please let me know).  Could anyone please explain the reason behind the
mismatch in the Fermi level in the calculations performed by me and the
reported results.  Is there any way to overcome this problem? I do not want
to perform LDA+U or GGA+U calculations as I have already done it and it
does not match with the ARPES data.  I would be grateful if anyone could
provide some suggestions.
Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
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