You wrote in an earlier email, that you put 3 4f electrons in the core
and correspondingly reduced the number of valence electrons by 3.
This would correspond to a Pr2+ state, which is not ver common. Although
I've not studied that much these compounds, I'd put only 2 4f electrons
into the core and increase NE(val) by one. This way EF will probably be
at the desired place.
(Therefore: first do a DFT+U calculation with a fairly small U. It will
tell you, how many 4f electrons want to stay with Pr and then you can
still put them into the core.)
On 1/30/20 7:57 PM, Anup Shakya wrote:
Dear Prof. Blaha,
I have plotted both the band structure and the DOS in Rydberg and they
match very nicely with each other. Regarding the comparison with the
reported DOS and band structure one needs to give some shift to the
Fermi level so that it matches the reported results. Is it because of
the different potentials between VASP and Wien2K or there is some other
problem? Please suggest me if I am doing something wrong.
Dear Prof. Marks,
Thank you for the suggestion. I will go through the paper. Right now I
am just trying to reproduce the results for PrBi using Wien2K for a
calculation which is reported by VASP. I don't know why there is
difference in the Fermi level for the calculations performed using
Wien2K and VASP.
Sincerely,
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
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