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

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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