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

[Peter Blaha]

Of course there is a DOS in the papers you quoted. And they show where 
EF is.

Plot both, the band structure and the DOS in Ry and put them next to 
each other.

There must be some mistake, but I don't know where  ....

On 1/30/20 12:36 PM, Anup Shakya wrote:
> 
> 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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-- 

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