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

[Peter Blaha]

Does the DOS match (without shift ?)

Did you put the correct EF into case.insp (from the calculations 
with/without SO) ?

Did you run    x spaghetti -so ??

On 1/30/20 8:28 AM, Anup Shakya wrote:
> 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
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------