Right I forgot to mention about XC potentials. Identical Potentials were used. I already read the document related to computing EFG by WIEN2K. How to isolate the EFG contribution of Co-3p?
On Tue, Sep 15, 2015 at 2:55 PM, Stefaan Cottenier < [email protected]> wrote: > According to my understanding, core-state with tag F are valence states. >> AM I right? If yes then why it is taking 3P states as valence states? >> The valence electrons for Co are 3d7, 4s2. >> > > You use the words 'valence electrons' in the traditional 'chemical' way as > states outside the noble gas core. In the context of the DFT, the term > 'valence electrons' refers to all states that are not forced to behave as > in a free atom (i.e. they allow to feel the presence of the surrounding > crystal). > > You cannot avoid to use Co-3p as valence states with wien2k, the numerics > would break down if you didn't. > > Your output shows that wien2k has Co-3s and Co-3p as valence states, > whereas vasp considers these as core states (i.e. they will not contribute > to the EFG in vasp). Co-3s will never contribute to the EFG (spherical), > whereas Co-3p could (albeit not very likely). > > First consider the suggestion by Peter Blaha: make sure you have identical > XC-functionals in both codes, and inspect whether all magnetic moments and > the DOS and band structure pictures agree for both codes. > > If that is all right, then use the procedure to which I refered in my > previous post to isolate the EFG contribution of Co-3p. If that is nearly > zero, I don't know what is going on. If it would be equal to the > vasp-wien2k difference, then you have found the origin of your problem. > > Stefaan > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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