[Wien] Diference in EFG values

[Muhammad Sajjad]

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 <
stefaan.cottenier at ugent.be> 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
>
>
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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