[Wien] Diference in EFG values

[Peter Blaha]

And of course, make sure that the same DFT functionals are used (not 
comparing DFT+U and DFT alone. This could explain the differences on Co.

PS: In addition, I'd make sure that the basic "electronic structure" is 
identical (magnetic moments, DOS, bands, ...)

On 09/14/2015 04:07 PM, Stefaan Cottenier wrote:
>
> First guess (assuming everything is numerically converged): do you
> consider the same electrons as valence electrons both in vasp and wien2k
> ? It could happen that a 'semicore' state is taken as valence in wien2k
> and core in vasp. As long as the EFG contribution of these states are
> small, wien2k and vasp will show no differences. But if you hit a
> crystal structure where these states have a larger EFG contribution,
> then the differences will show up.
>
> You can find out whether or not this is the case by (1) explicitly
> taking the same core/valence assignment in both codes, or (2) examining
> the contribution to the EFG of all different oribitals (or regions of
> the DOS). See http://www.wien2k.at/reg_user/faq/efg2.pdf (top of page 9)
> for the procedure to follow in wien2k.
>
> No warranty, just a guess...
>
> Stefaan
>
>
> Op 14/09/2015 om 15:53 schreef Muhammad Sajjad:
>> Dear Users
>>
>> I run some test calculations for EFG values for different compounds
>> (Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in
>> agreement with that of previous values. Then I computed the EFG values
>> with WIEN2K and are in strong agreement with previous as well as VASP
>> values.
>>
>>
>> But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with
>> that of VASP values (no previous study available). Actually for Ge and
>> O they agree *but for Co and Ba WIEN2K computed values are almost
>> double*. Could you please guide me where the problem is? I am drawing
>> a table containing the EFG values and also attaching the structure file.
>>
>> WIEN2K calculated values
>>
>> 	
>>
>> VASP calculated values
>>
>>              V_zz (V/m^2 )
>>
>> Co1             13.22
>>
>> Co2             13.20
>>
>> Ba              -15.02
>>
>> Ge               7.49
>>
>> O1               9.32
>>
>> O2               9.93
>>
>> O3               9.42
>>
>> 	
>>
>>                   V_zz (V/m^2 )
>>
>> Co1                 5.97
>>
>> Co2                 5.97
>>
>> Ba                  -8.55
>>
>> Ge                   7.54
>>
>> O1                   9.73
>>
>> O2                 10.35
>>
>> O3                 9.00
>>
>>
>>
>>
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
>>
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>
> --
> Stefaan Cottenier
> Center for Molecular Modeling (CMM) &
> Department of Materials Science and Engineering (DMSE)
> Ghent University
> Technologiepark 903
> BE-9052 Zwijnaarde
> Belgium
>
> http://molmod.ugent.be
> http://www.ugent.be/ea/dmse/en
> email:stefaan.cottenier at ugent.be
>
> my conference talks on Youtube:http://goo.gl/P2b1Hs
>
>
>
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-- 

                                       P.Blaha
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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/staff/tc_group_e.php
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