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 (top of page 9)
for the procedure to follow in wien2k.

No warranty, just a guess...


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

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

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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

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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
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