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 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

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