[Wien] Diference in EFG values

[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/m2)

Co1             13.22

Co2             13.20

Ba              -15.02

Ge               7.49

O1               9.32

O2               9.93

O3               9.42

                  V_zz (V/m2)

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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