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.
scoafmscf.struct
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