I have some questions regarding the sign of the calculated EFG tensor.
I made calculations on BaFe2Se2O and FeNb3S6 systems.
The experimentally found Vzz are both positive while my calculations result in negative values.
I have checked with VASP, which gives the correct sign and similar absolute values.
Can anyone please check if everything was correctly coded?
Best,
Zhiwei
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Dear elk developers and users,
I have some questions regarding the sign of the calculated EFG tensor.
I made calculations on BaFe2Se2O and FeNb3S6 systems.
The experimentally found Vzz are both positive while my calculations result in negative values.
I have checked with VASP, which gives the correct sign and similar absolute values.
Can anyone please check if everything was correctly coded?
Best,
Zhiwei