Dear Prof. Yates,
Thank you very much for your suggestion. I have solved the problem by
changing the Wannier-90 kmesh to 12x12x12, initially it was 12x12x10.
Actually, BaFe2As2 has two structures tetragonal (I4/mmm) and
orthorhombic (Fmmm) at different temperatures [PRB 78, 020503
Dear Soumyadeep,
We’d need to see your win file in order to reproduce this.
Usually this is caused by an inaccurate cell file. So I think you should check
that your cell is correct before taking this further.
Converting it to abc notion gives me:
a = 7.047207 alpha =
