[Wannier] About use of local axis

Shishir Pandey shishir.kr.pandey at gmail.com
Wed Apr 6 15:36:56 CEST 2022


Dear Wannier90 developers,
The system I am working on has two kinds of transition metal-anion
octahedra (TM and anion are the same). These two octahedra differ by
rotation. Now, if I am specifying the two different local axis (along the
TM-anion bonds which are almost orthonormal) for these two octahera, I am
not able to wannierize the ab-initio band structure with spin-orbit
coupling on. Without the local axis, I am able to get a good
wannierization.

I am using VASP-5.4.4 and wannier1.2 versions.
Can you please tell me where it is going wrong?

Thanking you in adavnce.

Sincerely,
Shishir
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