Whether VASP+Wannier90 1.2.0 works fine if SOC presents

[ggurung]

Developers,
I am new to wannierTools. I found that the wannier90 1.2.0 interface with the VASP (currently according to VASPwiki) do not allow Spin orbit coupling. But I found papers using the wannierTools and VASP with SOC turn on.

Can I use wannier90 1.2 with VASP without SOC for wannierTools such that SOC effect is included by wannierTools? If not, how can I be able to do with SOC turn on in the VASP to generate required hamiltonian files for wannierTools?

Thank you,
ggurung

• This topic was modified 6 years, 3 months ago by Brook.

[Brook]

If you only need the tight-binding parameters wannier90_hr.dat, then VASP+wannier90 v 1.2 works fine even with spin-orbit coupling (SOC). The one you can’t get is that the exact spin-texture calculation within the framework of Wannier functions under VASP+wannier90 interface since they didn’t implement it yet.

Note: Please set ISYM=-1 in the INCAR in order to switch off the symmetry if you have SOC, because they is a bug (at least before v5.4.4) about rotating the calculated wave function at a k point to the one that related by symmetry operation.

At present, we don’t provide add SOC module in the WannierTools, but we will consider to add it in future.

 

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