[Wannier] Spin-polarized calculation

Ghosh, Soham Subhra ssg09d at my.fsu.edu
Wed Jul 2 21:26:53 CEST 2014

Dear Wannier90 users,

I am facing the following issues.

1. I am trying to form a few-band model of magnetism in a system that has a few bands crossing the Fermi level.  I understand that orbitals are strongly localized only in insulators. Does it make any sense to use Wannier90 in my system?

2. I have the VASP generated DFT groundstate of a spin-polarized system. I want to target a band which is a up-spin band. The  corresponding down-spin band is displaced by about 0.5 eV and I do not want to include that in my calculation.  However, the 'spinors' tag in Wannier90 expects to find twice as many initial projections. Is there a way to form a Wannier orbital out of an orbital with a spin index, and if there is, how do I specify the initial projection for that band, since projections do not carry a spin-index?

3. Could you kindly tell me why Wannier functions should be mostly real when they are well-localized? I failed to find such a constraint in the derivation of MLWFs.

My apologies if these questions have been already discussed. I did not notice them, but if that is the case, I will be thankful if you point me to the right direction.

Thank you for your time.


Soham S. Ghosh
Graduate Student
Department of Physics
Florida State University
ssg09d at my.fsu.edu
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