[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.
Regards,

Soham.



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