[Wannier] spin information of Wannier functions

[Shu-Ting Pi]

Hello,

"And first half of the Wannier functions are spin up while second half are
spin down."
I'm pretty sure it is a wrong statement ! I did a lot test and I don't
think it works.

In some cases, spin up and down can be identified by time-reversal symmetry
in SOC calculation.
However, even if it works, they are usually arranged as "odd for up, even
for down".

Actually, in most cases, you cannot extract any information about spin
without .spn file.

Best,
Shu-Ting

On Thu, Mar 23, 2017 at 6:04 PM, Chong Wang <ch-wang at outlook.com> wrote:

> Hi,
>
>
> I am told that in the presence of spin-orbit coupling, the Wannier
> functions generated by Wannier90 package are eigenstates of s_z (spin
> operator in the z direction), even without a .spn input file. And first
> half of the Wannier functions are spin up while second half are spin down.
>
>
> As far as I am concerned, Wannier90 package does not know anything about
> spin if .spn files are not present. Then why Wannier functions should end
> up to be eigenstates of s_z?
>
>
> Chong Wang
>
> Institute of Advanced Study, Tsinghua University
>
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> Wannier at quantum-espresso.org
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>
>
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