[Wien] wien2wannier for non-spinpolarized SOC cases

Discussion:

Elias Assmann

2014-10-24 13:00:28 UTC

Dear wien2wannier users,

There is a minor problem in the ‘wannier90’ script for cases with
spin-orbit coupling but without spin polarization. It looks for ‘eigup’
and ‘eigdn’ files which do not exist. The easiest solution is simply to
copy the ‘eig’ file:

$ x w2w -so -up && x w2w -so -dn
$ cp CASE.eig CASE.eigup
$ cp CASE.eig CASE.eigdn
$ x wannier90 -so

--
Elias Assmann (TU Wien)

Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves

<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/>

Zhu, Jianxin

2014-10-24 15:56:20 UTC

Permalink

Hi Elias,

In the earlier versions, I did

$x w2w -so
$cp CASE.eig CASE.eigup
$cp CASE.eig CASE.eigdn

Will it work still?

Jianxin

Post by Elias Assmann
Dear wien2wannier users,
There is a minor problem in the Œwannier90¹ script for cases with
spin-orbit coupling but without spin polarization. It looks for Œeigup¹
and Œeigdn¹ files which do not exist. The easiest solution is simply to
$ x w2w -so -up && x w2w -so -dn
$ cp CASE.eig CASE.eigup
$ cp CASE.eig CASE.eigdn
$ x wannier90 -so
--
Elias Assmann (TU Wien)
Wien2Wannier: maximally localized Wannier functions
from linearized augmented plane waves
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-downloa
d/wien2wannier/>
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Elias Assmann

2014-10-25 17:12:13 UTC

Permalink

Post by Zhu, Jianxin
Hi Elias,
In the earlier versions, I did
$x w2w -so
$cp CASE.eig CASE.eigup
$cp CASE.eig CASE.eigdn
Will it work still?

For w2w, -so only makes sense together with -up or -dn.

Post by Zhu, Jianxin
Jianxin

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