[Wien] wien2wannier for non-spinpolarized SOC cases

Zhu, Jianxin jxzhu at lanl.gov
Fri Oct 24 17:56:20 CEST 2014


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



On 10/24/14 7:00 AM, "Elias Assmann" <elias.assmann at gmail.com> wrote:

>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
>copy the Œeig¹ 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-downloa
>d/wien2wannier/> 
>
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