[Wien] x w2w error in WIEN2k.14

[Yue-Wen Fang]

Hi, Elias, I read the user guide again and found that the instructions of "
*w2waddsp*" said that case.mmn and case.amn files must contain the overlaps
from two spin channels. In my case of 4-atom CoO, I didn't include *spin
orbit coupling*, thus in my previous calculations I just used x wannier90
instead of *x wannier90-so* which can call w2waddsp. Is it possible to give
rise to the errors in my last two emails?

Bests
Fnag

2015-10-30 19:04 GMT+08:00 Yue-Wen Fang <yuewen.fang at gmail.com>:

> Dear Elias,
>
> Thanks for your reminding me of the errors. Yes, I meant that the
> case.psinkup, case.psinkdn, case.psiagraup and case.psiagradn file were
> empty, but it was found that case.outputwplotup and case.outputwplotdn
> files were not empty.
>
> Actually the error files were also empty. After the execution of the two
> commands, it showed that
>
> + x wplot -wf 2 -up -p
>  written on 30Oct2015 at 01:34:44
> NON-ORTHOGONAL AXES
> 0.081u 0.041s 0:00.21 57.1%     0+0k 0+0io 3pf+0w
> + x wplot -wf 2 -dn -p
>  written on 30Oct2015 at 02:29:18
> NON-ORTHOGONAL AXES
> 0.089u 0.034s 0:00.19 57.8%     0+0k 0+0io 2pf+0w
>
> In the *:log* file, it was
>
> Fri Oct 30 19:29:23 CST 2015> (x) wplot -wf 2 -up -p
> Fri Oct 30 19:29:23 CST 2015> (x) wplot -wf 2 -dn -p
>
> But this tool can work for non-spin polarized calcualtions, e.g. GaAs.
>
> Bests
> Fang
>
> 2015-10-30 17:00 GMT+08:00 Elias Assmann <elias.assmann at gmail.com>:
>
>> -----BEGIN PGP SIGNED MESSAGE-----
>> Hash: SHA1
>>
>> On 10/30/2015 03:40 AM, Yue-Wen Fang wrote:
>> > Step 1. write_inwplot
>> >
>> > Step 2.  x wplot -wf 1 -up
>> >
>> > Step 3. x wplot -wf 1 -dn
>> >
>> > According to the User guide, these three commands should  create
>> > case*.psink and case*.psiarg " files, but I found there was no
>> > data within these files. Could you show me how to export WF for
>> > spin-polarized cases?
>>
>> Do you mean the files existed but were empty?  Then there must have
>> been some error, and you need to include error messages.
>>
>>         Elias
>>
>>
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>
>
>
> --
>
> ------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD candidate
> East China Normal University  <http://english.ecnu.edu.cn/>
>
>
>
>


-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University  <http://english.ecnu.edu.cn/>
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