[Wien] x w2w error in WIEN2k.14

[Yue-Wen Fang]

*Dear Elias,*

*Thank you for your reply.*

*After catting the file "subdir.werr", I found that "Error: Found keyword
mp_grid more than once in input file**".  Hence, I removed all the files
the subdir folder, then performed the calculations again, in this way, the
error was fixed because the subdir.wout has contained the **position and
spread of the WF and convergence criteria has been satisfied after several
iterations.*

*Bests*
*Fang*

2015-10-27 17:36 GMT+08:00 Elias Assmann <elias.assmann at gmail.com>:

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> On 10/27/2015 10:31 AM, Yue-Wen Fang wrote:
> > BTW, the band structure (subdir.spaghetti_ene) was written.
>
> This is from Wien2k's ‘spaghetti’ rather than Wannier90.
>
> > $  ~/fang/v1/subdir 17:46:20 >x wannier90 wannier90 error: examine
> > the output/error file for details 0.009u 0.007s 0:00.05 0.0%
> > 0+0k 0+0io 3pf+0w
> >
> > *At the end of the file "subdir.wout", it said that *
>
> This seems okay, but you say nothing about the /error/ file.  Is there
> a ‘subdir.werr’, and what does it contain?
>
> > *Then, "vi subdir.nnkp" was used to check the contents of nnkp
> > file. This file contained many k-points. But the official guide
> > said that position and spread of the WF’s should be written in
> > subdir.wout, in my case, this part of data was missing. Have you
> > ever encountered this problem?*
>
> ‘nnkp’ is an auxiliary file generated by ‘wannier90.x -pp’, see
> Wannier 90 UG.
>
>
>         Elias
>
>
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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University  <http://english.ecnu.edu.cn/>
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