[Wien] join_vectorfiles and fold2bloch mismatch

[Peter Blaha]

The next wien2k version will support a   -band switch like:
    x joinvec -band

Regards
Peter Blaha

Am 10.09.2021 um 01:51 schrieb Rubel, Oleg:
> Dear Marcus,
> 
> I just locked into ${WIENROOT}/x script. Here is the relevant part:
> 
> case joinvec:
> set exe=joinvec
> set dopara=1 para=para
> cat <<EOF >$def
>    4,'$file.klist',             'old',    'formatted',  0
>    5,'$file.in1$cmplx1',        'old',    'formatted',  0
>   20,'$file.struct',            'old',    'formatted',  0
>   50,'$file.energy$hf$so$updn', 'old',    'formatted',  0
>   51,'$file.energy$hf$so$updn', 'unknown','formatted',  0
>   60,'$file.energy${hf}dum', 'old',    'formatted',  0
>   61,'$file.energy${hf}dum', 'unknown','formatted',  0
> EOF
> 
> It looks like case.klist is the input file (unit 4). It should probably be case.klist_band in your case. You can try to edit joinvec.def file manually (change case.klist to case.klist_band) and then run
> 
> ${WIENROOT}/joinvec joinvec.def
> 
> Best regards
> Oleg
> 
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Marcus Ekholm <marcus.ekholm at liu.se>
> Sent: Thursday, September 9, 2021 08:25
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: [Wien] join_vectorfiles and fold2bloch mismatch
> 
> Dear all,
> 
> I have an issue with fold2bloch and join_vectorfiles (Wien2k 21.1)
> 
> I have 4 vectorfiles after lapw1 -band. I can run fold2bloch on each file individually:
> 
> fold2Bloch -c case.vectorup_X 2:2:2
> 
> where X=1..4, and the sum of the processed k-points equals the number of k-points in the case.klist(_band) file.
> 
> However, if I try to join the vectorfiles with
> 
> x joinvec -up
> or
> x join_vectorfiles -up
> 
> the resulting case.vectorup file seems to include too few points (120 points out of 338).
> Am I using joinvec in the wrong way?
> 
> Best regards,
> Marcus
> 
> 
> 
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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