[Wien] Fold2Bloch in parallel mode

[Rubel, Oleg]

Either solution (Peter’s or Maciej’s) should work. The user’s choice might depend on the size of the vector files.

If you process individual *.vector_X files with fold2Bloch, it will warn that the number of k-points is less than in the klist-file. This warning can be ignored since k-points are split between *.vector_X files.

Thanks
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

> On Oct 18, 2017, at 10:38, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> 
> There is a   join_vectorfile   utility which combines the parallel vector files into a single one.
> 
> On 10/17/2017 07:21 PM, Tristan de Boer wrote:
>> Dear WIEN2k Users,
>> I'm trying to use Fold2Bloch for a calculation in which I've done
>> 'x lapw1 -c -p -band'. In this case, the case.vector file is empty, and
>> I have several case.vector_# files. If I simply execute fold2bloch using
>> the case.vector_1 as an input it warns me that the case.klist file has
>> more K-points than the vector file. Is there a way to provide as input
>> multiple case.vector_# files, or can I only use this program having done
>> 'x lapw1 -c -band' in a non-parallel mode?
>> Best Regards,
>> Tristan
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> 
> -- 
> 
>                                      P.Blaha
> --------------------------------------------------------------------------
> 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
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