[Wien] Fold2Bloch in parallel mode

[Rubel, Oleg]

The multiplicity 1:1:1 implies that the primitive cell and the supercell are the same. Thus, there is nothing to unfold. You should simply plot a classical band structure in this case.

Thank you
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

________________________________________
From: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Tristan de Boer [tristan.deboer at usask.ca]
Sent: October 18, 2017 17:31
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Fold2Bloch in parallel mode

Thanks for the replies. Using join_vectorfiles is working well. I have a
follow up question. I've been able to replicate the tutorials, and a
supercell of my own, but when I use fold2bloch on a single unit cell
with folds of 1:1:1 the weights in the case.f2b file are all 1. Do you
have any comment on why this might be?
Best Regards,
Tristan

On 2017-10-18 9:12 AM, Rubel, Oleg wrote:
> 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
>> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
>> --------------------------------------------------------------------------
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