[CP2K-user] [CP2K:14363] Re: Band Structure Sets with cp2k_bs2csv.py

[Dmitry Ryndyk]

Dear Matthias and Tiziano,

thank you. I will have a look.

Dima

tiz... at chem.uzh.ch schrieb am Donnerstag, 10. Dezember 2020 um 09:12:50 
UTC+1:

> Dear Dmitry,
>
> you can find an updated version of the cp2k_bs2csv.py in the 
> cp2k-output-tools project here:
>
>
>
> https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py
>
> Installation via pip is best:
>
> pip install cp2k-output-tools
>
> It should then be available as cp2k_bs2csv
> Depending on your system you may have to use `pip3` instead of `pip` to 
> use Python 3, or call `pip` with `--user`: `pip install --user 
> cp2k-output-tools`, and/or add the directory `$HOME/.local/bin` to your 
> `$PATH`.
>
> Best regards,
> Tiziano
>
> On 12/9/20 11:15 PM, 'Dmitry Ryndyk' via cp2k wrote:
> > Dear all,
> > 
> > as far as I can see, the format of the output file is changed in the 
> > developing version (or maybe earlier).
> > The cp2k_bs2csv.py script does not work anymore.
> > Did somebody modify it?
> > 
> > Best wishes,
> > Dmitry
> > 
> > 2... at gmail.com schrieb am Montag, 22. Juni 2020 um 20:52:41 UTC+2:
> > 
> > Answering my own question:
> > 
> > Each 'material.bs-setN.csv' file is the set of energies for all
> > points between the corresponding set of k points, so in order to
> > plot the full band structure between all k-point sets, each file
> > needs to be loaded.
> > 
> > One could make the argument for returning a single CSV file rather
> > than multiple, but in the case of disjointed paths, distinct files
> > is preferred. Hopefully this answers any questions future users
> > might have.
> > 
> > -Brian
> > 
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> > <
> https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> -- 
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch
> tiz... at chem.uzh.ch
>
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