[CP2K-user] [CP2K:14369] Re: Band Structure Sets with cp2k_bs2csv.py

[Dmitry Ryndyk]

No problem, I will check. But first, look at the new output. Is it what you 
wait to see?

# Set 1: 4 special points, 121 k-points, 8 bands
#  Special point 1          0.33333333     0.66666666     0.00000000  not 
specified
#  Special point 2          0.00000000     0.00000000     0.00000000  not 
specified
#  Special point 3          0.50000000     0.00000000     0.00000000  not 
specified
#  Special point 4          0.33333333     0.66666666     0.00000000  not 
specified
#  Point 1      Spin 1:     0.33333333     0.66666666     0.00000000      
 0.00826446
#   Band    Energy [eV]     Occupation
       1   -12.42351026     2.00000000
       2   -12.42350520     2.00000000
       3   -10.35966288     2.00000000
       4     0.77418009     2.00000000
       5     0.77418082     0.00000000
       6    20.84094441     0.00000000
       7    20.84094615     0.00000000
       8    25.35478403     0.00000000
#  Point 2      Spin 1:     0.32500000     0.64999999     0.00000000      
 0.00826446
#   Band    Energy [eV]     Occupation
       1   -12.61604485     2.00000000
       2   -12.25200465     2.00000000
       3   -10.32851976     2.00000000
       4     0.50392174     2.00000000
.......

tiz... at chem.uzh.ch schrieb am Donnerstag, 10. Dezember 2020 um 10:41:16 
UTC+1:

> Hi Dima, 
>
> I've updated the script there to work with CP2K as on May 5th and there 
> were no changes to the relevant output since then as far as I see? 
>
> Can you please test whether it works and if not make a bugreport on 
> https://github.com/cp2k/cp2k-output-tools/issues ? 
>
> Best, 
> Tiziano 
>
> On 12/10/20 10:21 AM, 'Dmitry Ryndyk' via cp2k wrote: 
> > It is an old version in 
> > https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools 
> > <
> https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py> 
>
> > and does not work with new output .bs files. 
> > That is what I asked. 
> > So, what we plan to do? 
> > 
> > Dima 
> > Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 10:06:58 
> UTC+1: 
> > 
> > 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 
> > <
> 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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>
> > 
> > > 
> > <
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>
> > 
> > 
> > -- 
> > Tiziano Müller 
> > University of Zurich 
> > Department of Chemistry 
> > Winterthurerstrasse 190 
> > CH-8057 Zürich 
> > 
> > Tel: +41 44 63 54234 
> > www.chem.uzh.ch <http://www.chem.uzh.ch> 
> > tiz... at chem.uzh.ch 
> > 
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>
>
> -- 
> 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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