No problem, I will check. But first, look at the new output. Is it what you wait to see?<div><br></div><div><div># Set 1: 4 special points, 121 k-points, 8 bands</div><div># Special point 1 0.33333333 0.66666666 0.00000000 not specified</div><div># Special point 2 0.00000000 0.00000000 0.00000000 not specified</div><div># Special point 3 0.50000000 0.00000000 0.00000000 not specified</div><div># Special point 4 0.33333333 0.66666666 0.00000000 not specified</div><div># Point 1 Spin 1: 0.33333333 0.66666666 0.00000000 0.00826446</div><div># Band Energy [eV] Occupation</div><div> 1 -12.42351026 2.00000000</div><div> 2 -12.42350520 2.00000000</div><div> 3 -10.35966288 2.00000000</div><div> 4 0.77418009 2.00000000</div><div> 5 0.77418082 0.00000000</div><div> 6 20.84094441 0.00000000</div><div> 7 20.84094615 0.00000000</div><div> 8 25.35478403 0.00000000</div><div># Point 2 Spin 1: 0.32500000 0.64999999 0.00000000 0.00826446</div><div># Band Energy [eV] Occupation</div><div> 1 -12.61604485 2.00000000</div><div> 2 -12.25200465 2.00000000</div><div> 3 -10.32851976 2.00000000</div><div> 4 0.50392174 2.00000000</div><div>.......</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">tiz...@chem.uzh.ch schrieb am Donnerstag, 10. Dezember 2020 um 10:41:16 UTC+1:<br></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Dima, <br> <br>I've updated the script there to work with CP2K as on May 5th and there <br>were no changes to the relevant output since then as far as I see? <br> <br>Can you please test whether it works and if not make a bugreport on <br><a href="https://github.com/cp2k/cp2k-output-tools/issues" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k-output-tools/issues&source=gmail&ust=1607679777240000&usg=AFQjCNHyl_y7YjYQ0OXPCyBsrEErgMqsRA">https://github.com/cp2k/cp2k-output-tools/issues</a> ? <br> <br>Best, <br>Tiziano <br> <br>On 12/10/20 10:21 AM, 'Dmitry Ryndyk' via cp2k wrote: <br>> It is an old version in <br>> <a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools&source=gmail&ust=1607679777241000&usg=AFQjCNHOSVwFN-zQeWexRG8PIF2Sda8Vdg">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools</a> <br>> <<a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1607679777241000&usg=AFQjCNFcFPG6I5DuupqwdO0W5BiFIvCl-Q">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a>> <br>> and does not work with new output .bs files. <br>> That is what I asked. <br>> So, what we plan to do? <br>> <br>> Dima <br>> Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 10:06:58 UTC+1: <br>> <br>> Dear Matthias and Tiziano, <br>> <br>> thank you. I will have a look. <br>> <br>> Dima <br>> <br>> <a href="" data-email-masked="" rel="nofollow">tiz...@chem.uzh.ch</a> schrieb am Donnerstag, 10. Dezember 2020 um <br>> 09:12:50 UTC+1: <br>> <br>> Dear Dmitry, <br>> <br>> you can find an updated version of the cp2k_bs2csv.py in the <br>> cp2k-output-tools project here: <br>> <br>> <br>> <a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1607679777241000&usg=AFQjCNFcFPG6I5DuupqwdO0W5BiFIvCl-Q">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a> <br>> <<a href="https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py&source=gmail&ust=1607679777241000&usg=AFQjCNFcFPG6I5DuupqwdO0W5BiFIvCl-Q">https://github.com/cp2k/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py</a>> <br>> <br>> <br>> Installation via pip is best: <br>> <br>> pip install cp2k-output-tools <br>> <br>> It should then be available as cp2k_bs2csv <br>> Depending on your system you may have to use `pip3` instead of <br>> `pip` to <br>> use Python 3, or call `pip` with `--user`: `pip install --user <br>> cp2k-output-tools`, and/or add the directory `$HOME/.local/bin` <br>> to your <br>> `$PATH`. <br>> <br>> Best regards, <br>> Tiziano <br>> <br>> On 12/9/20 11:15 PM, 'Dmitry Ryndyk' via cp2k wrote: <br>> > Dear all, <br>> > <br>> > as far as I can see, the format of the output file is changed <br>> in the <br>> > developing version (or maybe earlier). <br>> > The cp2k_bs2csv.py script does not work anymore. <br>> > Did somebody modify it? <br>> > <br>> > Best wishes, <br>> > Dmitry <br>> > <br>> > <a href="" data-email-masked="" rel="nofollow">2...@gmail.com</a> schrieb am Montag, 22. Juni 2020 um 20:52:41 <br>> UTC+2: <br>> > <br>> > Answering my own question: <br>> > <br>> > Each 'material.bs-setN.csv' file is the set of energies for all <br>> > points between the corresponding set of k points, so in order to <br>> > plot the full band structure between all k-point sets, each file <br>> > needs to be loaded. <br>> > <br>> > One could make the argument for returning a single CSV file <br>> rather <br>> > than multiple, but in the case of disjointed paths, distinct <br>> files <br>> > is preferred. Hopefully this answers any questions future users <br>> > might have. <br>> > <br>> > -Brian <br>> > <br>> > -- <br>> > You received this message because you are subscribed to the <br>> Google <br>> > Groups "cp2k" group. <br>> > To unsubscribe from this group and stop receiving emails from <br>> it, send <br>> > an email to <a href="" data-email-masked="" rel="nofollow">cp...@googlegroups.com</a> <br>> > <mailto:<a href="" data-email-masked="" rel="nofollow">cp...@googlegroups.com</a>>. <br>> > To view this discussion on the web visit <br>> > <br>> <a href="https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com" target="_blank" rel="nofollow" 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<br>> <br>> -- <br>> Tiziano Müller <br>> University of Zurich <br>> Department of Chemistry <br>> Winterthurerstrasse 190 <br>> CH-8057 Zürich <br>> <br>> Tel: +41 44 63 54234 <br>> <a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://www.chem.uzh.ch&source=gmail&ust=1607679777242000&usg=AFQjCNFqUKoswGpNqaaSgTCE-OcgpX1YPw">www.chem.uzh.ch</a> <<a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://www.chem.uzh.ch&source=gmail&ust=1607679777242000&usg=AFQjCNFqUKoswGpNqaaSgTCE-OcgpX1YPw">http://www.chem.uzh.ch</a>> <br>> <a href="" data-email-masked="" rel="nofollow">tiz...@chem.uzh.ch</a> <br>> <br>> -- <br>> You received this message because you are subscribed to the Google <br>> Groups "cp2k" group. <br>> To unsubscribe from this group and stop receiving emails from it, send <br>> an email to <a href="" data-email-masked="" 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