<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Anjali<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You refer to a forked cp2k-output-tools repository which is not up-to-date. Try the original master <a href="https://github.com/cp2k/cp2k-output-tools">https://github.com/cp2k/cp2k-output-tools</a> instead of that fork.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Best<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Anjali ganai <jk831183@gmail.com><br> <b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Date: </b>Tuesday, 28 June 2022 at 07:58<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:17236] Re: Band Structure Sets with cp2k_bs2csv.py<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Dear all, <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">as far as I can see, the format of the output file is changed in the developing version (or maybe earlier).<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">The https://github.com/ltalirz/cp2k-output-tools/blob/develop/cp2k_output_tools/scripts/bandstructure.py script does not work for me now.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Can anyone suggest me something please? (.bs attached)<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best wishes,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Anjali<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Wednesday, March 17, 2021 at 6:27:52 PM UTC+5:30 king...@gmail.com wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">Yeah! it works! i did some mistakes <o:p></o:p></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> thank you for your help<o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Wednesday, 17 March 2021 at 15:50:36 UTC+3 Dmitry Ryndyk wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">If you write "cp2k_bs2csv" do you see: <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt">$ cp2k_bs2csv<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">usage: cp2k_bs2csv [-h] [-p OUTPUT_PATTERN] <bandstructure-file><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">cp2k_bs2csv: error: the following arguments are required: <bandstructure-file><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">king...@gmail.com schrieb am Mittwoch, 17. März 2021 um 13:40:17 UTC+1:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">Hi Dmitry <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thank you so much for your reply!<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">But the problem is that script from the link you provided doesn't work for me and i don't understand why.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">it just does nothing. I thought you did some corrections in the code. <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Tuesday, 16 March 2021 at 20:09:37 UTC+3 Dmitry Ryndyk wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">Hi Alexander, <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">first of all install <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><a href="https://github.com/cp2k/cp2k-output-tools" target="_blank">https://github.com/cp2k/cp2k-output-tools</a><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">it will transfer .bs file to .csv file ready for figure.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">If you get .csv, I can try my second script to make a figure.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">But you need to edit this script by hand, I hope to make better script later.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Ask me for details.<o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">king...@gmail.com schrieb am Dienstag, 16. März 2021 um 17:42:51 UTC+1:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">Hello, Dmitry <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Could you please provide the working script? or give an idea how you found a solution for the problem.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">thank you in advance.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Best regards, Alexander <o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Thursday, 10 December 2020 at 13:22:36 UTC+3 Dmitry Ryndyk wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">So. Finally, it really works. <o:p> </o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt">But I was not able to find it quickly without your help. And the script in exercises is outdated.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I think it is a good idea to make tools like it more visible at <a href="http://cp2k.org" target="_blank">cp2k.org</a>.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Dima <o:p></o:p></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Dmitry Ryndyk schrieb am Donnerstag, 10. Dezember 2020 um 11:02:54 UTC+1:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Sorry, I found changes now! Should work!<o:p></o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">tiziano...@chem.uzh.ch schrieb am Donnerstag, 10. Dezember 2020 um 10:41:16 UTC+1:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="margin-left:36.0pt">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">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"> 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">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> > tiziano...@chem.uzh.ch 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"> 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">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> > > 22b...@gmail.com 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 cp2k+uns...@googlegroups.com <br> > > <mailto:cp2k+uns...@googlegroups.com>. <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"> https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com</a> <br> > <<a href="https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com" target="_blank">https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com</a>> <br> > <br> > > <br> > <<a href="https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer</a> <br> > <<a href="https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/817b82bf-95a0-4dd3-b6fc-0d1740eea246n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>>. <br> > <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">www.chem.uzh.ch</a> <<a href="http://www.chem.uzh.ch" target="_blank">http://www.chem.uzh.ch</a>> <br> > tiziano...@chem.uzh.ch <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 cp2k+uns...@googlegroups.com <br> > <mailto:cp2k+uns...@googlegroups.com>. <br> > To view this discussion on the web visit <br> > <a href="https://groups.google.com/d/msgid/cp2k/7a7f08cd-e066-451b-89cc-2fe4621daca6n%40googlegroups.com" target="_blank"> https://groups.google.com/d/msgid/cp2k/7a7f08cd-e066-451b-89cc-2fe4621daca6n%40googlegroups.com</a> <br> > <<a href="https://groups.google.com/d/msgid/cp2k/7a7f08cd-e066-451b-89cc-2fe4621daca6n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/7a7f08cd-e066-451b-89cc-2fe4621daca6n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <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">www.chem.uzh.ch</a> <br> tiziano...@chem.uzh.ch <o:p></o:p></p> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ff18353f-4ce9-4e7b-8f8d-9cb60d9beee7n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/ff18353f-4ce9-4e7b-8f8d-9cb60d9beee7n%40googlegroups.com</a>.<br> <br> <o:p></o:p></p> </div> </body> </html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1C0E2E4A-1918-4E96-B342-65C63F20B480%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1C0E2E4A-1918-4E96-B342-65C63F20B480%40psi.ch</a>.<br />