The keyword is in another section now. This tutorial is too old. <div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">he...@gmail.com schrieb am Donnerstag, 24. Juni 2021 um 08:44:16 UTC+2:<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, thanks for the reply. Is it possible to explain what is wrong with the script in the tutorial? I keep getting the error as below.<div><br></div><div><div> Possible matches for unknown subsection</div><div><br></div><div> BAND_STRUCTURE</div><div><br></div><div> enum BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%TRANSPORT for keyword CONTACT_FILLING score: 212</div><div> subsection BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%PRINT score: 212</div><div> enum BANDED in section %__ROOT__%FORCE_EVAL%DFT%TRANSPORT for keyword LINEAR_SOLVER score: 2</div><div> enum BAND in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 1</div><div> keyword BAND in section %__ROOT__%GLOBAL%PRINT_ELPA%EACH score: 1</div><div><br></div><div> *******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ unknown subsection BAND_STRUCTURE of section KPOINTS *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ input/input_parsing.F:185 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div> 5 section_vals_parse</div><div> 4 section_vals_parse</div><div> 3 section_vals_parse</div><div> 2 section_vals_parse</div><div> 1 read_input</div><div>--------------------------------------------------------------------------</div><div><br></div><div><br></div><div>Thank you<br><div><br></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, June 24, 2021 at 12:07:26 PM UTC+5:30 Dmitry Ryndyk wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><a href="https://groups.google.com/g/cp2k/c/wTbTSzJKf_U/m/fIU9trCkAwAJ" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/wTbTSzJKf_U/m/fIU9trCkAwAJ&source=gmail&ust=1624603478404000&usg=AFQjCNGo9S07AWFPVuPIM8BM4yCfIOjN8A">https://groups.google.com/g/cp2k/c/wTbTSzJKf_U/m/fIU9trCkAwAJ</a><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Dmitry Ryndyk schrieb am Donnerstag, 24. Juni 2021 um 08:35:41 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/BAND_STRUCTURE.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/BAND_STRUCTURE.html&source=gmail&ust=1624603478404000&usg=AFQjCNGgM57qRPDOjc5X1CjVCh2mk0A_qA">https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/BAND_STRUCTURE.html</a><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a rel="nofollow">he...@gmail.com</a> schrieb am Donnerstag, 24. Juni 2021 um 08:22:58 UTC+2:<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, <div>I tried to follow the given tutorial "
<a href="https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation&source=gmail&ust=1624603478404000&usg=AFQjCNEmo4mz-mdihF9Y2WRpfgFanayMrg">exercises:2016_uzh_cmest:band_structure_calculation [CP2K Open Source Molecular Dynamics ]</a> " to get the band structure, however the keyword BAND_STRUCTURE used is not to be found in the documentation. <div><br></div><div>Also if I try to run the script as is, it prints that the subsection BAND_STRUCTURE is unknown. Does this mean that a major change has occurred in the code? </div></div><div>If so what should be the procedure to obtain the band structure using CP2K?</div><div><br></div><div><br></div><div>Thank you</div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>