<div dir="ltr">Hi, Unfortunately you version is too old. K-points have not been implemented in that version. You need to update your binary to either the latest release version (4.1) or to the SVN development version. BR, Nico maanantai 26. kesäkuuta 2017 16.16.18 UTC+3 Cristiana Passiu kirjoitti:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Nico,<div>thanks a lot for your reply. I checked which version I was using and in fact it should be the 2.5.14075.</div><div>Do you know if there is a way to modify the input in order to perform the same task with the version that I'm using?</div><div> </div><div>Many thanks,</div><div>Cristiana</div><div> </div><div> Il giorno lunedì 26 giugno 2017 07:16:59 UTC+2, Nico Holmberg ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi, K-point functionality is available from CP2K version 4.1 onwards. The output suggests that you are using an older version because the KPOINTS section is not recognized (assuming the section was placed in the correct subsection i.e. FORCE_EVAL&DFT). Your input will only work using the trunk version of CP2K (the section related to band_structure printing has been moved since version 4.1.). BR, Nico sunnuntai 25. kesäkuuta 2017 20.53.03 UTC+3 Cristiana Passiu kirjoitti:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div>I added the following sections to an energy calculation input in order to be able to plot the band structure:</div><div> </div><div> &KPOINTS SCHEME MONKHORST-PACK 3 3 1 SYMMETRY OFF WAVEFUNCTIONS REAL FULL_GRID .TRUE. PARALLEL_GROUP_SIZE 0 &END KPOINTS &PRINT &BAND_STRUCTURE ADDED_MOS 2 FILE_NAME <a href="http://band.bs" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fband.bs\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHMPIjfr2vEhztdgt4WMT5nU5igBA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fband.bs\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHMPIjfr2vEhztdgt4WMT5nU5igBA';return true;">band.bs</a> &KPOINT_SET UNITS CART_BOHR ! work around a bug in CP2K, should be B_VECTOR SPECIAL_POINT 0.0 0.0 0.0 SPECIAL_POINT 1./2. 0.0 0.0 NPOINTS 5 &END KPOINT_SET &END BAND_STRUCTURE &END PRINT The calculation was immediately terminated, and I obtained an empty output and the error message below. Do you know what could be wrong? Many thanks,Cristiana *********************************************************************** *** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown *** *** subsection KPOINTS of section DFT *** *********************************************************************** *********************************************************************** *** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown *** *** subsection BAND_STRUCTURE of section PRINT *** *********************************************************************** Looking for words in the input similar to the unknown: 'BAND_STRUCTURE' CP2K failed to parse the input file. A full description of the input for this CP2K version can be generated using: cp2k.sopt --html-manual The manual for the latest version of CP2K is online available: <a href="http://manual.cp2k.org/trunk" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fmanual.cp2k.org%2Ftrunk\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFC222q034Oy83M0PfOdtj8y7MEgQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fmanual.cp2k.org%2Ftrunk\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFC222q034Oy83M0PfOdtj8y7MEgQ';return true;">http://manual.cp2k.org/trunk</a></div></div></blockquote></div></blockquote></div></div></blockquote></div>