<div>Dear all,</div><div>My guess is that some of the spaces are actually tabulators/tabs. This may happen if you copy/paste something between operating systems and/or editors and/or different encodings. On bash, you may try something along the lines of `sed -i "s/\t/ /g" <you input file>`. This replaces tabs with ordinary spaces. CP2K accepts only spaces as separators, not tabs. If my suggestion does not help, I need the actual files.</div><div>Best,</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">rashe...@gmail.com schrieb am Mittwoch, 3. Juli 2024 um 19:16:45 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 get the same error on 9.1! I am sure it is not related to the input file because a user ran my file and it was fine. I hope someone point to the possible reason for this error.</div><div>eftrsd<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, December 22, 2021 at 7:20:08 PM UTC+3 bharat poudel 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"><br><div><br></div><div>I got this error while running a md simulation with cp2k:</div><div><br></div><div><b>Unknown element for KIND <C 13.203000 15.816000 13.931000>. This *<br> * \___/ problem can be fixed specifying properly elements in PDB or *<br> * | specifying a KIND section or getting in touch with one of the *<br> * O/| developers!</b><br></div><div><br></div><div><br></div><div>This is the first few lines of of the structure I used.</div><div><br></div><div> <b>C 13.203000 15.816000 13.931000<br> C 16.157000 16.336000 11.615000<br> C 17.399000 18.490000 11.117000<br> C 19.605000 18.928000 12.016000<br> C 10.364000 12.516000 12.740000<br> C 10.574000 11.787000 13.918000<br> C 10.884000 10.426000 13.860000<br> C 10.779000 10.503000 11.447000<br> C 8.740000 14.386000 12.806000<br> C 7.644000 13.325000 12.827000<br></b></div><div><br></div><div>The error is associated with the element kind C and I believe I have correctly mentioned it.</div><div><br></div><div>Here is the KIND part of cp2k input:</div><div><br></div><div><b>&COORD<br> @include '<a href="http://final_system.xyz" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://final_system.xyz&source=gmail&ust=1720164171516000&usg=AOvVaw3AZzzRAYKvVOn6cVeHNzFu">final_system.xyz</a>'<br> &END COORD<br> &TOPOLOGY<br> &CENTER_COORDINATES<br> &END<br> &END TOPOLOGY<br> &KIND H<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br> &KIND O<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE<br> &END KIND</b><br></div><div><br></div><div>The version of CP2K that I am using is 7.1.</div><div><br></div><div>I think I have missed something (some silly mistake) that I could not figure out. Any helps/suggestions will be appreciated.</div></blockquote></div></blockquote></div> <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/b40e1eca-ffb9-4bf2-91bc-1653f09847b8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b40e1eca-ffb9-4bf2-91bc-1653f09847b8n%40googlegroups.com</a>.<br />