Hi all,<div>I just got the same error for the <O> <CL> pair, but there are no Cl atoms in my system. </div><div> </div><div>Thanks,</div><div>Karl </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 21, 2014 at 5:57:26 AM UTC-5 hut...@chem.uzh.ch wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi you did not provide parameters for the pair C-Cl. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> From: Jj Ll Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Date: 01/17/2014 06:27AM Subject: [CP2K:4904] qs_dftb_parameters.F error . a bug? hi guys, i use SCC-DFTB to do some optimize. but it is a error here. ***************************************************************************** ***************************************************************************** CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction pair!qs_dftb_parameters.F line 206 CP2K| Abnormal program termination, stopped by process number 3 CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction pair!qs_dftb_parameters.F line 206 CP2K| Abnormal program termination, stopped by process number 1 CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction pair!qs_dftb_parameters.F line 206 CP2K| Abnormal program termination, stopped by process number 2 *** 13:23:44 ERRORL3 in qs_dftb_parameters:qs_dftb_param_init processor 0 *** *** :: err=-300 Failure in assigning KINDS <C> and <CL> to a DFTB *** *** interaction pair!qs_dftb_parameters.F line 206 *** ***************************************************************************** ===== Routine Calling Stack ===== 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction pair!qs_dftb_parameters.F line 206 CP2K| Abnormal program termination, stopped by process number 0 it seem something wrong with element F. thank. xianjin unviersity of nanjing science and technology -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://groups.google.com/group/cp2k&source=gmail&ust=1753284100750000&usg=AOvVaw3niRa_7CrWUDVPc526nvpI">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/groups/opt_out&source=gmail&ust=1753284100750000&usg=AOvVaw28HuVgvc1gBNm_QpvH5uN9">https://groups.google.com/groups/opt_out</a>. [attachment "f2311.cif" removed by Jürg Hutter/at/UZH] [attachment "opt.out" removed by Jürg Hutter/at/UZH] [attachment "<a href="http://opt_temp.in" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://opt_temp.in&source=gmail&ust=1753284100750000&usg=AOvVaw20c23OlRmf318Eo-6OdcYG">opt_temp.in</a>" removed by Jürg Hutter/at/UZH] </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/3eb9651c-410f-498a-b34b-abb36af64bb5n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3eb9651c-410f-498a-b34b-abb36af64bb5n%40googlegroups.com</a>.