<html xmlns:v="urn:schemas-microsoft-com:vml" 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-US" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> Sorry, there is indeed a Cl atom. <o:p></o:p> <o:p> </o:p> -Karl<o:p></o:p> <o:p> </o:p> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in"> From: 'Karl Irikura' via cp2k <cp2k@googlegroups.com> Sent: Tuesday, July 22, 2025 11:23 AM To: cp2k <cp2k@googlegroups.com> Subject: [EXTERNAL] Re: [CP2K:21680] qs_dftb_parameters.F error . a bug?<o:p></o:p> </div> <o:p> </o:p> Hi all,<o:p></o:p> <div> I just got the same error for the <O> <CL> pair, but there are no Cl atoms in my system. <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Thanks,<o:p></o:p> </div> <div> Karl<o:p></o:p> </div> <div> <div> On Tuesday, January 21, 2014 at 5:57:26 AM UTC-5 <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a> wrote:<o:p></o:p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in"> Hi you did not provide parameters for the pair C-Cl. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" target="_blank">++41 44 635 4491</a> Institut für Chemie FAX : <a href="tel:+41%2044%20635%2068%2038" target="_blank"> ++41 44 635 6838</a> Universität Zürich E-mail: hut...@chem.uzh.ch Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----cp...@googlegroups.com wrote: ----- To: cp...@googlegroups.com From: Jj Ll Sent by: cp...@googlegroups.com 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 cp2k+uns...@googlegroups.com. To post to this group, send email to cp...@googlegroups.com. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank"> http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank"> 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">opt_temp.in</a>" removed by Jürg Hutter/at/UZH] <o:p></o:p> </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>.<o:p></o:p> </div> </body> </html> -- 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/SA1PR09MB8688F8073DC6B61B3E46CFBCEF5CA%40SA1PR09MB8688.namprd09.prod.outlook.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/SA1PR09MB8688F8073DC6B61B3E46CFBCEF5CA%40SA1PR09MB8688.namprd09.prod.outlook.com</a>.