<div dir="ltr">Hi,<div><br></div><div>The drawback of DFTB is, that you need parameter sets for each <b>pair</b> of atoms in your system. I.e. C-Cl, C-H, C-C, C-F, Cl-H, Cl-F, Cl-Cl, F-H, F-F, H-H in your case.</div><div>The standard cp2k release only contains a small number of parametrized pairs - in particular halogens are not available. You can try to look online for other sets that include all your desired chemical elements (<a href="http://www.dftb.org">www.dftb.org</a>) and use them instead of the default in cp2k.</div> <div><br></div><div>Otherwise you are pretty much out of luck, unless you are willing to generate your own parameters.</div><div><br></div><div>Best,</div><div>Ralph</div></div><div class="gmail_extra"><br><br><div class="gmail_quote"> On Tue, Jan 21, 2014 at 12:14 PM, 牛牛 <span dir="ltr"><<a href="mailto:lxj...@gmail.com" target="_blank">lxj...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div dir="ltr"><div><div><div><div>Hi，<br></div> How to provide parameters to C -Cl? I just use SCC-DFTB.<br><br></div>when i take other molecular (such C4H8N8N8) , it works OK.<br><br></div>And, the problem hapen again if i take element F.<br> <br></div>thanks. <br><div><div><div><div><br></div></div></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014/1/21 <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span><br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">Hi<br> <br> you did not provide parameters for the pair C-Cl.<br> <br> regards<br> <br> Juerg<br> <br> --------------------------------------------------------------<br> Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491" target="_blank">++41 44 635 4491</a><br> Institut für Chemie FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838" target="_blank">++41 44 635 6838</a><br> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ---------------------------------------------------------------<br> <br> -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br> To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> From: Jj Ll<br> Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> Date: 01/17/2014 06:27AM<br> Subject: [CP2K:4904] qs_dftb_parameters.F error . a bug?<br> <div><div><br> hi guys,<br> <br> i use SCC-DFTB to do some optimize.<br> <br> but it is a error here.<br> <br> <br> <br> *****************************************************************************<br> *****************************************************************************<br> CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction pair!qs_dftb_parameters.F line 206<br> CP2K| Abnormal program termination, stopped by process number 3<br> CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction pair!qs_dftb_parameters.F line 206<br> CP2K| Abnormal program termination, stopped by process number 1<br> CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction pair!qs_dftb_parameters.F line 206<br> CP2K| Abnormal program termination, stopped by process number 2<br> *** 13:23:44 ERRORL3 in qs_dftb_parameters:qs_dftb_param_init processor 0 ***<br> *** :: err=-300 Failure in assigning KINDS <C> and <CL> to a DFTB ***<br> *** interaction pair!qs_dftb_parameters.F line 206 ***<br> *****************************************************************************<br> <br> <br> ===== Routine Calling Stack =====<br> <br> 3 qs_init_subsys<br> 2 quickstep_create_force_env<br> 1 CP2K<br> CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction pair!qs_dftb_parameters.F line 206<br> CP2K| Abnormal program termination, stopped by process number 0<br> <br> <br> it seem something wrong with element F. <br> <br> <br> <br> <br> thank.<br> <br> <br> <br> xianjin<br> <br> unviersity of nanjing science and technology<br> <br> --<br> </div></div> 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%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> <div> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> <br> <br> </div>[attachment "f2311.cif" removed by Jürg Hutter/at/UZH]<br> [attachment "opt.out" removed by Jürg Hutter/at/UZH]<br> [attachment "<a href="http://opt_temp.in" target="_blank">opt_temp.in</a>" removed by Jürg Hutter/at/UZH]<br> </div></div><div><div><span class="HOEnZb"><font color="#888888"><br> --<br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/m0Pzjx5mv4w/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/m0Pzjx5mv4w/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.</font></span><div class="im"><br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </div></div></div></blockquote></div><br></div><div class="HOEnZb"><div class="h5"> <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%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </div></div></blockquote></div><br></div>