<div dir="ltr"><div>Dear Sir,</div><div>Thanks for replying me. I tried in smaller system but also problem is the same. I will try using recent version of cp2k.</div><div>Thanks </div></div><div class="gmail_extra"> <div class="gmail_quote">On Thu, Aug 2, 2018 at 2:03 PM, <<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi 1) Can you run successfully any other simpler system? e.g. small molecule with same setup or same system with a more simple setup (no magnetization). 2) Can you use a more recent version of CP2K (2.4 is 5 years old)? 3) Your input is incomplete (missing coordinates) regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: "Reshma Jose" Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 08/02/2018 10:14AM Subject: Re: [CP2K:10595] Error in optimizing cromium based MOF using TPSS functional <div><div class="h5"> Dear Sir, Thanks for your kind reply. Though I tried with the modified XC section for TPSS functional, I am facing the same problem. The outfile has no error and got terminated without any iteration. Here I am attaching the input. Will you please clarify the problem? Thanks, On Thu, Aug 2, 2018 at 12:28 PM, <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> wrote: Hi I cannot see where your segmentation fault is coming from. It is also not clear to me why you have the SCALE options in the input (some really special functional?). The suggested way to run TPSS (from the regtests) is: &XC DENSITY_CUTOFF 1.0e-9 DENSITY_SMOOTH_CUTOFF_RANGE 0 FUNCTIONAL_ROUTINE NEW &XC_FUNCTIONAL &TPSS &END TPSS &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN50_SMOOTH XC_SMOOTH_RHO NONE &END XC_GRID &END XC If you still have problems, you have to send us your input in order to reproduce the error locally. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>> From: "Reshma Jose" Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 08/01/2018 09:03AM Subject: [CP2K:10591] Error in optimizing cromium based MOF using TPSS functional Hello All, I am trying to optimize a chromium based MOF structure using TPSS functional. The program is terminating without completing any iteration. It is showing segmentation fault. How can I solve this problem? I have used the below given section &TPSS T SCALE_C 0.300000000E+00 SCALE_X 0.700000000E+00 &END TPSS The program got terminated without any error printed in outfile. I am attaching the error.log file generated. Kindly help me in this regard, -- 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%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. [attachment "errorfile.jpg" removed by Jürg Hutter/at/UZH] -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/DEnVgKnzurY/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/DEnVgKnzurY/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. -- 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%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. </div></div>[attachment "tpss1.inp" removed by Jürg Hutter/at/UZH] <div class="HOEnZb"><div class="h5"> -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/DEnVgKnzurY/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/DEnVgKnzurY/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. </div></div></blockquote></div> </div>