<div dir="ltr"><div>Dear Sir,</div><div>Thanks for your kind reply.</div><div>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.</div><div>Here I am attaching the input. Will you please clarify the problem?</div><div><br></div><div>Thanks,</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Aug 2, 2018 at 12:28 PM,  <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
<br>
I cannot see where your segmentation fault is coming from.<br>
It is also not clear to me why you have the SCALE options<br>
in the input (some really special functional?).<br>
<br>
The suggested way to run TPSS (from the regtests) is:<br>
<br>
    &XC<br>
      DENSITY_CUTOFF 1.0e-9<br>
      DENSITY_SMOOTH_CUTOFF_RANGE 0<br>
      FUNCTIONAL_ROUTINE NEW<br>
      &XC_FUNCTIONAL<br>
        &TPSS<br>
        &END TPSS<br>
      &END XC_FUNCTIONAL<br>
      &XC_GRID<br>
        XC_DERIV NN50_SMOOTH<br>
        XC_SMOOTH_RHO NONE<br>
      &END XC_GRID<br>
    &END XC<br>
<br>
If you still have problems, you have to send us your input<br>
in order to reproduce the error locally.<br>
<br>
regards<br>
<br>
Juerg<br>
------------------------------<wbr>------------------------------<wbr>--<br>
Juerg Hutter                         Phone : ++41 44 635 4491<br>
Institut für Chemie C                FAX   : ++41 44 635 6838<br>
Universität Zürich                   E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
------------------------------<wbr>------------------------------<wbr>---<br>
<br>
-----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br>
To: "cp2k" <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br>
From: "Reshma Jose" <br>
Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>
Date: 08/01/2018 09:03AM<br>
Subject: [CP2K:10591] Error in optimizing cromium based MOF using TPSS functional<br>
<span class=""><br>
  Hello All,<br>
  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?<br>
<br>
<br>
I have used the below given section<br>
<br>
<br>
&TPSS  T<br>
         SCALE_C 0.300000000E+00<br>
         SCALE_X 0.700000000E+00 <br>
        &END TPSS<br>
<br>
<br>
The program got terminated without any error printed in outfile.<br>
<br>
<br>
I am attaching the error.log file generated.<br>
<br>
<br>
Kindly help me in this regard,<br>
<br>
<br>
<br>
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</span>[attachment "errorfile.jpg" removed by Jürg Hutter/at/UZH]<br>
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