[CP2K:10591] Error in optimizing cromium based MOF using TPSS functional

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 2 08:58:37 CEST 2018


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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Reshma Jose" 
Sent by: cp... at googlegroups.com
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,


    
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[attachment "errorfile.jpg" removed by Jürg Hutter/at/UZH]



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