[CP2K:10595] Error in optimizing cromium based MOF using TPSS functional

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 2 10:33:45 CEST 2018


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

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "Reshma Jose" 
Sent by: cp... at googlegroups.com
Date: 08/02/2018 10:14AM
Subject: Re: [CP2K:10595] Error in optimizing cromium based MOF using TPSS functional

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,  <hut... at chem.uzh.ch> 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: 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 "tpss1.inp" removed by Jürg Hutter/at/UZH]



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