[CP2K:5260] Stress tensor during single point calculation

[hut... at chem.uzh.ch]

Hi

this works for me, 

&FORCE_EVAL
...
   &PRINT
    &STRESS_TENSOR
      FILENAME ./str
      NDIGITS 6
    &END STRESS_TENSOR
  &END PRINT
...
&END

If you omit the FILENAME, the stress tensor is printed in the output
file.

regards

Juerg

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: Rafael Soler-Crespo 
Sent by: cp... at googlegroups.com
Date: 05/09/2014 11:30PM
Subject: [CP2K:5260] Stress tensor during single point calculation

Hi all,

I'm trying to output the stress tensor during a ENERGY_FORCE calculation. I know the stress tensor is being calculated because if I take off the flag STRESS_TENSOR DIAGONAL_NUMERICAL then the calculation converges after various SCF wavefunction optimizations, compared to when I have it off (convergence after the one SCF wavefunction optimization). I'm trying to print with:

 &PRINT
  &STRESS
    FILENAME __STD_OUT__
    ADD_LAST NUMERIC
   &EACH
    JUST_ENERGY 1
   &END EACH
  &END STRESS
 &END PRINT

But it won't work. Any suggestions???

Thanks,
Rafa  
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