Stress tensor during single point calculation

Rafael Soler-Crespo rasole... at gmail.com
Fri May 9 21:30:36 UTC 2014


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140509/bf38d583/attachment.htm>


More information about the CP2K-user mailing list