[CP2K:5260] Stress tensor during single point calculation

[Rafael Soler-Crespo]

Hi Juerg,

Just for reference, for future users, I want to confirm your solution works.

My mistake was putting the printing of the STRESS TENSOR in the MD section 
(associated with MOTION) and not in the DFTB part of the loop (associated 
with FORCE_EVAL).

Thanks a million!
Rafael

On Monday, May 12, 2014 3:08:54 AM UTC-5, jgh wrote:
>
> 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<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Rafael Soler-Crespo 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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