[CP2K-user] [CP2K:20257] Re: How to output cell / xyz / force / energy in ENERGY_FORCE job?

[Marcella Iannuzzi]

Hi FX Coudert

The run type ENERGY_FORCE discards completely the MOTION input section
You can activate the printout of forces from FORCE_EVAL/PRINT/FORCES

Regards
Marcella
On Wednesday, May 29, 2024 at 7:37:36 PM UTC+2 fxco... at gmail.com wrote:

> Hi,
>
> I am trying to run single-point calculations of energy, force (and stress) 
> for specific configurations, something I had never done in my many years of 
> using CP2K. I would like CP2K to output the forces in a .force file, but 
> also the configuration in a .xyz file, etc.
>
> I thought this would be achieved through MOTION&PRINT&FORCE&EACH and the 
> use of the JUST_ENERGY keyword. Below is my input for the &GLOBAL and 
> &MOTION sections… but it does not work, none of these files are created.
>
> Help would be appreciated, thanks. I am probably just missing something 
> obvious.
>
> Best regards,
> FX Coudert
>
>
>
> &GLOBAL
>
>   PROJECT ${SYSTEM}
>
>   RUN_TYPE ENERGY_FORCE
>
>   PRINT_LEVEL LOW
>
>   WALLTIME 19:50:00
>
> &END GLOBAL
>
>
>
> &MOTION
>
>   &PRINT
>
>     &CELL  ON
>
>       FILENAME =${SYSTEM}.cell
>
>       &EACH
>
>         JUST_ENERGY 1
>
>       &END EACH
>
>     &END CELL
>
>     &STRESS  ON
>
>       FILENAME =${SYSTEM}.stress
>
>       &EACH
>
>         JUST_ENERGY 1
>
>       &END EACH
>
>     &END STRESS
>
>     &TRAJECTORY  ON
>
>       FILENAME =${SYSTEM}.xyz
>
>       &EACH
>
>         JUST_ENERGY 1
>
>       &END EACH
>
>     &END TRAJECTORY
>
>     &FORCES  ON
>
>       FILENAME =${SYSTEM}.force
>
>       &EACH
>
>         JUST_ENERGY 1
>
>       &END EACH
>
>     &END FORCES
>
>   &END PRINT
>
> &END MOTION
>
>

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