[CP2K-user] [CP2K:20256] How to output cell / xyz / force / energy in ENERGY_FORCE job?

[FX Coudert]

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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