[CP2K-user] Printing the Dipole moment of a trajectory

[Ignacio Suárez Martín]

Hi,

I am interested in running BOMD trajectories. During the trajectories, I am 
very interested in keeping track of the dipole moment.

I thought it was something I could get in the DFT section:

&DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
   &PRINT
    &MOMENTS
     &EACH
      MD 1
     &END EACH
    &END MOMENTS
   &END PRINT
...
&END DFT

but the dipole is printed in the general output file. I would like that 
CP2K generated an extra file with the dipole moment along with the 
different steps of the trajectory, something similar to the typical .xyz or 
.ener files.

I have checked the manual many times but I have not been successful. Any 
help would be very appreciated.

Have a nice day,
Ignacio.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200929/ba7acfde/attachment.htm>