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

[Matt W]

Hello,

in all print sections you can provide a filename to have the output dumped 
to:

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html#FILENAME

Matt
On Wednesday, September 30, 2020 at 6:58:54 AM UTC+1 ig.... at gmail.com 
wrote:

> 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.
>
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