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

[Ignacio Suárez Martín]

Thanks so much Matt!
El jueves, 1 de octubre de 2020 a las 10:51:18 UTC+2, Matt W escribió:

>
> 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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