[CP2K-user] Dipole Moment with Berry Phase method

Hossam Elgabarty hossam.... at gmail.com
Tue Jul 14 16:59:10 UTC 2020

Dear Nt,

Do you know if it is possible not to us Berry Phase?  Or to do a conversion 
> subsequently?  Thank you for any advice.

Yes, check out this section of the input manual:

CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / EFIELD 

You cannot do a "conversion" subsequently after the simulation, you have to 
run new simulations.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200714/a277b655/attachment.htm>

More information about the CP2K-user mailing list