[CP2K-user] [CP2K:19259] Re: Wannier localisation in external electric field

cp2k holiaei2 at illinois.edu
Tue Sep 19 01:42:24 UTC 2023

Hello Rajorshi,

Could you find an answer to your question? If yes, would you please share 
it here?

Thank you!

On Monday, July 11, 2022 at 2:02:17 PM UTC-5 Rajorshi Chattopadhyay wrote:

> Hello all,
> I am trying to do Wannier localisation of liquid water at ambient 
> conditions in a constant external electric field in order to calculate 
> molecular polarizabilities. Accordingly, I extract a few snapshots from the 
> production simulation and do Wannier localisation of these configurations 
> using REFTRAJ. I find that there are two ways of applying electric fields 
> in cp2k, &EXTERNAL_POTENTIAL and &EFIELD. Which of these two can be used 
> here ?
> Since, by using REFTRAJ, I am doing static calculations, I thought that 
>  &EXTERNAL_POTENTIAL should be used in my case. Accordingly, I have added 
> the following part in my input script : 
>      UNITS au_pot au_pot au_pot
>      VALUES 0 0 0.001
> Does this apply a constant electric field of magnitude 0.001 au_units in 
> the z direction ?
> I could not find any tutorial where the application of 
>  &EXTERNAL_POTENTIAL has been shown. I thank you in advance for your help 
> and suggestions. 
> -- 
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/575cc5b0-928e-4602-a019-91d79691e5b2n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230918/1d3fbe3e/attachment.htm>

More information about the CP2K-user mailing list