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

[cp2k]

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 : 
>
>
> &EXTERNAL_POTENTIAL
>
>      FUNCTION A*X+B*Y+C*Z
>
>      PARAMETERS A B C
>
>      UNITS au_pot au_pot au_pot
>
>      VALUES 0 0 0.001
>   &END EXTERNAL_POTENTIAL
>
> 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
>
>

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