[CP2K-user] [CP2K:17302] Wannier localisation in external electric field

[Giuseppe Cassone]

Hi Rajorshi,

since you're dealing with a periodic system, I suggest you use the
&PERIODIC_EFIELD
keyword instead of those you indicated.

Best wishes,
Giuseppe Cassone

On Mon, Jul 11, 2022 at 9:02 PM Rajorshi Chattopadhyay <
rajorshichat at gmail.com> 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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