[CP2K-user] [CP2K:17301] Wannier localisation in external electric field

Rajorshi Chattopadhyay rajorshichat at gmail.com
Mon Jul 11 19:02:01 UTC 2022

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

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