[CP2K-user] [CP2K:12970] print electric field for each atom

Fangyong Yan fyya... at gmail.com
Fri Mar 13 16:57:49 UTC 2020


 I will try to follow your advice and see how it works.
Thank you!

Fangyong

On Fri, Mar 13, 2020 at 12:51 PM <hut... at chem.uzh.ch> wrote:

> Hi
>
> there is no direct way to do this available.
> However, you can get the electric field as a cube file and then
> interpolate the grid values for the atomic positions.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Fangyong Yan"
> Sent by: cp... at googlegroups.com
> Date: 03/12/2020 10:35PM
> Subject: [CP2K:12970] print electric field for each atom
>
> Hi,
>
> I know CP2K can print electric field gradient for each atom, but can CP2K
> print electric field for each atom? Thanks!
>
> Fangyong
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