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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Mar 13 16:51:45 UTC 2020


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.


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


I know CP2K can print electric field gradient for each atom, but can CP2K print electric field for each atom? Thanks!

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