[CP2K-user] [CP2K:15057] How do you create an electric field ?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Apr 1 12:17:56 UTC 2021


you can define a ghost atom with a charge and no basis functions.
This way you can define point charges or smeared charges by using
a local pseudopotential.
However, this will most likely not work for tight-binding Hamiltonians.

BTW, there are several methods for applying local or periodic e-fields.


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: "Evelyn Navarro" 
Sent by: cp... at googlegroups.com
Date: 04/01/2021 10:29AM
Subject: [CP2K:15057] How do you create an electric field ?


I want to create an electric field by applying an electric charge to some of the atoms in the model.But I did not find the relevant keywords, whether there are these functions.

Best wishes,  
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