print electric field for each atom

[Fangyong Yan]

Hi,

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

Fangyong

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Fangyong Yan"
Sent by: cp...@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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[Fangyong Yan]

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

Thank you!

Fangyong

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