[CP2K:8468] Average electrostatic potential

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Dec 6 18:31:18 CET 2016


Hi

have a look at
 
CP2K_INPUT / FORCE_EVAL / DFT / PRINT / V_HARTREE_CUBE

Then you have to post process the cube file.

regards

Juerg
--------------------------------------------------------------
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
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Soumya Ghosh 
Sent by: cp... at googlegroups.com
Date: 12/06/2016 06:25PM
Subject: [CP2K:8468] Average electrostatic potential

Hi,
Can u calculate the average electrostatic potential as function of distance, let's say in the direction normal to the surface, with CP2K?



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