[CP2K-user] [CP2K:11959] Print EXTERNAL_POTENTIAL_CUBE file (CP2K 5.1)

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jul 11 07:46:48 UTC 2019


this keyword is for printing an external potential that has been
defined in the section DFT%EXTERNAL_POTENTIAL (see the manual).
If you don't have such a potential, nothing will be printed.
So, you assumption is wrong.


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: "Udit" 
Sent by: cp... at googlegroups.com
Date: 07/10/2019 06:20PM
Subject: [CP2K:11959] Print EXTERNAL_POTENTIAL_CUBE file (CP2K 5.1)

I'm trying to print the EXTERNAL_POTENTIAL_CUBE file but there is no CUBE file being printed. I don't quite know what is going wrong as I don't encounter this problem when running the same script to print other CUBE files such as HARTREE_CUBE or TOT_DENSITY_CUBE. Has anyone encountered this issue?

Additionally, I assume external potential, here, refers to the Coulombic interaction between the nuclei and electrons. Am I correct?  
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