[CP2K-user] [CP2K:11007] Printing electrostatic potential with GAPW

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Dec 6 13:17:19 UTC 2018


the electrostatic potential in GAPW is calculated from several
different parts. The plane wave grid part used in GPW and printed
in V_HARTREE is only one of them. The separation between the different parts
is somewhat dynamic and it would not make sense to only output one term.
Check the GAPW (and PAW) literature for more information.


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: "Soumya Ghosh" 
Sent by: cp... at googlegroups.com
Date: 12/04/2018 02:27PM
Subject: [CP2K:11007] Printing electrostatic potential with GAPW

Dear Developers,

I have a naive question. I was wondering why electrostatic potential (V_HARTREE) is printed only for GPW but not with GAPW. Is it something that has not yet been implemented or is it not meaningful to print this quantity? Please let me know.  
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