[CP2K-user] [CP2K:13013] Pseudopotential Energy

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 25 10:00:16 UTC 2020


CP2K energies include all terms depending on the valence density,
no constant atomic energy is added/subtracted.

See the base publications for a detailed definition.

This means that total energies depend strongly on the pseudo potentials used.


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: "Nicholas Winner" 
Sent by: cp... at googlegroups.com
Date: 03/24/2020 08:35PM
Subject: [CP2K:13013] Pseudopotential Energy

Does CP2K subtract away the pseudopotential energy when calculating total energy in an SCF cycle? 

So the actual total energy would then be the reported total energy minus the sum of the pseudopotential energies? 

I think I read somewhere on this forum that it does not, but cannot seem to find it.

Thanks for the help,
Nick Winner  
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