[CP2K-user] [CP2K:11352] Atomic forces in a charged unit cell

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Mar 1 09:57:39 UTC 2019


yes, the background charge will change your results. You could
also try to calculate the charged molecule with non-periodic
settings (without background charge).
If there is a real difference for your intended use, I cannot say.


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: "Lucas Koziol" 
Sent by: cp... at googlegroups.com
Date: 03/01/2019 06:04AM
Subject: [CP2K:11352] Atomic forces in a charged unit cell

Hi All,

I'm trying to calculate the  energy/gradients on an OH- molecule in vacuum. I need this because I want to subtract out the intra-molecular force component from the total  force on the same OH- in a condensed phase. I am basically just interested  in the inter-molecular forces in the condensed phase.

There  is a "Charge" keyword in the dft section of the cp2k input file, so the  idea of calculating energy/gradients of OH- in the vacuum seems  legitimate. My question is whether the corresponding background charge that is introduced to overcome the cell non-neutrality will  couple the calculated forces in any undesired way.

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