[CP2K:9180] adding charge to surface

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jun 30 10:01:12 UTC 2017


in QM you can only change the total charge. QM will then determine
where the charges go.

Use the CHARGE keyword to set the charge in CP2K.



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: CP2K user 
Sent by: cp... at googlegroups.com
Date: 06/30/2017 11:53AM
Subject: [CP2K:9180] adding charge to surface

Dear all,
I was wondering, is there a practical way to add charge to the surface in DFT calculations by using CP2K? 


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