[CP2K:9180] adding charge to surface

[hut... at chem.uzh.ch]

Hi

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.

 CP2K_INPUT / FORCE_EVAL / DFT / CHARGE

regards

Juerg
--------------------------------------------------------------
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
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-----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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