[CP2K-user] [CP2K:12267] charged slab calculation: how to modify the valence electron number?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Sep 25 10:25:41 UTC 2019


you can specify with CORE_CORRECTION an additional charge for 
the cores. The electron number you have to change by the 
CHARGE keyword. This can only be done in units of electrons,
no fractional electrons.


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: "Canglang Yao" 
Sent by: cp... at googlegroups.com
Date: 09/24/2019 11:29PM
Subject: [CP2K:12267] charged slab calculation: how to modify the valence electron number?

Dear CP2K users and developers:
I want to charge my vacuum slab model. In order to avoid the charge spreading over the slab, I use the distributed doping method by modifying the nucleus and valence electron number of elements. For 71 Pb atoms, I need 1/71 increase of the nucleus and electron number to introduce an additional charge. No problem with nucleus number with "CORE_CORRECTION", the electron number, however, cannot be changed even if I modify that in GTH_POTENTIAL file. I guess the code does not support a float type of electron number, but not sure with that. Can you give any suggestions for the charged slab calculation?
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