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

Canglang Yao yaoca... at gmail.com
Thu Sep 26 15:09:02 UTC 2019

Thank you so much Prof. Hutter,
will the CHARGE keyword automatically trigger a neutralizing background 
charge, conflicting with CORE_CORRECTION command?

在 2019年9月25日星期三 UTC-4上午6:25:44,jgh写道:
> Hi 
> 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. 
> regards 
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Canglang Yao" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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? 
> Best 
> Canglang   
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