[CP2K-user] [CP2K:13523] Automatically neutralize a charged system in the SP calculation

[Tong Zhu]

Dear Prof. Hutter,

Thank you very much!

Best,
Tong

<hut... at chem.uzh.ch> 于2020年6月15日周一 下午4:38写道：

> Hi
>
> charged periodic systems always have a compensating uniform
> background charge in CP2K. This is by default, nothing to be
> specified in the input.
>
> regards
>
> 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: "Tong Zhu"
> Sent by: cp... at googlegroups.com
> Date: 06/15/2020 03:59AM
> Subject: [CP2K:13522] Automatically neutralize a charged system in the SP
> calculation
>
> Dear all，
>
> We want to perform single-point calculation for a charged periodic system.
> However, the system is too small that we don't want to add explicit
> neutralized charges.  Can CP2K apply a homogeneous neutralizing background
> charge with opposite sign in the cell automatically?
>
> Thank you very much for your help!
>
> Best,
> Tong
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-- 
Tong Zhu
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State Key Laboratory of Precision Spectroscopy
& Department of Physics,
East China Normal University, Shanghai 200062, China
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朱通
华东师范大学物理系 精密光谱国家重点实验室
上海市普陀区中山北路3663号华东师范大学
邮编：200062
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