Automatically neutralize a charged system in the SP calculation

[Tong Zhu]

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

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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To: "cp2k" <cp...@googlegroups.com>
From: "Tong Zhu"
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Date: 06/15/2020 03:59AM
Subject: [CP2K:13522] Automatically neutralize a charged system in the SP calculation

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[Tong Zhu]

Dear Prof. Hutter,

Thank you very much!

Best,

Tong

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

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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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