[CP2K-user] [CP2K:13522] Automatically neutralize a charged system in the SP calculation

[hut... at 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... 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: "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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