[CP2K:9624] Regarding BOMD run of charged system

hut... at chem.uzh.ch hut... at chem.uzh.ch
Sun Nov 5 21:15:22 CET 2017


Hi

CP2K assigns automatically a background charge (uniform) for all
charged systems that are defined within periodic boundary conditions.

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: luju... at gmail.com
Sent by: cp... at googlegroups.com
Date: 11/04/2017 05:00PM
Subject: Re: [CP2K:9624] Regarding BOMD run of charged system

Dear Rakesh,
    Do you know how to solve this problem? Should we need to neutralize the system?
    Best regards,
    Junbo


在 2017年8月26日星期六 UTC+8下午5:24:25,Rakesh Pant写道:
Dear Thomas,

Can you give any example of how it is done? Suppose I want to simulate hydronium ion in bulk water, then how should I implement uniform background charge.

Thanks
Rakesh



             
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On Tue, Aug 22, 2017 at 7:13 PM, Thomas Kühne <tku... at gmail.com> wrote:
Dear Rakesh, 

no, it’s your responsibility. Please have a look at the keyword 
CHARGE within the FORCE_EVAL/DFT section to set the 
correct compensating uniform background charge. 

Best, 
Thomas

Am 22.08.2017 um 10:58 schrieb Rakesh Pant <rake... at students.iiserpune.ac.in>:
Dear all,

Is there any way to take care of charged systems, or we can simply perform BOMD run of charged systems as it is done for neutral system. Do we need to have a background charge or it is taken care by the cp2k code.


Thanks
Rakesh

-- 
Rakesh Pant/राकेश पंत
Research Fellow/अनुसंधान फेलो
Indian Institute of Science Education and Research (IISER)
भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान
Pune-411008, India/ पुणे - ४११००८, भारत 
Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm

 

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-- 
Rakesh Pant/राकेश पंत
Research Fellow/अनुसंधान फेलो
Indian Institute of Science Education and Research (IISER)
भारतीय विज्ञान शिक्षा एवं अनुसंधान संस्थान
Pune-411008, India/ पुणे - ४११००८, भारत 
Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm

    
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