[CP2K:9321] Regarding BOMD run of charged system

luju... at gmail.com luju... at gmail.com
Sat Nov 4 17:00:12 CET 2017


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 
> <javascript:>> 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 <javascript:>>:
>>
>> 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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