[CP2K:9319] Regarding BOMD run of charged system

Thomas Kühne tku... at gmail.com
Tue Aug 22 15:43:50 CEST 2017


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 <rakes... 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 <http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm>
> 
> 
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