[CP2K:9319] Regarding BOMD run of charged system
tku... at gmail.com
Tue Aug 22 13:43:50 UTC 2017
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.
> 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.
> 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>
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com <mailto:cp2k+uns... at googlegroups.com>.
> To post to this group, send email to cp... at googlegroups.com <mailto:cp... at googlegroups.com>.
> Visit this group at https://groups.google.com/group/cp2k <https://groups.google.com/group/cp2k>.
> For more options, visit https://groups.google.com/d/optout <https://groups.google.com/d/optout>.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user