convergence strategy for open-shell system
luju... at gmail.com
luju... at gmail.com
Thu Nov 9 16:23:37 UTC 2017
Dear all,
Now I run the hydration of transition metal ion, some of which are open
shell system. I find it is very hard to converge for these metal ion system
in each step of MD. So can anyone give me some suggetion for convergence in
CP2K for such open-shell system?
Best regards,
Junbo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171109/1a32596c/attachment.htm>
More information about the CP2K-user
mailing list