convergence strategy for open-shell system

luju... at gmail.com luju... at gmail.com
Thu Nov 9 17:23:37 CET 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
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