[CP2K-user] about QS / DDAPC_RESTRAINT

Sun Geng gengs... at gmail.com
Wed Jan 20 20:53:23 UTC 2021

Dear CP2K users,
Is there any rule of thumb for choosing the CDFT vs DDAPC_RESTRAINT under 
They seem to be very similar in the purpose, but DDAPC_RESTRAINT is much 
easier to set up (only a few parameters).
Can someone give a few high-level comments? In particular, if I want to get 
the localized hole in an exemplary Ag2O oxide.
Thank you very much in advance.

Best Regards,
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