[CP2K-user] Can cp2k implement the self consistent method for determining U?
robinz... at gmail.com
robinz... at gmail.com
Mon Dec 10 12:43:20 UTC 2018
Dear cp2k users
I'm now studying the system of hematite and LaNiO3 both of which need
be augmented by DFT+U calculation.
The effective U is often obtained from fitting the experimental
parameter, however, I noticed that some methods can determine U from self
consistent approach.
For example, the linear response method developed by Matteo
Cococcioni [1]
Can cp2k determine U from this approach?
Also, I noted the subsection of ENFORCE OCCUPATION in KIND section.
Does that section enforce the localized electron in specific atom?
Best wishes
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