[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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