[CP2K-user] [CP2K:16865] scf cannot converged after plus U for Fe3O4 slab model

Fan Tian lesite2009 at gmail.com
Sun Apr 17 13:05:48 UTC 2022


Dear, 
I am doing a geometry optimization of a Fe3O4 slab model. With no U applied 
in the calculation, it converged very well. but when plus U, the scf energy 
fluctuated strongly. Is there some errors in my input file? Any suggestion 
is appreciated.
The following is the input file:

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