How to apply DFT + U in CP2K
samuel.a... at student.ethz.ch
Wed Dec 10 08:00:31 UTC 2014
1. yes, the U value is specified at FORCE_EVAL&SUBSYS&KIND&DFT_PLUS_U
therefore it can be different for each kind of atom.
2. yes, create two different names for the atoms, they can still have the
3. Just write the same value in the kind section for the O as you write in
the kind section for the Fe atom.
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