[Wien] Find effective U from -eece files

[Peter Blaha]

Compare the vorb* files from a -eece calculation, with that running x orb in
LDA+U mode;  generated from the same dmatup/dn files.
I guess one could vary U until the vorb-files are almost identical.


Laurence Marks schrieb:
> Does anyone know if there is a way to find the effective U value from
> the -eece files in a hybrid calculation, short of attempting a
> calibration?
> 

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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