[Wien] LDA+U

[Peter Blaha]

Check the update remarks on the web.
At some older version there was a bug in LDA+U when the system did not have
inversion symmetry.

Otherwise, are dmats and E-tot identical ?

> 
> 
> Dear Wien-users,
> 
> I have encountered the following problem in my LDA+U calculation. I have a
> compound with a distorted octahedron (compressed along z-axis) with the
> transition metal ion in 3d^2 configuration.
> I used U_eff=U-J as suggested in the userguide and I expected to get
> a fully polarized d_xy orbital which should get pushed down with high U value.
> With WIEN2K'05 version I am not getting this whereas with WIEN2K'03
> version (finite U and J) I get that. I have a non-identity local rotation
> matrix, so I have done the rotation using QTL to project the density of states
> in the global co-ordinate system.
> 
> 
> Thanking you for any help.
> 
> -best regards
> Tulika Maitra
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> Wien at zeus.theochem.tuwien.ac.at
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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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