[Wien] LDA+U and Bandstructure

[Peter Blaha]

You must have done something wrong. Presumable you forgot the -orb
switch when calculating  x lapw1 -band -up -orb

> A Question to +U specialists:
> What is the meaning of the bandstructure in an LDA+U calculation ?
> It seems to me that the bandstructure calculated by spaghetti has nothing to 
> do with the density of states. I observe bands at energies where the DOS 
> exhibits a clear gap.
> Or did I just miss something in the manual ?
> 
> Thanks in advance.
> Ciao Gerhard
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------