[Wien] LDA+U and Bandstructure

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Sun Jan 9 11:28:47 CET 2005


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
> 
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                                      P.Blaha
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