[Wien] LDA+U and Bandstructure

[Dieter Schotte]

Dear Gerhard Fecher,

intuitively it seems clear to me, what happened.
You had to repeat the calculation for the special
k-values to get the energy values for the spaghetti-plot.
You took the potentials determined previously, but
forgot here the U? This could explain the discrepancy
between the band structure and the density of states.

Dieter Schotte


Am 07.01.2005 um 18:58 schrieb fecher:

> Dear colleagues
> 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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