[Wien] Bandstructure not matching DOS

[Moises Iglesias Gonzalez]

Dear Dr. Andersen:

  Thanks for your quick answer.


> Did you input the correct Fermi energy to Spaghetti?

  The value we are using is taken from the case.scf. 

> If yes, we need some more information... conducting how? Just a few 
> bands crossing the Fermi level, or did the gap disappear?

  Although there are not many bands crossing Fermi level, this corresponds
to non-zero occupation in the Fermi level, and that's not what we find in
the DOS plots, so perhaps something was missing in the calculations or we
are making something wrong. We can send you the postscript file with DOS
or bandstructure if it's helpful.

 Any other suggestion?. 

 Thanks again.

Best regards.
M. Iglesias

> 
> >We are currently developing some LDA+U calculations on a semiconductor
> >using WIEN2k_03. After convergence with RKm=7 and 60 points (IBZ), we
> >tried to calculate DOS and bandstructures. DOS curves look fine
> >(semiconductor) but when doing bandstructure, we find conducting
> >behaviour. 
> >

--
Moises Iglesias (Ph.D. Student)     Electromagnetism-Applied Physics 
34-981-563100 Ext: 14020      15706 Santiago de Compostela-A Corunha (Spain) 
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