[Wien] Band gap(Wien2k)

[ARIN CHURCH]

Then what's the difference of eigenvalues in *case.scf* (or case.energy,
after scf cauculation) and *case.output1* (after "x lapw1 -band") ?
The bandgap might be different for some cases.


2007/5/12, Florent Boucher <Florent.Boucher at cnrs-imn.fr>:
>
> This seems quite clear from the part of the scf (not pdf) file you sent.
> The gap is between 7 and 8. Last occupied band is the 7th and first
> unoccupied is the 8th. The Fermi level (separation between occupied and
> unoccupied) is at 0.413517.
> The band 8 starts at 0.661184Ry and the band 7 finish at 0.413517, so
> the gap is 0.2477Ry (3.37eV)
> Regards
> Florent
>
> Udai Pratap Verma a écrit :
> > Dear Sir,
> >
> > In response of my problem u have send me a exmple of case.scf file. Here
> u
> > have subtract the fermi energy from their next energy band,  i.e. (12
> -13 ).
> > I am sending u my file case.pdf . please suggest me what should be our
> band
> > gap my guess say it should be near about 3.3 eV in case of AlN, band
> > position is ( 8 - 7) is it ok. Waiting for your suggestion.
> >
> > Thanks in advance
> >
> >
> > NUMBER OF KPOINTS: 73
> >
> > :GMA : POTENTIAL AND CHARGE CUTOFF12.00 Ry**.5
> >
> > Insulator, EFinconsistency corrected
> >
> >   Bandranges (emin emax):
> >
> >  :BAND : 1  4.139796 4.139028
> >
> > :BAND : 2  4.139372 4.138962
> >
> > :BAND : 3  4.139232 4.138962
> >
> > :BAND : 4  0.688601 0.485808
> >
> > :BAND : 5  0.017401 0.413517
> >
> > :BAND : 6  0.137646 0.413517
> >
> > :BAND : 7  0.220705 0.413517
> >
> > :BAND : 8  0.661184 0.998089
> >
> > :BAND : 9  1.050611 1.340009
> >
> > :BAND : 10 1.236141 1.447538
> >
> > :BAND : 11 1.236141 1.576948
> >
> > :BAND : 12 1.415032 1.769892
> >
> > Energy to separate low and high energystates: 0.06740
> >
> > :NOE : NUMBER OF ELECTRONS = 14.000
> >
> > :FER : F E R M I ENERGY(TETRAH.M.)= 0.41352
> >
> > _______________________________________________
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> >
> >
>
>
> --
> -------------------------------------------------------------------------
> | Florent
> BOUCHER                    |                                    |
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