[Wien] Band gap(Wien2k)

[Florent Boucher]

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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>   


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