[Wien] Band gap(Wien2k)

Udai Pratap Verma upv at airtelbroadband.in
Sat May 12 22:59:03 CEST 2007


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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