<div>Then what's the difference of eigenvalues in <strong>case.scf</strong> (or case.energy, after scf cauculation) and <strong>case.output1</strong> (after "x lapw1 -band") ?</div>
<div>The bandgap might be different for some cases.<br><br> </div>
<div><span class="gmail_quote">2007/5/12, Florent Boucher <<a href="mailto:Florent.Boucher@cnrs-imn.fr">Florent.Boucher@cnrs-imn.fr</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">This seems quite clear from the part of the scf (not pdf) file you sent.<br>The gap is between 7 and 8. Last occupied band is the 7th and first
<br>unoccupied is the 8th. The Fermi level (separation between occupied and<br>unoccupied) is at 0.413517.<br>The band 8 starts at 0.661184Ry and the band 7 finish at 0.413517, so<br>the gap is 0.2477Ry (3.37eV)<br>Regards
<br>Florent<br><br>Udai Pratap Verma a écrit :<br>> Dear Sir,<br>><br>> In response of my problem u have send me a exmple of case.scf file. Here u<br>> have subtract the fermi energy from their next energy band,
i.e. (12 -13 ).<br>> I am sending u my file case.pdf . please suggest me what should be our band<br>> gap my guess say it should be near about 3.3 eV in case of AlN, band<br>> position is ( 8 - 7) is it ok. Waiting for your suggestion.
<br>><br>> Thanks in advance<br>><br>><br>> NUMBER OF KPOINTS: 73<br>><br>> :GMA : POTENTIAL AND CHARGE CUTOFF12.00 Ry**.5<br>><br>> Insulator, EFinconsistency corrected<br>><br>> Bandranges (emin emax):
<br>><br>> :BAND : 1 4.139796 4.139028<br>><br>> :BAND : 2 4.139372 4.138962<br>><br>> :BAND : 3 4.139232 4.138962<br>><br>> :BAND : 4 0.688601 0.485808<br>><br>> :BAND : 5 0.017401 0.413517
<br>><br>> :BAND : 6 0.137646 0.413517<br>><br>> :BAND : 7 0.220705 0.413517<br>><br>> :BAND : 8 0.661184 0.998089<br>><br>> :BAND : 9 1.050611 1.340009<br>><br>> :BAND : 10 1.236141 1.447538
<br>><br>> :BAND : 11 1.236141 1.576948<br>><br>> :BAND : 12 1.415032 1.769892<br>><br>> Energy to separate low and high energystates: 0.06740<br>><br>> :NOE : NUMBER OF ELECTRONS = 14.000<br>><br>
> :FER : F E R M I ENERGY(TETRAH.M.)= 0.41352<br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at
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