No, it depends on smearing scheme used in the calculation! 2008/8/15 wangxinquan <wangxinquan at tju.edu.cn>
> >Dear all, > Dear vega, > > Fermi energy is written in output whenever it is calculated, that is in > > any scf calculations for metals. > > > >How about the case for semi-conductors like TiO2? When calculations for TiO2 > > >was achieved, I can't find any information about Fermi energy in my output > >file. > You could search the key words "the Fermi energy is" in your output > file. It > mostly lies above the "total energy" term of the last BFGS convergence. > > Best regards, > XQ Wang > > ===================================== > > X.Q. Wang > > wangxinquan at tju.edu.cn > > School of Chemical Engineering and Technology > > Tianjin University > > 92 Weijin Road, Tianjin, P. R. China > > tel:86-22-27890268, fax: 86-22-27892301 > > ===================================== > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080815/a8aeca9b/attachment.htm
