[Wien] Why Fermi energy is in the middle of the band gap?

[Joey Davis]

                    Dear Blaha and Marks:
 
Thank you very much for your help.  I made a mistake in my Last Email in the sentence of  “ Fermi 
energy is in the middle of the band gap”. My Fermi energy is 
a little larger than the top of the valence band (0.00427 Ry) . 
When I use the new version of WIEN2K_06.3, I found the 
Fermi energy is  on top of the valence bands.  
 Thanks very much for your answer.  
 
 
 Best Wishes!
 Joey Davis
 
 
 
 
 
 
 
 
 
If you use temperature broadening, this would put E_f in the middle of the  gap.  On Wed, 3 May 2006, Peter Blaha wrote:  > For some older WIEN version it could happen, that due to numerical > rounding EF is  a) at the bottom of the conduction bands > b) a little larger than the top of the valence band (a few mRy). > This should not occur with the latest version. > > I've never seen EF "in the middle of the gap". > > For the bandstructure you have to put EF by hand into case.insp. > Maybe you inserted the wrong EF or the potential (clmsum) was from another > calculation,... or some similar error. > > For the DOS you could set E-Fermi correctly in case.qtl, and you should get > EF from the "bandlimits" in case.scf (unless your DOS calculation uses > a different potential than the scf run.) > > > >> Dear WIEN2K users: >>  When I plot the band structure of pure PbTe with the GGA of Engel-Vosko, >>  which is a "hidden" option (put 25 instead of 13 in case.in0), I found that >> 
 the band gap is about of 0.25ev, but the Fermi energy is in the middle of >>  the band gap. There is the same phenomenon in the DOS picture as it in >>  the band structure picture. >> >>  Could anyone tell me why the Fermi energy is in the middle of the band >>  gap? How can I put the Fermi energy at the top of valence band? >>  My scf cycles with spin orbit coupling is well. >>  My wien version is WIEN2k_05_1020. >> >> >>  Thanks in advance and best wishes >> >>   Joey Davis >> >> >> >> --------------------------------- >> Yahoo! Messenger with Voice. PC-to-Phone calls for ridiculously low rates. > > >                                      P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671             FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/ >
 -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >  Note: if you have an old email address for me, please note that "nwu" has been changed to "northwestern". ----------------------------------------------- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2225 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu http://www.numis.northwestern.edu -----------------------------------------------
 
		
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