Dear vega, The "Fermi energy" is the highest occupied energy, and for an insulator this is the valence band maximum. Just plot the DOS or the bands and look for the gap and your "Fermi energy" is at the bottom of the gap. Alternatively, for insulators make sure you have occupations='fixed' and search your scf output file for "highest occupied" or "lowest unoccupied". If these are not listed you would need to run an nscf calc *using a k-point grid that samples the complete BZ (usually the same as your scf calc, or more dense if you want)* with an increased nbnd (larger than the number of valence electrons) so that some conduction band levels are also calculated.
Cheers, J. D. ************************************ J. D. Burton, Ph.D. jlz101 at unlserve.unl.edu University of Nebraska Lincoln Physics and Astronomy Office Ph. (402) 472 2499 213C Ferguson Hall ************************************ "The job of a scientist is to generate wrong ideas as fast as possible." -- Murray Gell-Mann -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of vega Sent: Thursday, August 14, 2008 11:51 AM To: PWSCF Forum Subject: Re: [Pw_forum] fermi level Dear all, > 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. could anyone can help me. vega ============================================================== Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
