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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Hi,<o:p></o:p></p><p class=MsoNormal>We are computing the formation energies of charged defects in supercells. We are referring to Lany and Zunger, Phys. Rev. B 78, 235104 (2008) Eq. (1).<o:p></o:p></p><p class=MsoNormal>The Fermi energy used here is defined as Ev (valence band maximun) + delta E Fermi ; i.e. is defined with respect the valence band maximum. <o:p></o:p></p><p class=MsoNormal>The system we are working with is an insulator, and we are using occupations=’smearing’ with degauss =1d-20 in order to have the Fermi Energy written in the log file.( Please, tell me if we are doing something wrong here!)<o:p></o:p></p><p class=MsoNormal>The question is: the Fermi Energy that I read in the log file, is defined respect to what? Is it already the Fermi Energy defined in the article by Zunger?<o:p></o:p></p><p class=MsoNormal>Thanks,<o:p></o:p></p><p class=MsoNormal>Regards<o:p></o:p></p><p class=MsoNormal>Valentina<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>Valentina Dellacą<br>Group Materials Labs<br>PA&CT – Materials CAE Development & Virtual Analysis <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'><br> <br>Centro Ricerche Fiat S.C.p.A.<br></span><span lang=IT style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>Sede legale e amministrativa: Strada Torino, 50<br>10043 Orbassano (TO), Italia<br>Tel +39 011 9083138<br>Fax +39 011 9083666<br><br></span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'><a href="http://www.crf.it"><span lang=IT style='color:blue'>www.crf.it</span></a></span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'> <span lang=IT><o:p></o:p></span></span></p><p class=MsoNormal><span lang=IT><o:p> </o:p></span></p></div></body></html>