Dear Tram, ? For you to get fermi energy from your scf calculation, you need to set you 'occupation=smearing', and they the type of smearing you want to use follow with 'degauss value'. With all this in place you will get the fermi? energy.
Regards, ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. ________________________________ From: Tram Bui <tram...@u.boisestate.edu> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Thursday, October 27, 2011 11:05 PM Subject: [Pw_forum] Fermi energy from scf calculation Dear Everyone, ???? I have told that the scf calculation would give out the Fermi energy, Ef,?of?a material?system. I have done some nscf, relax and vc-relax calculations for the same material?as well. I was able to obtain the Ef on other calculation but not on the scf calculation. would you give me some information on why it was the case? Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111027/95044750/attachment-0001.htm
