<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear Tram,</span></div><div><span> For you to get fermi energy from your scf calculation, you need to set you 'occupation=smearing', and they</span></div><div><span>the type of smearing you want to use follow with 'degauss value'. With all this in place you will get the fermi </span></div><div><span>energy.</span></div><div><br><span></span></div><div><span>Regards,<br></span></div><div> </div><div>Adetunji Bamidele Ibrahim<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.<br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Tram Bui
<trambui@u.boisestate.edu><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Thursday, October 27, 2011 11:05 PM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] Fermi energy from scf calculation<br></font><br><div id="yiv1305729136"><div>Dear Everyone,</div>
<div> 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?<br clear="all">
<br>Regards,</div>
<div><br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a rel="nofollow" ymailto="mailto:trambui@u.boisestate.edu" target="_blank" href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a><br><br></div>
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