Thank you for your reply, I guess I thought that, for metals, the printed Ef was accurate and was not simply an absolute energy.
From: ttdu...@gmail.com Date: Tue, 14 May 2013 15:39:01 -0400 To: pw_forum at pwscf.org Subject: Re: [Pw_forum] Fermi Energy of Cu Hi, The absolute value of energy level is meaning less, depending on how the zero level is defined. You should, thus, calculate and compare work functions or any other quantities that are the differences between energy levels. Best,D.---------------------------------------------------- Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Tue, May 14, 2013 at 2:49 PM, Jennifer Wohlwend <jen7182 at hotmail.com> wrote: I'm running a simple example using Cu and the Fermi energy listed is about double that in the literature; mine: 13-15 eV (depending on pp). I've tried the suggestions concerning increasing nbnd and cutoff energy as well as reducing the mixing coefficient and using all of the different pps on the site. I'm using espresso-4.0.3 (in order to run epw.x) but have also checked w/ 5.0.1 and get the same issue. My input is below: &control calculation='scf', prefix='Cu', pseudo_dir = 'pp/', outdir='./', tprnfor = .true., tstress = .true., / &system ibrav = 2 , celldm(1) = $lp, nat= 1 , ntyp = 1 , ecutwfc = 80.0, ecutrho = 800.0, occupations = 'smearing', smearing = 'cold', nbnd = 22, degauss = 0.005 / &electrons mixing_beta = 0.1 conv_thr = 1.0d-8 / ATOMIC_SPECIES Cu 63.55 Cu.pbe-d-rrkjus.UPF ATOMIC_POSITIONS crystal Cu 0.000000000 0.000000000 0.000000000 K_POINTS AUTOMATIC 16 16 16 0 0 0 Is there something I'm missing here or is the Fermi energy output not what I think it is...I apologize in advance if this is something obvious that I've overlooked. Thank you, J. Wohlwend Universal Tech. Corp. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130514/94e8ab0e/attachment.html
