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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130514/f30bd454/attachment.html