[Pw_forum] Fermi Energy of Cu

Jennifer Wohlwend jen7182 at hotmail.com
Tue May 14 20:49:43 CEST 2013


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.
  		 	   		  
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