[Pw_forum] Fermi Energy of Cu

[Jennifer Wohlwend]

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: ttduyle at 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.

 
 		 	   		  

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