<div dir="ltr"><div class="gmail_extra">Hi,</div><div class="gmail_extra"><br></div><div class="gmail_extra">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. </div>
<div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Best,</div><div class="gmail_extra">D.</div><div class="gmail_extra"><br clear="all"><div>----------------------------------------------------<br>
Duy Le<br>Postdoctoral Associate<br>Department of Physics<br>University of Central Florida.<br>Website: <a href="http://www.physics.ucf.edu/~dle" target="_blank">http://www.physics.ucf.edu/~dle</a></div>
<br><br><div class="gmail_quote">On Tue, May 14, 2013 at 2:49 PM, Jennifer Wohlwend <span dir="ltr"><<a href="mailto:jen7182@hotmail.com" target="_blank">jen7182@hotmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr">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:<br>
&control<br> calculation='scf',<br> prefix='Cu',<br> pseudo_dir = 'pp/',<br> outdir='./',<br> tprnfor = .true.,<br> tstress = .true.,<br> /<br> &system<br> ibrav = 2 ,<br>
celldm(1) = $lp,<br> nat= 1 ,<br> ntyp = 1 ,<br> ecutwfc = 80.0,<br> ecutrho = 800.0,<br> occupations = 'smearing',<br> smearing = 'cold',<br> nbnd = 22,<br> degauss = 0.005<br>
/<br> &electrons<br> mixing_beta = 0.1<br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br> Cu 63.55 Cu.pbe-d-rrkjus.UPF<br>ATOMIC_POSITIONS crystal<br>Cu 0.000000000 0.000000000 0.000000000<br>K_POINTS AUTOMATIC<br>
16 16 16 0 0 0<br><br>
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.<br>
Thank you,<br>
J. Wohlwend<br>
<br>
Universal Tech. Corp.<br>
<br> </div></div>
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