[Pw_forum] Fermi Energy of Cu

[Duy Le]

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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