[Pw_forum] How to get vacuum level

[oulihui666]

Dear pwscf users,
I want to calculate work function, I have got the fermi level, so I must get the vacuum level.
 work = (vacuum level) - (fermi level)

My input file displayed as follows:

(1)scf calculation:

&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='Al',
    pseudo_dir = './',
    outdir='./'
 /
 &system
    ibrav=  0,  nat=11, ntyp= 1,
    ecutwfc =16, 
    occupations='smearing', smearing='methfessel-paxton', degauss=0.01
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
CELL_PARAMETERS cubic
5.41176    0    0
0    5.41176    0
0    0        60.9909 
ATOMIC_SPECIES
Al 13.867     Al.vbc.UPF 
ATOMIC_POSITIONS {angstrom}
Al    0    0    0
Al    1.43189    1.43189    2.025
Al    0    0    4.05
Al    1.43189    1.43189    6.075
Al    0    0    8.1
Al    1.43189    1.43189    10.125
Al    0    0    12.15
Al    1.43189    1.43189    14.175
Al    0    0    16.2
Al    1.43189    1.43189    18.225
Al    0    0    20.25
K_POINTS {automatic}
  8  8 1  0 0 0


(2)Electrostatic potential calculation:

 &inputpp
    prefix  = 'Al'
    outdir = './'
    filplot = 'Al.pot'
    plot_num= 11
 /


(3)macroscopic averages calculation: average.x.

1
Al.pot
1.D0
5000
3
2.95


Finally, I get a output file, column 1: coordinate u, defined over a mesh of npt=5000 points along the direction idir=3, column 2: averaged quantity V, 

column 3: macroscopically averaged quantity V,  I should how to get the vacuum level? any suggestion will be appreciated.

 

Thank you

Lihui Ou


--

======================================
Lihui Ou
PH.D Candidate in Electrochemistry                      
College of Chemistry and Molecular Science            
Wuhan University,430072,Hubei Province,China 
E-mail:oulihui666 at 126.com
======================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081114/8b2c0a69/attachment.html>