[Pw_forum] Two vacuum energies with dipole correction

[Ali KACHMAR]

Hi,

In general, you have to take the corrected average electrostatic potential at the vacuum level with the dipole layer correction. 
What's relevant is to report please the workfunction value you get for Ni(111). If you have converged all the your input parameters you should get something close to the workfunction experimental value which is around 5.1-5.3 eV

Could you please report the workfunction value for Ni(111)?

1) without mixing_mode and without dipole layer correction?
2) with mixing_mode and without dipole layer correction?

Best regards,
Ali Kachmar
Date: Sat, 13 Apr 2013 17:45:07 +0530
From: niharikaj at students.iiserpune.ac.in
To: pw_forum at pwscf.org
Subject: [Pw_forum] Two vacuum energies with dipole correction

Hello,
I need to calculate the work function of Ni(111) slab. 

So I am doing the calculations by including the dipole correction so as to identify the vacuum level .
Please find the input file at the end.



But with the correction I see a step in the vacuum region in the electrostatic potential plot of around 0.2 eV 
and I am unable to decide which of the two vacuum energies should I use to calculate the work function and why. 



&control
    calculation = 'relax'
    prefix='Ni-dipcorr',
    tprnfor = .true.
    pseudo_dir = '.',
    outdir='.'
    wf_collect=.true.
    tefield=.true.


    dipfield=.true.

  /
 &system
    ibrav= 0,
    nat= 6, ntyp= 1,
    ecutwfc =35
    ecutrho =360,
    occupations='smearing',
    smearing='mv',
    degauss=0.01,


    nspin=2
    starting_magnetization(1)=1.0
    emaxpos=0.6
    eopreg=0.05
    eamp=0
    edir=3
/
&electrons
   conv_thr =  1.0d-8
   mixing_beta = 0.2
   mixing_mode='local-TF'



/
&IONS
/
ATOMIC_SPECIES
   Ni  58.6931 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS (angstrom)
Ni       0.000000000   0.000000000   0.000000000    0   0   0
Ni       2.779543930  -0.744776550   2.034767380    0   0   0


Ni       1.389771960  -0.372388280   4.069534750    0   0   0
Ni       0.000000000   0.000000000   6.100912698
Ni       2.779543930  -0.744776550   8.127474042
Ni       1.389771889  -0.372388192  10.129931733



K_POINTS {automatic}
   12 12 1 1 1 1
CELL_PARAMETERS {hexagonal}
    3.330000000   -3.330000000  0.00000000
    4.54886459   1.218864589  0.00000000
    0.0000000000    0.0000000000   50.0

Regards, 


Niharika Joshi
Project student,
Department of Physics, IISER, Pune,


India.



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