Ni 111 surface high precision

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Task

Calculation of the adsorption energies and the work function of a Ni (111) surface with high precision.

Input

POSCAR

 fcc (111) surface                      
   3.53000000000000     
     0.7071067800000000    0.0000000000000000    0.0000000000000000
    -0.3535533900000000    0.6123724000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1961523999999999
   Ni
     5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.3333333300000021  0.6666666699999979  0.1111111100000031   F   F   F
  0.6666666699999979  0.3333333300000021  0.2222222199999990   F   F   F
 -0.0000000000000000 -0.0000000000000000  0.3320935940210170   T   T   T
  0.3333333300000021  0.6666666699999979  0.4413539967541983   T   T   T
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

INCAR

 ENMAX = 400
    
general:
  SYSTEM = clean nickel (111) surface
  ISTART = 0
  ICHARG = 2
  ISMEAR = 2 ; SIGMA = 0.2
  ALGO = Fast
  EDIFF = 1E-6
    
special:
  LVHAR = .TRUE.
#  LVTOT = .TRUE.

• Run a single point calculation for the Ni(111) clean surface at a higher cutoff (400eV), which is needed to compute the adsorption energy.
• Potentials for O and C require an energy cut-off of 400eV:
  • Previous calculation for clean cannot be used as reference.
  • Recalculate with same energy cut-off.

KPOINTS

K-Points
0
Monkhorst-Pack
9 9 1
0 0 0

Calculation

Adsorption energies

• Change of cut-off lowers total energy:
  • -25.732 eV (270 eV); -25.737 eV (400 eV).
  • Becomes more important for larger cells.

• The adsorption energy is calculated in the following way:
  • $E_{\mathrm{ads}} = E_{\mathrm{total}} - E_{\mathrm{clean}} - E_{\mathrm{CO}}$.
  • $E_{\mathrm{ads}} = -40.829 + 25.737 + 14.835 = -0.257$ eV.

Work function

• We use this run also to calculate the work-function of Ni(111).

• Use p4vasp to show the planar average of the potential:

• The plot of the planar average of the potential for this example should look like the following:

• Vacuum potential $E^{\mathrm{vac}} = 5.45$ eV.
• Fermi level $\epsilon_{\mathrm{F}} = 0.224$ eV. (from OUTCAR file).
• Work function $\Phi = E^{\mathrm{vac}} - \epsilon_{\mathrm{F}} = 5.23$ eV.

Download

Ni111clean_400eV.tgz

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