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CO on Ni 111 surface

Adsorbtion of a CO molecule at the top site of a Ni (111) surface.

Input

POSCAR

Ni - (111) + CO on-top
3.53
.70710678  .0000000  .000000
-0.35355339 0.6123724  .000000
.000000    .000000  5.1961524
5 1 1
selective dynamics
direct
.00000000   .00000000   .00000000  F  F  F
.33333333   .66666667   .11111111  F  F  F
.66666667   .33333333   .22222222  F  F  F
.00000000   .00000000   .33333333  T  T  T
.33333333   .66666667   .44444444  T  T  T
.33333333   .66666667   .54029062  T  T  T
.33333333   .66666667   .60298866  T  T  T

• CO molecule put above surface atom "on-top".
• ${\displaystyle z_{{{\mathrm {C}}}}=(.540-.444)\cdot 5.196\cdot 3.53\approx 1.76}$ ${\displaystyle \AA }$.
• ${\displaystyle d_{{{\mathrm {CO}}}}=(.603-.540)\cdot 5.196\cdot 3.53\approx 1.16}$ ${\displaystyle \AA }$.

INCAR

  ISTART = 0
ICHARG = 2

general:
SYSTEM = CO adsorption on Ni(111)
ENMAX  = 400
ISMEAR =    2  ; SIGMA = 0.2
ALGO= Fast
EDIFF = 1E-6

dynamic:
NSW=100
POTIM = 0.2
IBRION = 1


KPOINTS

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


Calculation

• Two additional atom types (C and O) in the calculations: append C and O potentials to the POTCAR file.