CO on Ni 111 surface

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Task

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".
$z_{\mathrm{C}}=(.540-.444)\cdot 5.196 \cdot 3.53 \approx 1.76$ $\AA$ .
$d_{\mathrm{CO}}=(.603-.540)\cdot 5.196 \cdot 3.53 \approx 1.16$ $\AA$ .

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.

The sample output for the forces should look like the following:

POSITION                                       TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
     0.00000      0.00000      0.00000         0.000000      0.000000      0.175780
     0.00000      1.44112      2.03805         0.000000      0.000000     -0.104008
     1.24804      0.72056      4.07609         0.000000      0.000000     -0.036305
     0.00000      0.00000      6.10852         0.000000      0.000000     -0.083336
     0.00000      1.44112      8.15366         0.000000      0.000000      0.009539
     0.00000      1.44112      9.90873         0.000000      0.000000      0.011228
     0.00000      1.44112     11.06339         0.000000      0.000000      0.027102
-----------------------------------------------------------------------------------
   total drift:                               -0.000093     -0.000213      0.019852

Small outward relaxation of surface due to adsorption: Failed to parse (Conversion error. Server ("cli") reported: "[INVALID]"): {\displaystyle \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % } .