CO on Ni 111 surface

Description: adsorb a CO molecule at the top site of a Ni (111) surface.

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

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

Used INCAR Tags

ALGO, EDIFF, ENCUT, ENMAX, IBRION, ICHARG, ISMEAR, ISTART, NSW, POTIM, SIGMA, SYSTEM

Download

COonNi111_rel.tgz

To the list of examples or to the main page