CO on Ni 111 surface: Difference between revisions

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   ISMEAR =    2  ; SIGMA = 0.2
   ISMEAR =    2  ; SIGMA = 0.2
   ALGO= Fast
   ALGO= Fast
  EDIFF = 1E-6


  dynamic:
  dynamic:

Revision as of 15:30, 31 October 2016

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

Download

COonNi111_rel.tgz


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