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CO on Ni 111 surface

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Revision as of 10:59, 5 June 2012 by Mmars (talk | contribs) (Created page with 'Description: adsorb a CO molecule at the top site of a Ni (111) surface. ---- *INCAR <pre> ISTART = 0 ICHARG = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX …')
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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=V

 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

3_5_COonNi111_rel.tgz


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