Requests for technical support from the VASP group should be posted in the VASP-forum.

CO on Ni 111 surface

From Vaspwiki
Revision as of 15:13, 14 March 2017 by Karsai (talk | contribs)
Jump to navigationJump to search
The printable version is no longer supported and may have rendering errors. Please update your browser bookmarks and please use the default browser print function instead.

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


  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


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


To the list of examples or to the main page