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

Difference between revisions of "CO on Ni 111 surface"

From Vaspwiki
Jump to navigationJump to search
(Download)
Line 48: Line 48:
  
 
== Download ==
 
== Download ==
[http://www.vasp.at/vasp-workshop/examples/3_5_COonNi111_rel.tgz 3_5_COonNi111_rel.tgz]
+
[http://www.vasp.at/vasp-workshop/examples/COonNi111_rel.tgz COonNi111_rel.tgz]
  
 
----
 
----

Revision as of 19:43, 23 August 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

 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


To the list of examples or to the main page