View source for CO on Ni 111 surface

{{Sur_sci}}

== Task ==
Adsorbtion of a CO molecule at the top site of a Ni (111) surface.

== Input ==

=== {{TAG|POSCAR}} ===
<pre>
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
</pre>

*CO molecule put above surface atom "on-top".
*<math>z_{\mathrm{C}}=(.540-.444)\cdot 5.196 \cdot 3.53 \approx 1.76</math> <math>\AA</math>.
*<math>d_{\mathrm{CO}}=(.603-.540)\cdot 5.196 \cdot 3.53 \approx 1.16</math> <math>\AA</math>.

=== {{TAG|INCAR}} ===

   {{TAGBL|ISTART}} = 0
   {{TAGBL|ICHARG}} = 2
      
 general:
   {{TAGBL|SYSTEM}} = CO adsorption on Ni(111)
   {{TAGBL|ENMAX}}  = 400
   {{TAGBL|ISMEAR}} =    2  ; {{TAGBL|SIGMA}} = 0.2
   {{TAGBL|ALGO}}= Fast
   {{TAGBL|EDIFF}} = 1E-6
     
 dynamic:
   {{TAGBL|NSW}}=100
   {{TAGBL|POTIM}} = 0.2
   {{TAGBL|IBRION}} = 1

=== {{TAG|KPOINTS}} ===
<pre>
K-Points
0
Monkhorst-Pack
9 9 1
0 0 0
</pre>

== Calculation ==

*Two additional atom types (C and O) in the calculations: append C and O potentials to the {{TAG|POTCAR}} file.

*The sample output for the forces should look like the following:
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.175780
      0.00000      1.44112      2.03805         0.000000      0.000000     -0.104008
      1.24804      0.72056      4.07609         0.000000      0.000000     -0.036305
      0.00000      0.00000      6.10852         0.000000      0.000000     -0.083336
      0.00000      1.44112      8.15366         0.000000      0.000000      0.009539
      0.00000      1.44112      9.90873         0.000000      0.000000      0.011228
      0.00000      1.44112     11.06339         0.000000      0.000000      0.027102
 -----------------------------------------------------------------------------------
    total drift:                               -0.000093     -0.000213      0.019852

*Small outward relaxation of surface due to adsorption: <math> \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % </math>.

*CO geometry change: <math> d_{\mathrm{CO}} = 11.063 - 9.909 = 1.155 </math> <math>\AA</math>; <math> z_{\mathrm{C}} = 9.909 -8.154 = 1.755 </math> <math> \AA</math>.

*Visualize the structure using p4vasp:
[[File:Fig CO on Ni111 1.png|500px]]

== Download ==
[http://www.vasp.at/vasp-workshop/examples/COonNi111_rel.tgz COonNi111_rel.tgz]
 
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