CO on Ni 111 surface: Difference between revisions
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{{Sur_sci - Tutorial}} | |||
---- | == Task == | ||
*{{TAG|INCAR}} | 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|ISTART}} = 0 | ||
| Line 19: | Line 46: | ||
{{TAGBL|IBRION}} = 1 | {{TAGBL|IBRION}} = 1 | ||
=== {{TAG|KPOINTS}} === | |||
<pre> | <pre> | ||
K-Points | K-Points | ||
| Line 29: | Line 55: | ||
</pre> | </pre> | ||
*{{TAG| | == 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 == | == Download == | ||
[ | [[Media:COonNi111_rel.tgz| COonNi111_rel.tgz]] | ||
{{Sur_sci}} | |||
Back to the [[The_VASP_Manual|main page]]. | |||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 09:55, 14 November 2019
Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation > List of tutorials
Task
Adsorbtion of a CO molecule at the top site of a Ni (111) surface.
Input
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
- CO molecule put above surface atom "on-top".
- .
- .
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
Calculation
- Two additional atom types (C and O) in the calculations: append C and O potentials to the 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: Failed to parse (Conversion error. Server ("cli") reported: "[INVALID]"): {\displaystyle \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % } .
- CO geometry change: ; .
- Visualize the structure using p4vasp:
Download
Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation > List of tutorials
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