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Difference between revisions of "CO on Ni 111 surface"
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
| − | |||
| − | |||
| − | |||
| + | {{TAGBL|ISTART}} = 0 | ||
| + | {{TAGBL|ICHARG}} = 2 | ||
| + | |||
general: | general: | ||
| − | SYSTEM = CO adsorption on Ni(111) | + | {{TAGBL|SYSTEM}} = CO adsorption on Ni(111) |
| − | ENMAX = 400 | + | {{TAGBL|ENMAX}} = 400 |
| − | ISMEAR = 2 ; SIGMA = 0.2 | + | {{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2 |
| − | ALGO= Fast | + | {{TAGBL|ALGO}}= Fast |
| − | EDIFF = 1E-6 | + | {{TAGBL|EDIFF}} = 1E-6 |
| + | |||
| + | dynamic: | ||
| + | {{TAGBL|NSW}}=100 | ||
| + | {{TAGBL|POTIM}} = 0.2 | ||
| + | {{TAGBL|IBRION}} = 1 | ||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
Revision as of 14:04, 14 March 2017
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
Used INCAR Tags
ALGO, EDIFF, ENCUT, ENMAX, IBRION, ICHARG, ISMEAR, ISTART, NSW, POTIM, SIGMA, SYSTEM
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