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Difference between revisions of "CO on Ni 111 surface"
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
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+ | {{TAGBL|ISTART}} = 0 | ||
+ | {{TAGBL|ICHARG}} = 2 | ||
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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 | ||
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*{{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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