Partial DOS of CO on Ni 111 surface: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
general: | general: | ||
ENMAX = 400 | {{TAGBL|ENMAX}} = 400 | ||
SYSTEM = CO adsorption on Ni(111) | {{TAGBL|SYSTEM}} = CO adsorption on Ni(111) | ||
ISMEAR = -5 | {{TAGBL|ISMEAR}} = -5 | ||
ALGO= Fast | {{TAGBL|ALGO}} = Fast | ||
LDOS: | LDOS: | ||
LORBIT = 11 | {{TAGBL|LORBIT}} = 11 | ||
workfunction: | workfunction: | ||
IDIPOL=3 | {{TAGBL|IDIPOL}} = 3 | ||
LDIPOL= .TRUE. | {{TAGBL|LDIPOL}} = .TRUE. | ||
LVHAR = .TRUE. | {{TAGBL|LVHAR}} = .TRUE. | ||
# LVTOT = .TRUE. | # {{TAGBL|LVTOT}} = .TRUE. | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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0.00000000E+00 0.00000000E+00 0.00000000E+00 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 | ||
</pre> | </pre> | ||
== Download == | == Download == |
Revision as of 11:19, 15 March 2017
Description: compute the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top.
general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) ISMEAR = -5 ALGO = Fast LDOS: LORBIT = 11 workfunction: IDIPOL = 3 LDIPOL = .TRUE. LVHAR = .TRUE. # LVTOT = .TRUE.
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
Ni - (111) + CO ontop 3.53000000000000 0.7071067800000000 0.0000000000000000 0.0000000000000000 -0.3535533900000000 0.6123724000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.1961523999999998 5 1 1 Selective dynamics Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F 0.3333333300000021 0.6666666699999979 0.1111111100000031 F F F 0.6666666699999979 0.3333333300000021 0.2222222199999990 F F F 0.0000000000000000 0.0000000000000000 0.3330391292438326 T T T 0.3333333300000021 0.6666666699999979 0.4445422014835692 T T T 0.3333333300000021 0.6666666699999979 0.5402025044116211 T T T 0.3333333300000021 0.6666666699999979 0.6031536532245922 T T T 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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