Partial DOS of CO on Ni 111 surface: Difference between revisions
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== Task == | |||
Calculation of the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top. | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | <pre> | ||
Ni - (111) + CO ontop | Ni - (111) + CO ontop | ||
Line 53: | Line 32: | ||
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 | ||
</pre> | |||
=== {{TAG|INCAR}} === | |||
general: | |||
{{TAGBL|ENMAX}} = 400 | |||
{{TAGBL|SYSTEM}} = CO adsorption on Ni(111) | |||
{{TAGBL|ISMEAR}} = -5 | |||
{{TAGBL|ALGO}} = Fast | |||
LDOS: | |||
{{TAGBL|LORBIT}} = 11 | |||
workfunction: | |||
{{TAGBL|IDIPOL}} = 3 | |||
{{TAGBL|LDIPOL}} = .TRUE. | |||
{{TAGBL|LVHAR}} = .TRUE. | |||
# {{TAGBL|LVTOT}} = .TRUE. | |||
=== {{TAG|KPOINTS}} === | |||
<pre> | |||
k-points | |||
0 | |||
Monkhorst-Pack | |||
9 9 1 | |||
0 0 0 | |||
</pre> | </pre> | ||
Revision as of 12:03, 12 May 2017
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
Calculation of the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top.
Input
POSCAR
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
INCAR
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.
KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
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