Partial DOS of CO on Ni 111 surface: Difference between revisions
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Description: compute the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top. | Description: compute the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top. | ||
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*INCAR | *{{TAG|INCAR}} | ||
<pre> | <pre> | ||
general: | general: | ||
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</pre> | </pre> | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
<pre> | <pre> | ||
k-points | k-points | ||
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</pre> | </pre> | ||
*POSCAR | *{{TAG|POSCAR}} | ||
<pre> | <pre> | ||
Ni - (111) + CO ontop | Ni - (111) + CO ontop | ||
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0.00000000E+00 0.00000000E+00 0.00000000E+00 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 | ||
</pre> | </pre> | ||
== Used INCAR Tags == | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/COonNi111_LDOS.tgz COonNi111_LDOS.tgz] | [http://www.vasp.at/vasp-workshop/examples/COonNi111_LDOS.tgz COonNi111_LDOS.tgz] | ||
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[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] |
Revision as of 14:47, 16 February 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
Used INCAR Tags
Download
To the list of examples or to the main page