Partial DOS of CO on Ni 111 surface: Difference between revisions
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{{Sur_sci}} | {{Sur_sci - Tutorial}} | ||
== Task == | == Task == | ||
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0.00000000E+00 0.00000000E+00 0.00000000E+00 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 | ||
</pre> | </pre> | ||
N.B.: this {{FILE|POSCAR}} is essentially the result ({{FILE|CONTCAR}} file) of the relaxation performed in the [[CO on Ni 111 surface]] example. | |||
=== {{TAG|INCAR}} === | === {{TAG|INCAR}} === | ||
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*<math>\epsilon_{\mathrm{F}} = 1.65</math> eV (from {{TAG|OUTCAR}} file. | *<math>\epsilon_{\mathrm{F}} = 1.65</math> eV (from {{TAG|OUTCAR}} file. | ||
*Vacuum-potential at 8.24/ | *Vacuum-potential at 8.24/6.77 eV: <math>\Phi_{\mathrm{CO}}=6.58,\Phi_{\mathrm{clean}}=5.11</math> eV. | ||
*Too small result for clean surface due to too small vacuum ... | *Too small result for clean surface due to too small vacuum ... | ||
== Download == | == Download == | ||
[ | [[Media:COonNi111_LDOS.tgz| COonNi111_LDOS.tgz]] | ||
{{Sur_sci}} | |||
[[Category:Examples]] | [[Category:Examples]] |
Latest revision as of 14:16, 14 November 2019
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
N.B.: this POSCAR is essentially the result (CONTCAR file) of the relaxation performed in the CO on Ni 111 surface example.
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.
- For the calculation of the DOS we use a tetrahedron method with Blöchl corrections (ISMEAR=-5).
- By setting LVHAR=.TRUE. the Hartree part of the local potential is written to the file LOCPOT.
- By setting LVTOT=.TRUE. the total local potential is written tot the file LOCPOT.
- By setting IDIPOL=3 dipole corrections in the direction of the third lattice vector are enabled.
- We have active dipole corrections to potential (=dipole layer).
KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
Calculation
DOS
- The lm-decomposed DOS helps to analyze the bonding:
- CO bonds.
- From comparison with substrate LDOS:
- Hybridization with Ni-.
- No interaction with due to symmetry.
Work function
- The planar average of the potential for this example should look like the following:
- eV (from OUTCAR file.
- Vacuum-potential at 8.24/6.77 eV: eV.
- Too small result for clean surface due to too small vacuum ...
Download
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