Partial DOS of CO on Ni 111 surface: Difference between revisions

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{{Sur_sci}}
{{Sur_sci - Tutorial}}
 
== Task ==


Description: compute the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top.
Calculation of the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top.
----
*{{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}}
== Input ==
<pre>
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
</pre>


*{{TAG|POSCAR}}
=== {{TAG|POSCAR}} ===
<pre>
<pre>
Ni - (111) + CO ontop
Ni - (111) + CO ontop
Line 54: Line 33:
   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}} ===
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.
*For the calculation of the DOS we use a tetrahedron method with Blöchl corrections ({{TAG|ISMEAR}}=-5).
*By setting {{TAG|LVHAR}}=''.TRUE.'' the Hartree part of the local potential is written to the file {{TAG|LOCPOT}}.
*By setting {{TAG|LVTOT}}=''.TRUE.'' the total local potential is written tot the file {{TAG|LOCPOT}}.
*By setting {{TAG|IDIPOL}}=3 dipole corrections in the direction of the third lattice vector are enabled.
*We have active dipole corrections to potential (=dipole layer).
=== {{TAG|KPOINTS}} ===
<pre>
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
</pre>
== Calculation ==
=== DOS ===
*The lm-decomposed DOS helps to analyze the bonding:
[[File:Fig CO on Ni111 LDOS 1.png|400px]]
*CO <math>5\sigma, 1\pi, 2\pi^{*}</math> bonds.
*From comparison with substrate LDOS:
**Hybridization with Ni-<math>d_{3z^{2}-r^{2}}</math>.
**No interaction with <math>d_{xy}</math> due to symmetry.
=== Work function ===
*The planar average of the potential for this example should look like the following:
[[File:Fig CO on Ni111 LDOS 2.png|300px]]
*<math>\epsilon_{\mathrm{F}} = 1.65</math> eV (from {{TAG|OUTCAR}} file.
*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 ...


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/COonNi111_LDOS.tgz COonNi111_LDOS.tgz]
[[Media:COonNi111_LDOS.tgz| COonNi111_LDOS.tgz]]
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
{{Sur_sci}}


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 14:16, 14 November 2019

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

COonNi111_LDOS.tgz