Ni 111 surface high precision: Difference between revisions

Latest revision as of 13:55, 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 adsorption energies and the work function of a Ni (111) surface with high precision.

Input

POSCAR

 fcc (111) surface                      
   3.53000000000000     
     0.7071067800000000    0.0000000000000000    0.0000000000000000
    -0.3535533900000000    0.6123724000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1961523999999999
   Ni
     5
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  0.3320935940210170   T   T   T
  0.3333333300000021  0.6666666699999979  0.4413539967541983   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

INCAR

 ENMAX = 400
    
general:
  SYSTEM = clean nickel (111) surface
  ISTART = 0
  ICHARG = 2
  ISMEAR = 2 ; SIGMA = 0.2
  ALGO = Fast
  EDIFF = 1E-6
    
special:
  LVHAR = .TRUE.
#  LVTOT = .TRUE.

Run a single point calculation for the Ni(111) clean surface at a higher cutoff (400eV), which is needed to compute the adsorption energy.
Potentials for O and C require an energy cut-off of 400eV:
- Previous calculation for clean cannot be used as reference.
- Recalculate with same energy cut-off.

KPOINTS

K-Points
0
Monkhorst-Pack
9 9 1
0 0 0

Calculation

Adsorption energies

Change of cut-off lowers total energy:
- -25.732 eV (270 eV); -25.737 eV (400 eV).
- Becomes more important for larger cells.

The adsorption energy is calculated in the following way:
- $E_{\mathrm {ads} }=E_{\mathrm {total} }-E_{\mathrm {clean} }-E_{\mathrm {CO} }$ .
- $E_{\mathrm {ads} }=-40.829+25.737+14.835=-0.257$ eV.

Work function

We use this run also to calculate the work-function of Ni(111).

Use p4vasp to show the planar average of the potential:

Vacuum potential $E^{\mathrm {vac} }=5.45$ eV.
Fermi level $\epsilon _{\mathrm {F} }=0.224$ eV. (from OUTCAR file).
Work function $\Phi =E^{\mathrm {vac} }-\epsilon _{\mathrm {F} }=5.23$ eV.

Download

Ni111clean_400eV.tgz

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

@@ Line 1: / Line 1: @@
-Description: compute the work function of a Ni (111) surface.
+{{Sur_sci - Tutorial}}
-----
+== Task ==
-*{{TAG|INCAR}}
-<pre>
-  ENMAX = 400
- general:
-   SYSTEM = clean nickel (111) surface
-   ISTART = 0
-   ICHARG = 2
-   ISMEAR =    2  ; SIGMA = 0.2
-   ALGO= Fast
-   EDIFF = 1E-6
- special:
+Calculation of the adsorption energies and the work function of a Ni (111) surface with high precision.
-   LVHAR = .TRUE.
-#  LVTOT = .TRUE.
-</pre>
-*{{TAG|KPOINTS}}
+== Input ==
-<pre>
-K-Points
-Monkhorst-Pack
-9 1
-0 0
-</pre>
-*{{TAG|POSCAR}}
+=== {{TAG|POSCAR}} ===
 <pre>
   fcc (111) surface
@@ Line 52: / Line 31: @@
 </pre>
-== Used INCAR Tags ==
-{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ENMAX}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|LVHAR}}, {{TAG|LVTOT}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}},
+=== {{TAG|INCAR}} ===
+  {{TAGBL|ENMAX}} = 400
+ general:
+   {{TAGBL|SYSTEM}} = clean nickel (111) surface
+   {{TAGBL|ISTART}} = 0
+   {{TAGBL|ICHARG}} = 2
+   {{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2
+   {{TAGBL|ALGO}} = Fast
+   {{TAGBL|EDIFF}} = 1E-6
+ special:
+   {{TAGBL|LVHAR}} = .TRUE.
+ #  {{TAGBL|LVTOT}} = .TRUE.
+*Run a single point calculation for the Ni(111) clean surface at a higher cutoff (400eV), which is needed to compute the adsorption energy.
+*Potentials for O and C require an energy cut-off of 400eV:
+**Previous calculation for clean cannot be used as reference.
+**Recalculate with same energy cut-off.
+=== {{TAG|KPOINTS}} ===
+<pre>
+K-Points
+Monkhorst-Pack
+9 1
+0 0
+</pre>
+== Calculation ==
+=== Adsorption energies ===
+*Change of cut-off lowers total energy:
+**-25.732 eV (270 eV); -25.737 eV (400 eV).
+**Becomes more important for larger cells.
+*The adsorption energy is calculated in the following way:
+**<math> E_{\mathrm{ads}} = E_{\mathrm{total}} - E_{\mathrm{clean}} - E_{\mathrm{CO}}</math>.
+**<math> E_{\mathrm{ads}} = -40.829 + 25.737 + 14.835 = -0.257 </math> eV.
+=== Work function ===
+* We use this run also to calculate the work-function of Ni(111).
+*Use p4vasp to show the planar average of the potential:
+[[File:Fig Ni 111 high prec 1.png|700px]]
+<!--
+*The plot of the planar average of the potential for this example should look like the following:
+[[File:Fig Ni 111 high prec 2.png|200px]]
+-->
+*Vacuum potential <math>E^{\mathrm{vac}} = 5.45</math> eV.
+*Fermi level <math>\epsilon_{\mathrm{F}} = 0.224</math> eV. (from {{TAG|OUTCAR}} file).
+*Work function <math> \Phi = E^{\mathrm{vac}} - \epsilon_{\mathrm{F}} = 5.23</math> eV.
 == Download ==
-[http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.tgz]
+[[Media:Ni111clean_400eV.tgz| Ni111clean_400eV.tgz]]
-----
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
+{{Sur_sci}}
 [[Category:Examples]]