Ni 100 surface bandstructure: 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 bandstructure of a Ni (100) surface.

Input

POSCAR

fcc (100) surface                       
   3.53000000000000     
     0.5000000000000000    0.5000000000000000    0.0000000000000000
    -0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
   Ni
     5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.5000000000000000  0.5000000000000000  0.1000000000000014   F   F   F
  0.0000000000000000  0.0000000000000000  0.2000000000000028   F   F   F
  0.5000000000000000  0.5000000000000000  0.3004245271852446   T   T   T
  0.0000000000000000 -0.0000000000000000  0.3959414474619545   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

  ICHARG = 11
general:
  SYSTEM = clean (100) nickel surface
  ENMAX  = 270
  ISMEAR = 2 ; SIGMA = 0.2
  ALGO = Normal
    
spin:
  ISPIN = 2
  MAGMOM = 5*1
    
  LORBIT = 11

ICHARG=11: Read in charge density (1) and do not update it (+10) - non-selfconsistent run.
N.B.: You need to topy the CHGCAR file of example Ni 100 surface DOS into the directory where you want to run this calculation.

KPOINTS

kpoints for band-structure G-X-M-G
  13
reziprok
   .00000   .00000   .00000    1
   .12500   .00000   .00000    1
   .25000   .00000   .00000    1
   .37500   .00000   .00000    1
   .50000   .00000   .00000    1

   .50000   .12500   .00000    1
   .50000   .25000   .00000    1
   .50000   .37500   .00000    1
   .50000   .50000   .00000    1

   .37500   .37500   .00000    1
   .25000   .25000   .00000    1
   .12500   .12500   .00000    1
   .00000   .00000   .00000    1

13 k points along line $\Gamma - X - M - \Gamma$ .
The coordinates are given in reciprocal coordinates.
Each point has weight 1.

Calculation

In the OUTCAR file the status message on the actual job (non-selfconsistent calculation) is given:

...
Static calculation
charge density remains constant during run
spin polarized calculation
...

The bandstructure can be plotted using p4vasp:

Download

Ni100clean_band.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: @@
-{{Sur_sci}}
+{{Sur_sci - Tutorial}}
+== Task ==
+Calculation of the bandstructure of a Ni (100) surface.
+== Input ==
-Description: the bandstructure of a Ni (100) surface.
+=== {{TAG|POSCAR}} ===
+<pre>
+fcc (100) surface
+.53000000000000
+.5000000000000000    0.5000000000000000    0.0000000000000000
+    -0.5000000000000000    0.5000000000000000    0.0000000000000000
+.0000000000000000    0.0000000000000000    5.0000000000000000
+   Ni
+Selective dynamics
+Direct
+.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
+.5000000000000000  0.5000000000000000  0.1000000000000014   F   F   F
+.0000000000000000  0.0000000000000000  0.2000000000000028   F   F   F
+.5000000000000000  0.5000000000000000  0.3004245271852446   T   T   T
+.0000000000000000 -0.0000000000000000  0.3959414474619545   T   T   T
+.00000000E+00  0.00000000E+00  0.00000000E+00
+.00000000E+00  0.00000000E+00  0.00000000E+00
+.00000000E+00  0.00000000E+00  0.00000000E+00
+.00000000E+00  0.00000000E+00  0.00000000E+00
+.00000000E+00  0.00000000E+00  0.00000000E+00
+</pre>
-----
+=== {{TAG|INCAR}} ===
-*{{TAG|INCAR}}
     {{TAGBL|ICHARG}} = 11
@@ Line 19: / Line 46: @@
     {{TAGBL|LORBIT}} = 11
-*{{TAG|KPOINTS}}
+*{{TAG|ICHARG}}=11: Read in charge density (1) and do not update it (+10) - non-selfconsistent run.
+*N.B.: You need to topy the {{TAG|CHGCAR}} file of example {{TAG|Ni 100 surface DOS}} into the directory where you want to run this calculation.
+=== {{TAG|KPOINTS}} ===
 <pre>
 kpoints for band-structure G-X-M-G
@@ Line 41: / Line 71: @@
 </pre>
-*{{TAG|POSCAR}}
+[[File:Fig Ni 100 surfband 1.png|200px]]
-<pre>
+*13 k points along line <math>\Gamma - X - M - \Gamma</math>.
-fcc (100) surface
+*The coordinates are given in reciprocal coordinates.
-.53000000000000
+*Each point has weight 1.
-.5000000000000000    0.5000000000000000    0.0000000000000000
-    -0.5000000000000000    0.5000000000000000    0.0000000000000000
+== Calculation ==
-.0000000000000000    0.0000000000000000    5.0000000000000000
-   Ni
+*In the {{TAG|OUTCAR}} file the status message on the actual job (non-selfconsistent calculation) is given:
+ ...
-Selective dynamics
+  Static calculation
-Direct
+  charge density remains constant during run
-.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
+  spin polarized calculation
-.5000000000000000  0.5000000000000000  0.1000000000000014   F   F   F
+ ...
-.0000000000000000  0.0000000000000000  0.2000000000000028   F   F   F
-.5000000000000000  0.5000000000000000  0.3004245271852446   T   T   T
+*The bandstructure can be plotted using p4vasp:
-.0000000000000000 -0.0000000000000000  0.3959414474619545   T   T   T
+[[File:Fig Ni 100 surfband 3.png|800px]]
+<!--
+*The example output for the projected bandstructure consists mainly out of bulk like bands. The Yelllow dots mark the surface loclizations:
+[[File:Fig Ni 100 surfband 2.png|300px]]
+-->
+== Download ==
+[[Media:Ni100clean_band.tgz| Ni100clean_band.tgz]]
-.00000000E+00  0.00000000E+00  0.00000000E+00
+{{Sur_sci}}
-.00000000E+00  0.00000000E+00  0.00000000E+00
-.00000000E+00  0.00000000E+00  0.00000000E+00
-.00000000E+00  0.00000000E+00  0.00000000E+00
-.00000000E+00  0.00000000E+00  0.00000000E+00
-</pre>
-== Download ==
-[http://www.vasp.at/vasp-workshop/examples/Ni100clean_band.tgz Ni100clean_band.tgz]
-----
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]