View source for Ni 100 surface bandstructure

{{Sur_sci - Tutorial}}

== Task == 

Calculation of the bandstructure of a Ni (100) surface.

== Input ==

=== {{TAG|POSCAR}} ===
<pre>
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
</pre>

=== {{TAG|INCAR}} ===

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

*{{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
  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
</pre>

[[File:Fig Ni 100 surfband 1.png|200px]]
*13 k points along line <math>\Gamma - X - M - \Gamma</math>.
*The coordinates are given in reciprocal coordinates.
*Each point has weight 1.

== Calculation ==

*In the {{TAG|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:
[[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]]
 
{{Sur_sci}}


[[Category:Examples]]