Ni 100 surface bandstructure: Difference between revisions

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Description: the bandstructure of a Ni (100) surface.
{{Sur_sci - Tutorial}}


----
== Task ==
*INCAR
 
Calculation of the bandstructure of a Ni (100) surface.
 
== Input ==
 
=== {{TAG|POSCAR}} ===
<pre>
<pre>
   ICHARG = 11
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:
  general:
   SYSTEM = clean (100) nickel surface
   {{TAGBL|SYSTEM}} = clean (100) nickel surface
   ENMAX  = 270
   {{TAGBL|ENMAX}} = 270
   ISMEAR =   2 ; SIGMA = 0.2
   {{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2
   ALGO=V
   {{TAGBL|ALGO}} = Normal
 
   
  spin:
  spin:
   ISPIN=2
   {{TAGBL|ISPIN}} = 2
   MAGMOM = 5*1
   {{TAGBL|MAGMOM}} = 5*1
   
  {{TAGBL|LORBIT}} = 11


  NPAR=1
*{{TAG|ICHARG}}=11: Read in charge density (1) and do not update it (+10) - non-selfconsistent run.
  RWIGS = 1.4
*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.


for consistence with parallel run:
=== {{TAG|KPOINTS}} ===
    NGX =   10 ; NGY =   10 ; NGZ =   72
    NGXF=   18 ; NGYF=   18 ; NGZF= 140
</pre>
 
*KPOINTS
<pre>
<pre>
kpoints for band-structure G-X-M-G
kpoints for band-structure G-X-M-G
Line 45: Line 71:
</pre>
</pre>


*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.
  3.55000000000000   
*Each point has weight 1.
    0.5000000000000000    0.5000000000000000    0.0000000000000000
 
    -0.5000000000000000    0.5000000000000000    0.0000000000000000
== Calculation ==
    0.0000000000000000    0.0000000000000000    5.0000000000000000
 
  5
*In the {{TAG|OUTCAR}} file the status message on the actual job (non-selfconsistent calculation) is given:
Selective dynamics
...
Direct
  Static calculation
  0.0000000000000000  0.0000000000000000  0.0000000000000000  F  F  F
  charge density remains constant during run
  0.5000000000000000 0.5000000000000000 0.1000000000000014  F  F  F
  spin polarized calculation
  0.0000000000000000 0.0000000000000000  0.2000000000000028  F  F  F
  ...
  0.5000000000000000  0.5000000000000000 0.3017001896389905  T  T  T
 
  0.0000000000000000  0.0000000000000000  0.3969957263425581  T  T  T
*The bandstructure can be plotted using p4vasp:
[[File:Fig Ni 100 surfband 3.png|800px]]
  0.00000000E+00  0.00000000E+00  0.00000000E+00
<!--
  0.00000000E+00  0.00000000E+00  0.00000000E+00
*The example output for the projected bandstructure consists mainly out of bulk like bands. The Yelllow dots mark the surface loclizations:
  0.00000000E+00  0.00000000E+00  0.00000000E+00
[[File:Fig Ni 100 surfband 2.png|300px]]
  0.00000000E+00  0.00000000E+00  0.00000000E+00
-->
  0.00000000E+00  0.00000000E+00  0.00000000E+00
</pre>


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/3_3_Ni100clean_BAND.tgz 3_3_Ni100clean_BAND.tgz]
[[Media:Ni100clean_band.tgz| Ni100clean_band.tgz]]
{{Sur_sci}}


----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


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

Latest revision as of 13:55, 14 November 2019

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 .
  • 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

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