STM of graphene: Difference between revisions

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{{Sur_sci}}
{{Sur_sci - Tutorial}}
 
== Task ==
 
Generation of an STM image of a graphene surface.
 
== Input ==
 
=== {{TAG|POSCAR}} ===
C: Graphite Lattice
1.0
  +2.4410462393  +0.0000000000  +0.0000000000
  -1.2205231197  +2.1140080551  +0.0000000000
  +0.0000000000  +0.0000000000 +10.0000000000
  2
Cartesian
  +0.0000000000  +0.0000000000  +0.0000000000
  +0.0000000000  +1.4093387034  +0.0000000000
 
=== {{TAG|INCAR}} ===
general:
  {{TAGBL|SYSTEM}} = Graphite surface slap
  {{TAGBL|ENMAX}}  = 400
  {{TAGBL|ISMEAR}} =    2  ; SIGMA = 0.2
  {{TAGBL|ALGO}} = Fast
   
partial charge densities:
  {{TAGBL|LPARD}} = .TRUE.
  {{TAGBL|LSEPK}} = .FALSE.
  {{TAGBL|LSEPB}} = .FALSE.
  {{TAGBL|NBMOD}} = -3
  {{TAGBL|EINT}} = -0.1 0.1
   
#DOS:
  #{{TAGBL|ISTART}} = 0
  #{{TAGBL|ICHARG}} = 2
  #{{TAGBL|LORBIT}} = 11
 
=== {{TAG|KPOINTS}} ===
K-Points
0
Monkhorst-Pack
9 9 1
0 0 0


Description: generate and STM image of a graphene surface
== Calculation ==


----
*This example is carried out in complete analogy to the example {{TAG|STM of graphite}}.


== Used INCAR Tags ==
*The sample output for the graphite (left) and graphene (right) STM images should look like the following:
{{TAG|ALGO}}, {{TAG|EINT}}, {{TAG|ENMAX}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|LORBIT}}, {{TAG|LPARD}}, {{TAG|LSEPB}}, {{TAG|LSEPK}}, {{TAG|NBMOD}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
[[File:Fig graphene STM 1.png|800px]]


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/Graphene_STM.tgz Graphene_STM.tgz]
[[Media:Graphene_STM.tgz| Graphene_STM.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 14:18, 14 November 2019

Task

Generation of an STM image of a graphene surface.

Input

POSCAR

C: Graphite Lattice
1.0
 +2.4410462393  +0.0000000000  +0.0000000000 
 -1.2205231197  +2.1140080551  +0.0000000000 
 +0.0000000000  +0.0000000000 +10.0000000000 
  2
Cartesian
 +0.0000000000  +0.0000000000  +0.0000000000 
 +0.0000000000  +1.4093387034  +0.0000000000 

INCAR

general:
  SYSTEM = Graphite surface slap
  ENMAX  = 400
  ISMEAR =    2  ; SIGMA = 0.2
  ALGO = Fast
   
partial charge densities:
  LPARD = .TRUE.
  LSEPK = .FALSE.
  LSEPB = .FALSE.
  NBMOD = -3
  EINT = -0.1 0.1
    
#DOS:
  #ISTART = 0
  #ICHARG = 2
  #LORBIT = 11

KPOINTS

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

Calculation

  • This example is carried out in complete analogy to the example STM of graphite.
  • The sample output for the graphite (left) and graphene (right) STM images should look like the following:

Download

Graphene_STM.tgz