STM of graphene: Difference between revisions

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{{Sur_sci}}
{{Sur_sci - Tutorial}}


== Task ==
== Task ==
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== Input ==
== Input ==


=== POSCAR ===
=== {{TAG|POSCAR}} ===
  C: Graphite Lattice
  C: Graphite Lattice
  1.0
  1.0
Line 18: Line 18:
   +0.0000000000  +1.4093387034  +0.0000000000  
   +0.0000000000  +1.4093387034  +0.0000000000  


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


=== KPOINTS ===
=== {{TAG|KPOINTS}} ===
  K-Points
  K-Points
  0
  0
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== Calculation ==
== Calculation ==


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


*The sample output for the graphite (left) and graphene (right) STM images should look like the following:
*The sample output for the graphite (left) and graphene (right) STM images should look like the following:
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== 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