STM of graphene: Difference between revisions

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== Input ==
== 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 ==
== Calculation ==
*This example is carried out in complete analogy to .
*The sample output for the graphite (left) and graphene (right) STM images should look like the following:
[[File:Fig graphene STM 1.png|800px]]


== Download ==
== Download ==

Revision as of 10:58, 17 May 2017

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

Download

Graphene_STM.tgz


To the list of examples or to the main page