STM of graphene
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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:
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