STM of graphene: Difference between revisions
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== Input == | == Input == | ||
=== POSCAR === | === {{TAG|POSCAR}} === | ||
C: Graphite Lattice | C: Graphite Lattice | ||
1.0 | 1.0 | ||
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+0.0000000000 +1.4093387034 +0.0000000000 | +0.0000000000 +1.4093387034 +0.0000000000 | ||
=== INCAR === | === {{TAG|INCAR}} === | ||
general: | general: | ||
SYSTEM = Graphite surface slap | SYSTEM = Graphite surface slap | ||
| Line 37: | Line 37: | ||
#LORBIT = 11 | #LORBIT = 11 | ||
=== KPOINTS === | === {{TAG|KPOINTS}} === | ||
K-Points | K-Points | ||
0 | 0 | ||
Revision as of 11:00, 17 May 2017
Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation > List of tutorials
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
To the list of examples or to the main page