STM of graphite: 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 +13.2280975708 | +0.0000000000 +1.4093387034 +13.2280975708 | ||
=== INCAR === | === {{TAG|INCAR}} === | ||
general: | general: | ||
SYSTEM = Graphite surface slap | SYSTEM = Graphite surface slap | ||
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# LORBIT = 11 | # LORBIT = 11 | ||
=== KPOINTS === | === {{TAG|KPOINTS}} === | ||
K-Points | K-Points | ||
0 | 0 | ||
Revision as of 10:59, 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 graphite surface.
Input
POSCAR
C: Graphite Lattice 1.0 +2.4410462393 +0.0000000000 +0.0000000000 -1.2205231197 +2.1140080551 +0.0000000000 +0.0000000000 +0.0000000000 +22.0000000000 10 Cartesian +0.0000000000 +0.0000000000 +0.0000000000 +0.0000000000 +1.4093387034 +0.0000000000 +0.0000000000 +1.4093387034 +3.3070243927 +1.2205231197 +0.7046693517 +3.3070243927 +0.0000000000 +0.0000000000 +6.6140487854 +0.0000000000 +1.4093387034 +6.6140487854 +0.0000000000 +1.4093387034 +9.9210731781 +1.2205231197 +0.7046693517 +9.9210731781 +0.0000000000 +0.0000000000 +13.2280975708 +0.0000000000 +1.4093387034 +13.2280975708
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
- Only one k point in z direction since we have a surface.
Calculation
- First copy INCAR.par to INCAR and run VASP for the preliminary calculation.
- Second copy INCAR.DOS to INCAR to get the lm-decomposed DOS.
- To get an STM image use p4vasp:
Download
To the list of examples or to the main page