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STM of graphite

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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.DOS to INCAR to get the lm-decomposed DOS.
  • Second copy INCAR.par to INCAR and run VASP for the preliminary calculation.
  • To get an STM image use p4vasp:

Fig graphite STM 1.png

Download

Graphite_STM.tgz

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