STM of graphite: Difference between revisions

From VASP Wiki
No edit summary
Line 7: Line 7:
== Input ==
== Input ==


=== POSCAR ===
=== {{TAG|POSCAR}} ===
  C: Graphite Lattice
  C: Graphite Lattice
  1.0
  1.0
Line 26: Line 26:
   +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
Line 45: Line 45:
  #  LORBIT = 11
  #  LORBIT = 11


=== KPOINTS ===
=== {{TAG|KPOINTS}} ===
  K-Points
  K-Points
  0
  0

Revision as of 10:59, 17 May 2017

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

Graphite_STM.tgz


To the list of examples or to the main page