STM of graphite: Difference between revisions

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{{Sur_sci}}
{{Sur_sci - Tutorial}}
 
== Task ==
 
Generation of an STM image of a graphite surface.
 
== Input ==
 
=== {{TAG|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
 
=== {{TAG|INCAR}} ===
general:
  {{TAGBL|SYSTEM}} = Graphite surface slap
  {{TAGBL|ENMAX}}  = 400
  {{TAGBL|ISMEAR}} =    2  ; SIGMA = 0.2
  {{TAGBL|ALGO}} = Fast
 
partial charge densities:
  {{TAGBL|LPARD}} = .TRUE.
  {{TAGBL|LSEPK}} = .FALSE.
  {{TAGBL|LSEPB}} = .FALSE.
  {{TAGBL|NBMOD}} = -3
  {{TAGBL|EINT}} = -0.1 0.1
 
# DOS:
#  {{TAGBL|ISTART}} = 0
#  {{TAGBL|ICHARG}} = 2
#  {{TAGBL|LORBIT}} = 11
 
=== {{TAG|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 ==


Description: generate and STM image of a graphite surface
*First copy INCAR.DOS to {{TAG|INCAR}} to get the lm-decomposed DOS.


----
*Second copy INCAR.par to {{TAG|INCAR}} and run VASP for the preliminary calculation.


== Used INCAR Tags ==
*To get an STM image use p4vasp:
{{TAG|ALGO}}, {{TAG|EINT}}, {{TAG|ENMAX}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|LORBIT}}, {{TAG|LPART}}, {{TAG|LSEPB}}, {{TAG|LSEPK}}, {{TAG|NBMOD}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
[[File:Fig graphite STM 1.png|800px]]


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/Graphite_STM.tgz Graphite_STM.tgz]
[[Media:Graphite_STM.tgz| Graphite_STM.tgz]]
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
{{Sur_sci}}


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 14:19, 14 November 2019

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:

Download

Graphite_STM.tgz

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