STM of graphite: Difference between revisions

Latest revision as of 14:19, 14 November 2019

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.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

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

@@ Line 1: / Line 1: @@
-{{Sur_sci}}
+{{Sur_sci - Tutorial}}
 == Task ==
@@ Line 6: / Line 6: @@
 == Input ==
+=== {{TAG|POSCAR}} ===
+ C: Graphite Lattice
+.0
+  +2.4410462393  +0.0000000000  +0.0000000000
+  -1.2205231197  +2.1140080551  +0.0000000000
+  +0.0000000000  +0.0000000000 +22.0000000000
+ 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
+ Monkhorst-Pack
+9 1
+0 0
+*Only one k point in z direction since we have a surface.
 == Calculation ==
+*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.
+*To get an STM image use p4vasp:
+[[File:Fig graphite STM 1.png|800px]]
 == 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]]