STM of graphite: Difference between revisions
No edit summary |
|||
| (6 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
{{Sur_sci}} | {{Sur_sci - Tutorial}} | ||
== Task == | == Task == | ||
| Line 28: | Line 28: | ||
=== {{TAG|INCAR}} === | === {{TAG|INCAR}} === | ||
general: | general: | ||
SYSTEM = Graphite surface slap | {{TAGBL|SYSTEM}} = Graphite surface slap | ||
ENMAX = 400 | {{TAGBL|ENMAX}} = 400 | ||
ISMEAR = 2 ; SIGMA = 0.2 | {{TAGBL|ISMEAR}} = 2 ; SIGMA = 0.2 | ||
ALGO= Fast | {{TAGBL|ALGO}} = Fast | ||
partial charge densities: | partial charge densities: | ||
LPARD = .TRUE. | {{TAGBL|LPARD}} = .TRUE. | ||
LSEPK = .FALSE. | {{TAGBL|LSEPK}} = .FALSE. | ||
LSEPB = .FALSE. | {{TAGBL|LSEPB}} = .FALSE. | ||
NBMOD = -3 | {{TAGBL|NBMOD}} = -3 | ||
EINT = -0.1 0.1 | {{TAGBL|EINT}} = -0.1 0.1 | ||
# DOS: | # DOS: | ||
# ISTART = 0 | # {{TAGBL|ISTART}} = 0 | ||
# ICHARG = 2 | # {{TAGBL|ICHARG}} = 2 | ||
# | # {{TAGBL|LORBIT}} = 11 | ||
=== {{TAG|KPOINTS}} === | === {{TAG|KPOINTS}} === | ||
| Line 56: | Line 56: | ||
== Calculation == | == Calculation == | ||
*First copy INCAR. | *First copy INCAR.DOS to {{TAG|INCAR}} to get the lm-decomposed DOS. | ||
*Second copy INCAR. | *Second copy INCAR.par to {{TAG|INCAR}} and run VASP for the preliminary calculation. | ||
*To get an STM image use p4vasp: | *To get an STM image use p4vasp: | ||
| Line 64: | Line 64: | ||
== Download == | == Download == | ||
[ | [[Media:Graphite_STM.tgz| Graphite_STM.tgz]] | ||
{{Sur_sci}} | |||
[[Category:Examples]] | [[Category:Examples]] | ||
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
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