Ni 100 surface bandstructure: Difference between revisions
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{{Sur_sci}} | {{Sur_sci - Tutorial}} | ||
== Task == | == Task == | ||
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{{TAGBL|LORBIT}} = 11 | {{TAGBL|LORBIT}} = 11 | ||
*{{TAG|ICHARG}}=11: Read in charge density (1) and do not update it (+10) - non-selfconsistent run. | |||
*N.B.: You need to topy the {{TAG|CHGCAR}} file of example {{TAG|Ni 100 surface DOS}} into the directory where you want to run this calculation. | |||
=== {{TAG|KPOINTS}} === | === {{TAG|KPOINTS}} === | ||
| Line 67: | Line 70: | ||
.00000 .00000 .00000 1 | .00000 .00000 .00000 1 | ||
</pre> | </pre> | ||
[[File:Fig Ni 100 surfband 1.png|200px]] | |||
*13 k points along line <math>\Gamma - X - M - \Gamma</math>. | |||
*The coordinates are given in reciprocal coordinates. | |||
*Each point has weight 1. | |||
== Calculation == | |||
*In the {{TAG|OUTCAR}} file the status message on the actual job (non-selfconsistent calculation) is given: | |||
... | |||
Static calculation | |||
charge density remains constant during run | |||
spin polarized calculation | |||
... | |||
*The bandstructure can be plotted using p4vasp: | |||
[[File:Fig Ni 100 surfband 3.png|800px]] | |||
<!-- | |||
*The example output for the projected bandstructure consists mainly out of bulk like bands. The Yelllow dots mark the surface loclizations: | |||
[[File:Fig Ni 100 surfband 2.png|300px]] | |||
--> | |||
== Download == | == Download == | ||
[ | [[Media:Ni100clean_band.tgz| Ni100clean_band.tgz]] | ||
{{Sur_sci}} | |||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 13:55, 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
Calculation of the bandstructure of a Ni (100) surface.
Input
POSCAR
fcc (100) surface
3.53000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
-0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.0000000000000000
Ni
5
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
0.5000000000000000 0.5000000000000000 0.1000000000000014 F F F
0.0000000000000000 0.0000000000000000 0.2000000000000028 F F F
0.5000000000000000 0.5000000000000000 0.3004245271852446 T T T
0.0000000000000000 -0.0000000000000000 0.3959414474619545 T T T
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
INCAR
ICHARG = 11 general: SYSTEM = clean (100) nickel surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11
- ICHARG=11: Read in charge density (1) and do not update it (+10) - non-selfconsistent run.
- N.B.: You need to topy the CHGCAR file of example Ni 100 surface DOS into the directory where you want to run this calculation.
KPOINTS
kpoints for band-structure G-X-M-G 13 reziprok .00000 .00000 .00000 1 .12500 .00000 .00000 1 .25000 .00000 .00000 1 .37500 .00000 .00000 1 .50000 .00000 .00000 1 .50000 .12500 .00000 1 .50000 .25000 .00000 1 .50000 .37500 .00000 1 .50000 .50000 .00000 1 .37500 .37500 .00000 1 .25000 .25000 .00000 1 .12500 .12500 .00000 1 .00000 .00000 .00000 1
- 13 k points along line .
- The coordinates are given in reciprocal coordinates.
- Each point has weight 1.
Calculation
- In the OUTCAR file the status message on the actual job (non-selfconsistent calculation) is given:
... Static calculation charge density remains constant during run spin polarized calculation ...
- The bandstructure can be plotted using 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