Ni 100 surface bandstructure: Difference between revisions
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{{Sur_sci - Tutorial}} | |||
== Task == | |||
Calculation of the bandstructure of a Ni (100) surface. | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | <pre> | ||
ICHARG = 11 | 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 | |||
</pre> | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|ICHARG}} = 11 | |||
general: | general: | ||
SYSTEM = clean (100) nickel surface | {{TAGBL|SYSTEM}} = clean (100) nickel surface | ||
ENMAX = 270 | {{TAGBL|ENMAX}} = 270 | ||
ISMEAR = | {{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2 | ||
ALGO= | {{TAGBL|ALGO}} = Normal | ||
spin: | spin: | ||
ISPIN=2 | {{TAGBL|ISPIN}} = 2 | ||
MAGMOM = 5*1 | {{TAGBL|MAGMOM}} = 5*1 | ||
{{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}} === | |||
<pre> | <pre> | ||
kpoints for band-structure G-X-M-G | kpoints for band-structure G-X-M-G | ||
| Line 45: | Line 71: | ||
</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