Ni 100 surface bandstructure: Difference between revisions
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== Task == | |||
-- | Calculation of the bandstructure of a Ni (100) surface. | ||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | |||
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 | {{TAGBL|ICHARG}} = 11 | ||
| Line 19: | Line 46: | ||
{{TAGBL|LORBIT}} = 11 | {{TAGBL|LORBIT}} = 11 | ||
=== {{TAG|KPOINTS}} === | |||
<pre> | <pre> | ||
kpoints for band-structure G-X-M-G | kpoints for band-structure G-X-M-G | ||
| Line 39: | Line 66: | ||
.12500 .12500 .00000 1 | .12500 .12500 .00000 1 | ||
.00000 .00000 .00000 1 | .00000 .00000 .00000 1 | ||
</pre> | </pre> | ||
Revision as of 11:59, 12 May 2017
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
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
Download
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