Ni 100 surface bandstructure: Difference between revisions
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ENMAX = 270 | ENMAX = 270 | ||
ISMEAR = 2 ; SIGMA = 0.2 | ISMEAR = 2 ; SIGMA = 0.2 | ||
ALGO= | ALGO= Normal | ||
spin: | spin: | ||
| Line 15: | Line 15: | ||
MAGMOM = 5*1 | MAGMOM = 5*1 | ||
LORBIT = 10 | |||
</pre> | </pre> | ||
Revision as of 10:48, 6 June 2012
Description: the bandstructure of a Ni (100) surface.
- 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 = 10
- 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
- POSCAR
fcc (100) surface
3.55000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
-0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.0000000000000000
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 0.3017001896389905 T T T
0.0000000000000000 0.0000000000000000 0.3969957263425581 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
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