Ni 100 surface bandstructure: Difference between revisions
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MAGMOM = 5*1 | MAGMOM = 5*1 | ||
LORBIT = | LORBIT = 11 | ||
</pre> | </pre> | ||
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*POSCAR | *POSCAR | ||
<pre> | <pre> | ||
fcc (100) surface | |||
3. | 3.53000000000000 | ||
0.5000000000000000 0.5000000000000000 0.0000000000000000 | 0.5000000000000000 0.5000000000000000 0.0000000000000000 | ||
-0.5000000000000000 0.5000000000000000 0.0000000000000000 | -0.5000000000000000 0.5000000000000000 0.0000000000000000 | ||
0.0000000000000000 0.0000000000000000 5.0000000000000000 | 0.0000000000000000 0.0000000000000000 5.0000000000000000 | ||
5 | Ni | ||
5 | |||
Selective dynamics | Selective dynamics | ||
Direct | Direct | ||
| Line 53: | Line 54: | ||
0.5000000000000000 0.5000000000000000 0.1000000000000014 F F F | 0.5000000000000000 0.5000000000000000 0.1000000000000014 F F F | ||
0.0000000000000000 0.0000000000000000 0.2000000000000028 F F F | 0.0000000000000000 0.0000000000000000 0.2000000000000028 F F F | ||
0.5000000000000000 0.5000000000000000 0. | 0.5000000000000000 0.5000000000000000 0.3004245271852446 T T T | ||
0.0000000000000000 | 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 | ||
Revision as of 15:26, 31 October 2016
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 = 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
- 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
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