Ni 100 surface relaxation: Difference between revisions
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ISMEAR = 2 ; SIGMA = 0.2 | ISMEAR = 2 ; SIGMA = 0.2 | ||
ALGO= Fast | ALGO= Fast | ||
EDIFF = 1E-6 | |||
spin: | spin: | ||
| Line 18: | Line 19: | ||
dynamic: | dynamic: | ||
NSW = 100 | NSW = 100 | ||
POTIM = 0. | POTIM = 0.8 | ||
IBRION = 1 | IBRION = 1 | ||
</pre> | </pre> | ||
Revision as of 15:18, 31 October 2016
Description: relax the first two layers of a Ni (100) surface.
- INCAR
ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO= Fast EDIFF = 1E-6 spin: ISPIN=2 MAGMOM = 5*1 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1
- KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
- POSCAR
fcc (100) surface 3.53 .50000 .50000 .00000 -.50000 .50000 .00000 .00000 .00000 5.00000 5 Selective Dynamics Kartesisch .00000 .00000 .00000 F F F .00000 .50000 .50000 F F F .00000 .00000 1.00000 F F F .00000 .50000 1.50000 T T T .00000 .00000 2.00000 T T T
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