Ni 100 surface relaxation: Difference between revisions
(Created page with 'Description: relax the first two layers of a Ni (100) surface. ---- *INCAR <pre> ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEA…') |
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ENCUT = 270 | ENCUT = 270 | ||
ISMEAR = 2 ; SIGMA = 0.2 | ISMEAR = 2 ; SIGMA = 0.2 | ||
ALGO= | ALGO= Fast | ||
spin: | spin: | ||
Revision as of 10:42, 6 June 2012
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 spin: ISPIN=2 MAGMOM = 5*1 dynamic: NSW = 100 POTIM = 0.2 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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