Ni 111 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 | |||
dynamic: | dynamic: | ||
NSW=100 | NSW=100 | ||
POTIM = 0. | POTIM = 0.8 | ||
IBRION = 1 | IBRION = 1 | ||
</pre> | </pre> | ||
Revision as of 15:28, 31 October 2016
Description: relax the first two layers of a Ni (111) surface.
- INCAR
general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO= Fast EDIFF = 1E-6 dynamic: NSW=100 POTIM = 0.8 IBRION = 1
- KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
- POSCAR
fcc (111) surface
3.53
.70710678 .0000000 .000000
-0.35355339 0.6123724 .000000
.000000 .000000 5.1961524
5
selective dynamics
direct
.00000000 .00000000 .00000000 F F F
.33333333 .66666667 .11111111 F F F
.66666667 .33333333 .22222222 F F F
.00000000 .00000000 .33333333 T T T
.33333333 .66666667 .44444444 T T T
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