Ni 111 surface relaxation: Difference between revisions
(Created page with 'Description: relax the first two layers of a Ni (111) surface. ---- *INCAR <pre> general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR …') |
No edit summary |
||
| Line 10: | Line 10: | ||
ENMAX = 270 | ENMAX = 270 | ||
ISMEAR = 2 ; SIGMA = 0.2 | ISMEAR = 2 ; SIGMA = 0.2 | ||
ALGO= | ALGO= Fast | ||
dynamic: | dynamic: | ||
Revision as of 10:50, 6 June 2012
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 dynamic: NSW=100 POTIM = 0.2 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
Download
To the list of examples or to the main page