Ni 111 surface relaxation

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

Used INCAR Tags

ALGO, EDIFF, ENMAX, IBRION, ICHARG, ISMEAR, ISTART, NSW, POTIM, SIGMA, SYSTEM

Download

Ni111clean_rel.tgz

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