Ni 111 surface relaxation

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Task

Relaxation of the first two layers of a Ni (111) surface.

Input

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

• Similar setup as for Ni 100 surface relaxation.
• Again 2 of 5 layers relaxed.
• $(1-.444)\cdot 5.196\cdot 3.53\approx 10.2$ $\mathrm {\AA}$ of vacuum.

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

• Same INCAR file as for Ni 100 surface relaxation, but spin polarization neglected.

KPOINTS

k-points
0
Monkhorst-Pack
9 9 1
0 0 0

Download

Ni111clean_rel.tgz

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