Ni 100 surface relaxation

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
   EDIFF = 1E-6

 spin:
   ISPIN=2
   MAGMOM = 5*1

 dynamic:
   NSW   = 100
   POTIM = 0.8
   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

Used INCAR Tags

ALGO, EDIFF, ENCUT, IBRION, ICHARG, ISMEAR, ISPIN, ISTART, MAGMOM, NSW, POTIM, SIGMA, SYSTEM

Download

Ni100clean_rel.tgz

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