Ni 100 surface relaxation

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Revision as of 10:06, 15 May 2017 by Karsai (talk | contribs)

Task

Relaxation of the first two layers of a Ni (100) surface.

Input

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
  • Ni lattice constant of 3.53.
  • 1 atom per layer: p(1x1) cell.
  • 5 nickel layers.
  • First two layers (of one side) relaxed.
  • vacuum.

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

Calculation

Download

Ni100clean_rel.tgz


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