Ni 100 surface relaxation

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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$\AA$.
• 1 atom per layer: p(1x1) cell.
• 5 nickel layers.
• First two layers (of one side) relaxed.
• $3\times3.53 = 10.59 \AA$ 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

• Initial charge-density in startjob from overlapping atoms.
• Default energy cut-off of 270 eV.
• MP-smearing (metal).
• Spin-polarized calculation with initial moment of 1.
• Ionic relaxation used.

KPOINTS

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

• Equally spaced mesh.
• Odd mesh, centered on $\Gamma$.
• 15 k points in irreducible Brillouin zone (IBZ).
• Only one k point in z-direction for surface.

Download

Ni100clean_rel.tgz

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