Ni 100 surface relaxation

Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation  > List of tutorials

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$\mathrm {\AA}$.
• 1 atom per layer: p(1x1) cell.
• 5 nickel layers.
• First two layers (of one side) relaxed.
• $3\times 3.53=10.59\mathrm {\AA}$ 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

Download

Ni100clean_rel.tgz

---

To the list of examples or to the main page