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Fcc Ni

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Task

Lattice parameter optimization, calculation of the DOS and bandstructure in (spin-polarized) fcc Ni.

Input

POSCAR

fcc:
 3.53 
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

INCAR

  SYSTEM = fcc Ni
  ISTART = 0 ; ICHARG=2
  ENCUT  =    270
  ISMEAR =    1  ; SIGMA = 0.2
  LORBIT = 11
  ISPIN = 2
  MAGMOM = 1
  • Initial charge-density from overlapping atoms in starting job.
  • Default energy cutoff of 270 eV used (ENCUT=270).
  • MP smearing used since we have a metal.
  • Spin-polarized calculation ISPIN=2, initial moments of 1 (MAGMOM=1).
  • Static calculation.

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0
  • Equally spaced k mesh with 56 points in the IBZ.
  • Odd, -centered mesh.

Calculation

  • The calculations are carried out in analogy to cd Si. Please follow the instructions in that example.
  • Here is a sample output of the results:

Fig Ni 1.png

Download

fccNi.tgz

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