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Fcc Ni

Contents

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, ${\displaystyle \Gamma }$ -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: