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, $\Gamma$-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:

Download

fccNi.tgz

Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy  > graphite interlayer distance  > List of tutorials

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