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Lattice parameter optimization, calculation of the DOS and bandstructure in (spin-polarized) fcc Ni.
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
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.
k-points 0 Monkhorst Pack 11 11 11 0 0 0
- Equally spaced k mesh with 56 points in the IBZ.
- Odd, -centered mesh.
- 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:
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