VASP calculation of spin-polarized fcc Ni

Series of try VASP sample: “fcc Ni”.

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

INCAR

general:
  SYSTEM = fcc Ni
  ISTART = 0
  ICHARG = 2
  ENCUT = 270
  ISMEAR = 1
  SIGMA = 0.2
  LORBIT = 11
spin:
  ISPIN = 2
  MAGMOM = 1

ISPIN: Specifies spin polarization. 1-non spin polarized calculations, 2-spin polarized calculations (collinear). Default: 1.
MAGMON: Specifies the initial magnetic moment for each atom. MAGMOM=[real array].
(Default)
MAGMOM = NIONS * 1.0 for ISPIN = 2
= 3 * NIONS * 1.0 for non-collinear magnetic systems
NIONS is the number of atoms in POSCAR.
Ex: For ferro-magnetic (FM), MAGMOM = 8 * 1.0.
For anti-ferromagnetic (AFM), MAGMOM = 1 -1 1 -1 1 -1 1 -1.

Results

Energy vs Lattice Constant

DOS (up, down)

The result of DOS suggested fcc Ni is ferro-magnetic, because up-spin is occupied dominantly under the Fermi energy.

Leave a Comment

Your email address will not be published. Required fields are marked *