Series of try VASP sample: “fcc Ni”.
Lattice parameter optimization, calculation of the DOS and bandstructure in (spin-polarized) fcc Ni.
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].
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.
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.