O atom spinpolarized low symmetry

• INCAR

SYSTEM = O atom in a box
ISMEAR = 0  ! Gaussian smearing
SIGMA  = 0.01
ISPIN =  2  ! spin polarized calculation

• KPOINTS

Gamma-point only
 0
Monkhorst Pack
 1 1 1
 0 0 0

• POSCAR

O atom in a box
 1.0          ! universal scaling parameters
 7.0 0.0 0.0  ! lattice vector  a(1)
 0.0 7.5 0.0  ! lattice vector  a(2)
 0.0 0.0 8.0  ! lattice vector  a(3)
1             ! number of atoms
cart          ! positions in cartesian coordinates
 0 0 0

Used INCAR Tags

ISPIN, ISMEAR, SIGMA, SYSTEM

Download

Oatomspinlowsym.tgz

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