O dimer

• INCAR

SYSTEM = O2 dimer in a box
ISMEAR = 0 ! Gaussian smearing
ISPIN  = 2 ! spin polarized calculation
NSW = 5    ! 5 ionic steps
IBRION = 2 ! use the conjugate gradient algorithm

• KPOINTS

Gamma-point only
 1        ! one k-point
rec       ! in units of the reciprocal lattice vector
 0 0 0 1  ! 3 coordinates and weight

• POSCAR

O dimer in a box
 1.0          ! universal scaling parameters
 8.0 0.0 0.0  ! lattice vector  a(1)
 0.0 8.0 0.0  ! lattice vector  a(2)
 0.0 0.0 8.0  ! lattice vector  a(3)
2             ! number of atoms
cart          ! positions in cartesian coordinates
 0 0 0        ! first atom
 0 0 1.22     ! second atom

Download

Odimer.tgz

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