O atom

• POSCAR

O atom 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)
1             ! number of atoms
cart          ! positions in cartesian coordinates
 0 0 0

We are using a POSCAR file with a single atom. Sufficiently large lattice parameters are selected so that no (significant) interactions between atoms in neighbouring cells is present.

• INCAR

SYSTEM = O atom in a box
ISMEAR = 0  ! Gaussian smearing

• KPOINTS

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

For atoms or molecules a single k point is sufficient. When more k-points are used only the interaction between atoms (which should be zero) is described more accurately.

Download

Oatom.tgz

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