CO

• INCAR

SYSTEM = CO molecule in a box
ISMEAR = 0 ! Gaussian smearing
NSW = 5    ! 5 ionic steps
IBRION = 2 ! use the conjugate gradient algorithm

• KPOINTS

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

• POSCAR

CO molecule 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 1           ! number of atoms for each species
cart          ! positions in cartesian coordinates
 0 0 0        ! first atom
 0 0 1.12     ! second atom

Download

CO.tgz

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