CO vibration

• INCAR

SYSTEM = CO molecule in a box
ISMEAR = 0   ! Gaussian smearing
IBRION = 5   ! use the conjugate gradient algorithm
NFREE = 2    ! central differences
POTIM = 0.02 ! 0.02 A stepwidth 
NSW = 1      ! ionic steps > 0

• 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
sel           ! selective degrees of freedom are changed
cart          ! positions in cartesian coordinates
 0 0 0       F F T  ! first atom
 0 0 1.143   F F T  ! second atom

alternatively, try to fix one of the atoms completely.

Download

COvib.tgz

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