CO partial DOS

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  • INCAR
SYSTEM = CO molecule in a box
ISMEAR = 0   ! Gaussian smearing
LORBIT = 11
  • 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

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

Download

1_9_COstates.tgz


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