O dimer

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Revision as of 14:53, 23 August 2016 by Vaspmaster (talk | contribs)
  • 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
 0
Monkhorst Pack
 1 1 1
 0 0 0


  • 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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