O atom: Difference between revisions

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== Files ==
*INCAR
*INCAR
  SYSTEM = O atom in a box
  SYSTEM = O atom in a box

Revision as of 15:18, 4 June 2012

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

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1_1_O_atom.tgz