O atom spinpolarized: Difference between revisions

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*KPOINTS
*KPOINTS
  Gamma-point only
  Gamma-point only
   1        ! one k-point
   0
  rec      ! in units of the reciprocal lattice vector
  Monkhorst Pack
   0 0 0 1  ! 3 coordinates and weight
  1 1 1
   0 0 0


*POSCAR
*POSCAR

Revision as of 14:52, 23 August 2016

  • INCAR
SYSTEM = O atom in a box
ISMEAR = 0  ! Gaussian smearing
ISPIN =  2  ! spin polarized calculation
  • KPOINTS
Gamma-point only
 0
Monkhorst Pack
 1 1 1
 0 0 0
  • 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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