O atom spinpolarized

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Revision as of 15:28, 4 June 2012 by Vaspmaster (talk | contribs) (Created page with '*INCAR SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation *KPOINTS Gamma-point only 1 ! one k-point rec ! in u…')
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  • INCAR
SYSTEM = O atom in a box
ISMEAR = 0  ! Gaussian smearing
ISPIN =  2  ! spin polarized calculation
  • 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_2_O_atomspin.tgz


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