O atom: Difference between revisions

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*{{FILE|INCAR}}
*{{FILE|INCAR}}
  {{TAGBL|SYSTEM}} = O atom in a box
  {{TAGBL|SYSTEM}} = O atom in a box
  {{TABGL|ISMEAR}} = 0  ! Gaussian smearing
  {{TAGBL|ISMEAR}} = 0  ! Gaussian smearing


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}

Revision as of 11:04, 10 March 2017

SYSTEM = O atom in a box
ISMEAR = 0  ! Gaussian smearing
Gamma-point only
 0
Monkhorst Pack
 1 1 1
 0 0 0
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

Used INCAR Tags

ISMEAR, SYSTEM

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