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
Files
- 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