O atom spinpolarized low symmetry: Difference between revisions
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*KPOINTS | *KPOINTS | ||
Gamma-point only | Gamma-point only | ||
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0 0 0 | 1 1 1 | ||
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*POSCAR | *POSCAR | ||
Revision as of 14:53, 23 August 2016
- INCAR
SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 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 7.0 0.0 0.0 ! lattice vector a(1) 0.0 7.5 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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