O atom spinpolarized low symmetry: Difference between revisions
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Revision as of 10:53, 26 April 2017
Task
Input
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
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
Calculation
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