O atom spinpolarized: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
SYSTEM = O atom in a box | {{TAGBL|SYSTEM}} = O atom in a box | ||
ISMEAR = 0 ! Gaussian smearing | {{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | ||
ISPIN = 2 ! spin polarized calculation | {{TAGBL|ISPIN}} = 2 ! spin polarized calculation | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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cart ! positions in cartesian coordinates | cart ! positions in cartesian coordinates | ||
0 0 0 | 0 0 0 | ||
== Download == | == Download == | ||
Revision as of 11:16, 15 March 2017
SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation
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
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