O dimer: Difference between revisions
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== Used INCAR Tags == | == Used INCAR Tags == | ||
{{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | {{TAG|IBRION}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|NSW}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | ||
== Download == | == Download == | ||
Revision as of 10:04, 16 February 2017
SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
O dimer 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) 2 ! number of atoms cart ! positions in cartesian coordinates 0 0 0 ! first atom 0 0 1.22 ! second atom
Used INCAR Tags
IBRION, ISMEAR, ISPIN, NSW, SIGMA, SYSTEM
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