O dimer: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
SYSTEM = O2 dimer in a box | {{TAGBL|SYSTEM}} = O2 dimer in a box | ||
ISMEAR = 0 ! Gaussian smearing | {{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | ||
ISPIN = 2 ! spin polarized calculation | {{TAGBL|ISPIN}} = 2 ! spin polarized calculation | ||
NSW = 5 ! 5 ionic steps | {{TAGBL|NSW}} = 5 ! 5 ionic steps | ||
IBRION = 2 ! use the conjugate gradient algorithm | {{TAGBL|IBRION}} = 2 ! use the conjugate gradient algorithm | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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0 0 0 ! first atom | 0 0 0 ! first atom | ||
0 0 1.22 ! second atom | 0 0 1.22 ! second atom | ||
== Download == | == Download == | ||
Revision as of 11:17, 15 March 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
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