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

Download

Odimer.tgz


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