O dimer: Difference between revisions
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== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/ | [http://www.vasp.at/vasp-workshop/examples/Odimer.tgz Odimer.tgz] | ||
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Revision as of 14:45, 23 August 2016
- INCAR
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
- KPOINTS
Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lattice vector 0 0 0 1 ! 3 coordinates and weight
- POSCAR
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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