CO: Difference between revisions
Vaspmaster (talk | contribs) (Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm *KPOINTS Gamma-point only …') |
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== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/ | [http://www.vasp.at/vasp-workshop/examples/CO.tgz CO.tgz] | ||
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Revision as of 14:46, 23 August 2016
- INCAR
SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing 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
CO molecule 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 1 ! number of atoms for each species cart ! positions in cartesian coordinates 0 0 0 ! first atom 0 0 1.12 ! second atom
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To the list of examples or to the main page