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NEEP 541 Kalypso Tutorial

NEEP 541 Kalypso Tutorial. Fall 2002 Jake Blanchard. Outline. Kalypso Tutorial Process Input files Running kalypso Running winnow. Tutorial Files. Sample problem: 500 eV Ar inelastic collisions on Cu (343 atoms) Normal incidence, 0.1 angstrom impact parameter

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NEEP 541 Kalypso Tutorial

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  1. NEEP 541Kalypso Tutorial Fall 2002 Jake Blanchard

  2. Outline • Kalypso Tutorial • Process • Input files • Running kalypso • Running winnow

  3. Tutorial Files • Sample problem: 500 eV Ar inelastic collisions on Cu (343 atoms) • Normal incidence, 0.1 angstrom impact parameter • Plot trajectories for atoms above 2 eV after 100 fs • Input files come with Kalypso distribution

  4. Process • Create copper.trg, copper.prj, copper.run, copper.mdl, copper.imp, copper.inl • Select Target|New target|Face-centred cubic|[100] surface Element: Cu Lattice constant: 3.6147 Atomic number: 29 Atomic mass: 63.546 x-width: 3 x-origin: 0.0 y-width: 3 y-origin: 0.0 z-depth: 7 z-origin: 0.0 Flags: 0

  5. Tutorial • Projectile file • (Ar, 0.5 keV, Z = 18, mass = 39.948, Flags = 0) • Run file • Select Run|New run from the menu • Sampling frequency: check the 'periodic' box, and enter '10' for the period. Leave the 'At termination of each run' box unchecked. This will provide a 'snapshot' of the system after every 10 timesteps during the simulation. • Output dynamical variables info for...: Check the box KE > 10 eV. • Ion incident angles: Use the default settings (polar = 90º, azimuthal = 0º). • Periodic and misc. parameters: Set the following values: • Initial timestep = 2.0E-16 s; • Neighbour update =10 timesteps; • Termination time (min.) = 0.0 fs; • Termination time (max.) = 100 fs; • Maximum number of partners = 50.

  6. Model File Model File

  7. Impact File

  8. Running • Start Kalypso • File | Specify input files • File | Specify output files • Options | Simulation and then choose inelastic model • File | Run • dynvars.snk file is created

  9. Winnow • Process | Filter option • [ke/ep > 2.0]

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