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CASTEP Training

This course is availble both on-line and on-site:

  • On-line: 3 hours
  • On-site: 1 day

On completion of the workshop the user will have covered:

  • Basic concepts in solid state modelling (bands, slabs, gaps, reciprocal space, Brillouin zone, plane waves, periodic boundary conditions, Bloch’s theorem, exchange-correlation potentials, cut-off energies)
  • SCF
  • Smearing
  • Tasks (energy, geometry optimisation, dynamics, elastic constants, transition states)
  • Properties (band structure, density of states, electron density difference, NMR, optical properties, phonon dispersion, phonon density of states, electric field response, population analysis, stress, thermodynamic properties)

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