CASTEP - Materials Studio 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)