Prop
Structural Properties and Dynamics
For more information on structural properties in CASTEP see the following presentations:
- Introduction to CASTEP MD Dr Matt Probert (York)
- Geometry Optimization Dr Matt Probert (York)
- Structural Calculations, Phase Stability, Surfaces and Interfaces Dr Keith Refson (RAL/STFC)
Key References
- Improved algorithm for geometry optimisation using damped molecular dynamics M.I.J. Probert, Journal of Computational Physics, 191, p 130 (2003)