3 Post crystal structure prediction

Many properties of materials - mechanical, electrostatic, magnetic, thermal, etc. are determined by the variations of the total energy around the equilibrium configuration. Experimentally, vast amount of information about materials are garnered from studies of vibration spectra, magnetic excitations, and other response to experimental probes. After a successful structure prediction, one truly can study and understand such properties through the total energy and force methods with the predicted structural model. Here I will mainly introduce how to deal with vibrational properties, which is a key concept to include the effect of temperature in simulation.