Examples

Basic

Aluminum

Extended version of the basic example shown on the User Guide page.

H and H2

For these simple examples, the exact kinetic energy functional is known.

Magnesium

Obtains relaxed lattice parameters for hexagonal close-packed (HCP) magnesium using several methods.

More Advanced

Gibbs free energy

Using Phonopy and the quasi-harmonic approximations, computes the Gibbs free energy over a range of temperatures for fcc and bcc lithium. Demonstrates why the bcc structure is observed at room temperature, despite having slighly higher energy when the lattice is assumed static.

Ab initio random structure searching (AIRSS)

Generates random unit cells with four magnesium atoms and relaxes them, following the AIRSS protocol for crystal structure prediction.