Useful links

VASP: Propietary plane-wave-based DFT implementation.

Quantum Espresso: Free plane-wave-based DFT implementation.

Phonopy: Set of helper scripts implementing a real-space supercell approach to phonon calculations. It relies on DFT software like VASP for obtaining the forces on atoms and the dielectric parameters; from those, it obtains 2nd-order force constants and many harmonic or quasiharmonic variables.

spglib: Free implementation of point-group symmetries, developed by Phonopy and used also by ShengBTE and

BoltzTraP: Program for calculating electric conductivities and other electronic-band-structure-dependent quantities.

OpenBLAS: Highly optimized BLAS library under a free BSD license. Public repository of ab-initio data for hundreds of thousands of compounds.

WebElements: Web site with a large number of basic properties of the elements.

The Materials Project: Another database of ab-initio data.