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 thirdorder.py. BoltzTraP: Program for calculating electric conductivities and other electronic-band-structure-dependent quantities. OpenBLAS: Highly optimized BLAS library under a free BSD license. | aflowlib.org: Public repository of ab-initio data for hundreds of thousands of compounds. The Materials Project: Another database of ab-initio data. |