Phonopy — расчёт фононов и термодинамики кристаллов

★ 7.5 · general

phonopy is a Claude Code skill that runs phonon calculations using the finite-displacement method via the Phonopy package. It computes phonon band structures, full and projected density of states, and thermal properties — heat capacity, entropy, and free energy from 0 to 1000 K — and checks dynamical stability by identifying imaginary phonon modes. The four-step workflow covers supercell generation with displaced atoms, DFT force calculations on each displaced supercell, force collection and force-constant computation, and post-processing. VASP, Quantum ESPRESSO, and ABINIT are supported as external force calculators, with VASP-specific INCAR settings (EDIFF=1e-8, LREAL=.FALSE.) documented in the skill. Designed for computational materials scientists who need vibrational properties of fully relaxed crystal structures beyond the Gamma point.