fropho: Phonon analyzer for periodic boundary condition materials

Atsushi Togo

Abstract:

This code, fropho, is made for analyzing phonon system in solid. The Parlinski-Li-Kawazoe method is implemented. fropho is supposed to be used with the first-principles calculation with periodic boundary condition. The theory for phonon calculation is based on the harmonic approximation. The calculation is made of two steps. Firstly, supercells which are used for input structures for the first-principles calculation are prepared in view of crystal symmetry. Each supercell contains an atomic displacement. Secondary, the calculated forces on atoms in the supercells are summarized. Then phonon frequencies and eigenmodes are obtained by solving dynamical matrices. Pre- and post-processing codes are prepared for ease of handling calculated data.