Calculated phonon spectrum and superexchange interactions in the dimerized phase of CuGeO3

This repository contains the input and output data of density functional theory calculations of the phonon spectrum of CuGeO3 using VASP and Phonopy and the input and output data for a total energy mapping analysis (TEMA) used to estimate the superexchange interactions. The repository is related to the article L. Spitz, A. Razpopov, S. Biswas, H. Lane, S. E. Nikitin, K. Iida, R. Kajimoto, M. Fujita, M. Arai, M. Mourigal, Ch. Rüegg, R. Valentí, B. Normand, "Phonon spectrum in the spin-Peierls phase of CuGeO3", arXiv:2507.12409 (2025) The input and output files as well as their usage are described in README.txt. A summary of the phonon frequencies calculated using the files provided in phonon_relaxed_struct.zip is given in CuGeO3_phonon_table.pdf.