Fermi surface geometry and momentum dependent electron-phonon coupling drive the charge density wave in quasi-1D ZrTe3

Data relative to the publication:

Fermi surface geometry and momentum dependent electron-phonon coupling drive the charge density wave in quasi-1D ZrTe3, Josu Diego and Matteo Calandra

The Dataset contains the following directories:

Figures: contains the data and scripts needed to reproduce all figures in the manuscript.

Pseudo: includes the pseudopotentials used in the calculations.

Conv: provides convergence tests: total energy vs cutoff for different pseudopotentials, phonon frequency at the CDW wavevector within DFT+U, and electron-phonon linewidth at the same wavevector.

FigX: contains the simulation inputs and outputs corresponding to each Figure X in the manuscript.