EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions

The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related properties in solids accurately and efficiently. The EPW v4 program can be used to compute electron and phonon self-energies, linewidths, electron-phonon scattering rates, electron-phonon coupling strengths, transport spectral functions, electronic velocities, resistivity, anisotropic superconducting gaps and spectral functions within the Migdal-Eliashberg theory. The code now supports spin-orbit coupling, time-reversal symmetry in non-centrosymmetric crystals, polar materials, and k and q-point parallelization. Considerable effort was dedicated to optimization and parallelization, achieving almost a ten times speedup with respect to previous releases. A computer test farm was implemented to ensure stability and portability of the code on the most popular compilers. and architectures. Since April 2016, version 4 of the EPW code is fully integrated in and distributed with the Quantum ESPRESSO package, and can be downloaded through QE-forge at http://qe-forge.org/gf/project/q-e. Program summary Program title: EPW Catalogue identifier: AEHA_v2_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEHA_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence 3 No. of lines in distributed program, including test data, etc.: 1635099 No. of bytes in distributed program, including test data, etc.: 22533187 Distribution format: tar.gz Programming language: Fortran 90, MPI. Computer: Non-specific. Operating system: Unix/Linux. RAM: Typically 2GB/core Classification: 7.3, 7.8, 7.9. External routines: LAPACK, BLAS, MPI, FFIW, Quantum-ESPRESSO package [1] Does the new version supersede the previous version?: Yes Nature of problem: Calculation of electron and phonon self-energies, linewidths, electron-phonon scattering rates, electron-phonon coupling strengths, transport spectral functions, electronic velocities, resistivity, anisotropic superconducting gaps and spectral functions within the Migdal-Eliashberg theory. Solution method: The code relies on density-functional perturbation theory and maximally localized Wannier functions. Reasons for new version: New features (listed in the paper) and optimization of the code. Summary of revisions: Recent developments and new functionalities are described in Section 2 of the paper. Running time: Up to several hours on several tens of processors. (C) 2016 Elsevier B.V. All rights reserved.