EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

EPW (Electron–Phonon coupling using Wannier functions) is a program written in Fortran90 for calculating the electron–phonon coupling in periodic systems using density-functional perturbation theory and maximally localized Wannier functions. EPW can calculate electron–phonon interaction self-energies, electron–phonon spectral functions, and total as well as mode-resolved electron–phonon coupling strengths. The calculation of the electron–phonon coupling requires a very accurate sampling of electron–phonon scattering processes throughout the Brillouin zone, hence reliable calculations can be prohibitively time-consuming. EPW combines the Kohn–Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum ESPRESSO package (see Giannozzi et al., 2009 [1]) with the maximally localized Wannier functions provided by the wannier90 package (see Mostofi et al., 2008 [2]) in order to generate electron–phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. This feature of EPW leads to fast and accurate calculations of the electron–phonon coupling, and enables the study of the electron–phonon coupling in large and complex systems.Program summaryProgram title: EPWCatalogue identifier: AEHA_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHA_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU Public LicenseNo. of lines in distributed program, including test data, etc.: 304 443No. of bytes in distributed program, including test data, etc.: 1 487 466Distribution format: tar.gzProgramming language: Fortran 90Computer: Any architecture with a Fortran 90 compilerOperating system: Any environment with a Fortran 90 compilerHas the code been vectorized or parallelized?: Yes, optimized for 1 to 64 processorsRAM: Heavily system dependent, as small as a few MBSupplementary material: A copy of the “EPW/examples” directory containing the phonon binary files can be downloadedClassification: 7External routines: MPI, Quantum-ESPRESSO package [1], BLAS, LAPACK, FFTW. (The necessary Blas, Lapack and FFTW routines are included in the Quantum-ESPRESSO package [1].)Nature of problem: The calculation of the electron–phonon coupling from first-principles requires a very accurate sampling of electron–phonon scattering processes throughout the Brillouin zone; hence reliable calculations can be prohibitively timeconsuming.Solution method: EPW makes use of a real-space formulation and combines the Kohn–Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum-ESPRESSO package with the maximally localized Wannier functions provided by the wannier90 package in order to generate electron–phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation.Running time: Single processor examples typically take 5–10 minutes.References:[1]P. Giannozzi, et al., J. Phys. Condens. Matter 21 (2009), 395502, http://www.quantum-espresso.org/.