This is a collection of input files, output files, and scripts, which were used to produce the data reported in the following publication: Jin-Jian Zhou, Jinsoo Park, Iurii Timrov, Andrea Floris, Matteo Cococcioni, Nicola Marzari, and Marco Bernardi, "Ab initio electron-phonon interactions in correlated electron systems", arXiv:2102.06840. Calculations were performed using the open-source Quantum ESPRESSO distribution (version 6.5), the open-source Wannier90 distribution (version 3.0.0), and the open-source PERTURBO code (development version including the Hubbard U term - will be publicly available in a future release). The following codes of Quantum ESPRESSO were used: pw.x - self-consistent-field ground-state calculation using density-functional theory (DFT) or Hubbard-corrected DFT (DFT+U) ph.x - self-consistent-field linear-response calculation of phonon frequencies using density-functional perturbation theory (DFPT) or Hubbard-corrected DFPT (DFPT+U) projwfc.x - projected density of states calculation pw2wannier90.x - overlap matrices calculation between the Bloch states and the Wannier functions The following codes of Wannier90 were used: wannier90.x - Wannier functions calculation The following codes of PERTURBO were used: qe2pert.x - electron-phonon matrix elements in the real-space wannier function basis including the Hubbard U term perturbo.x - electron-phonon matrix elements in the reciprocal space Bloch function basis, electron-phonon self energy, and the spectral functions calculation CONTENT OF FOLDERS: /pw-ph-wann-dftu (calculation of electrons, phonons, and electron-phonon matrix elements performed with Hubbard U) /scf (folder containing files for the calculation of Bloch functions) - scf.in, scf.out - input/output files for pw.x /scf-2 (folder containing files for the calculation of Bloch functions using fixed occupations) - scf-2.in, scf.out - input/output files for pw.x /nscf (folder containing files for the calculation of Bloch functions for Wannier function generation) - nscf.in, nscf.out - input/output files for pw.x /pdos (folder containing files for the calculation of projected density of states) - nscf.in, nscf.out - input/output files for pw.x - pdos.in, coo-pdos.* - input/output files for projwfc.x /phonon (folder containing files for the calculation of phonons) - ph-ref.in - input files for ph.x /wann-up (folder containing files for the calculation of Wannier functions for the 13 spin-up valence bands) - coo.win, coo.wout, *.mat, *.xyz - input/output files for wannier90.x - pw2wan.win, pw2wan.wout - input/output files for pw2wannier90.x /wann-up-d (folder containing files for the calculation of Wannier functions for the 10 spin-up Co 3d bands) - coo.win, coo.wout, *.mat, *.xyz - input/output files for wannier90.x - pw2wan.win, pw2wan.wout - input/output files for pw2wannier90.x All other files in this repository are intermediate files which were generated during calculations. Their meaning is explained in the documentation of Wannier90. /pw-ph-wann-metal (calculation of electrons, phonons, and electron-phonon matrix elements performed without Hubbard U) /scf (folder containing files for the calculation of Bloch functions) - scf.in, scf.out - input/output files for pw.x /nscf (folder containing files for the calculation of Bloch functions for Wannier function generation) - nscf.in, nscf.out - input/output files for pw.x /phonon (folder containing files for the calculation of phonons) - ph-ref.in - input files for ph.x /wann-up-d (folder containing files for the calculation of Wannier functions for the 10 spin-up Co 3d bands) - coo.win, coo.wout, *.mat, *.xyz - input/output files for wannier90.x - pw2wan.win, pw2wan.wout - input/output files for pw2wannier90.x All other files in this repository are intermediate files which were generated during calculations. Their meaning is explained in the documentation of Wannier90. /qe2pert-3d (calculation of electron-phonon matrix elements in real space for the 10 spin-up Co 3d orbitals - with Hubbard U) - qe2pert.in - input file for qe2pert.x - *.mat, *.xyz - output data from Wannier90 to be read in qe2pert.x Folder 'save' containing the phonon results and 'tmp' containing the Bloch functions are omitted in this collection /qe2pert-3d-metal (calculation of electron-phonon matrix elements in real space for the 10 spin-up Co 3d orbitals - without Hubbard U) - qe2pert.in - input file for qe2pert.x - *.mat, *.xyz - output data from Wannier90 to be read in qe2pert.x Folder 'save' containing the phonon results and 'tmp' containing the Bloch functions are omitted in this collection /qe2pert-val (calculation of electron-phonon matrix elements in real space for the 13 spin-up valence band - with Hubbard U) - qe2pert.in - input file for qe2pert.x - *.mat, *.xyz - output data from Wannier90 to be read in qe2pert.x Folder 'save' containing the phonon results and 'tmp' containing the Bloch functions are omitted in this collection /perturbo (calculation of electron-phonon matrix elements, self-energy, and spectral functions) /ephmat-3d (folder containing files for the calculation of electron-phonon matrix elements for the 10 spin-up Co 3d bands - with Hubbard U) - pert.in - input file for perturbo.x - coo.kf - initial electron momentum coordinate (k) for perturbo.x - coo_band.qpt - phonon momentum coordinate (q) for perturbo.x - coo.ephmat - output file containing the electron-phonon matrix elements /ephmat-3d-metal (folder containing files for the calculation of electron-phonon matrix elements for the 10 spin-up Co 3d bands - without Hubbard U) - pert.in - input file for perturbo.x - coo.kf - initial electron momentum coordinate (k) for perturbo.x - coo_band.qpt - phonon momentum coordinate (q) for perturbo.x - coo.ephmat - output file containing the electron-phonon matrix elements /ephmat-val (folder containing files for the calculation of electron-phonon matrix elements for the 13 spin-up valence bands - with Hubbard U) - pert.in - input file for perturbo.x - coo.kf - initial electron momentum coordinate (k) for perturbo.x - coo_band.qpt - phonon momentum coordinate (q) for perturbo.x - coo.ephmat - output file containing the electron-phonon matrix elements /imsigma (folder containing files for the calculation of Hubbard contribution to the imaginary part of the electron-phonon self-energy ) - pert.in - input file for perturbo.x - coo_band.kpt - initial electron momentum coordinate (k) for perturbo.x - coo.temper - the temperature for the self-energy to be computed for perturbo.x - coo.imsigma - output file containing the imaginary part of the electron-phonon self-energy /spectral (folder containing files for the calculation of electron spectral function) - pert-se.in, pert-se.out - input/output files for calculation of self-energy (imaginary part) in perturbo.x - pert-resigma.in - input file for calculation of self-energy (real part) in perturbo.x - coo.resigma - output file for self-energy (real-part) - coo.selfenergy.h5 - hdf5 database containing the electron-phonon self-energy - pert-cum.in, pert-cum.out - input/output files for calculation of spectral function in perturbo.x - coo_spectral_cumulant.h5 - hdf5 database containint the electron spectral function - coo_band.kpt - initial electron momentum coordinate (k) for perturbo.x - coo.temper - the temperature for the self-energy to be computed for perturbo.x - plot-spectral.jl, spec-func4.pdf - script for plotting and the output pdf