This is a collection of input files and output files which were used to produce the carrier mobility data of naphthalene using the Boltzmann transport equation (BTE), as reported in the following publication: Benjamin K. Chang, Jin-Jian Zhou, Nien-En Lee, and Marco Bernardi, "Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach", arXiv:2106.09810. This collection provides the epwan (electron-phonon matrix elements in the Wannier function basis) database file for naphthalene at four temperatures (100, 160, 220, and 300 K), which can be used to carry out transport calculations using PERTURBO. The epwan files were prepared as follows: 1. Density function theory (DFT) calculations were performed to find the electronic ground state using the Quantum ESPRESSO - pw.x program. 2. Density functional perturbation theory (DFPT) calculations were performed to find the phonon energy and perturbation potential using the Quantum ESPRESSO - ph.x program. 3. Wannier functions were constructed using the Wannier90 - wannier90.x program. 4. Electronic band structure data were refined by the GW correction using the YAMBO - yambo and ypp programs. 5. The epwan files were obtained using the above data by the PERTURBO - qe2pert.x program. For details of the preparation of epwan files, please refer to the manuscript. All files included in this collection are either used as input or generated as output by the following open-source program: PERTURBO - perturbo.x ===== CONTENT OF FOLDERS ===== /naph-perturbo /${T}K (T=100, 160, 220, 330 - folders for the four temperatures) /${CARRIER} (CARRIER='Electron' or 'Hole' - folders for the two types of charge carriers) - Naph_epwan.h5 - input hdf5 database file containing the electron-phonon matrix elements in the real-space Wannier function basis /BTE-rta (folder for BTE calculation with relaxation time approximation) /setup (folder for setting up k-grids) - pert-setup.in - input file - Naph.temper - input file containing the Fermi level and temperature information - Naph_tet.kpt, Naph_tet.h5 - output files containing the k-grid information - pert-setup.out - output log file /imsigma (folder for the calculation of the imaginary part of electron-phonon self-energy) - pert-imsigma.in - input file - Naph.imsigma - output file containing the imaginary part of electron-phonon self-energy - pert-imsigma.out - output log file /trans (folder for the mobility calculation using BTE) - pert-trans.in - input file - Naph.cond - output file containing the carrier mobility - pert-trans.out - output log file /BTE-ita (folder for BTE calculation with iterative approach, T=220 and CARRIER='Electron' only) /setup (folder for setting up k-grids) - pert-setup.in - input file - Naph.temper - input file containing the Fermi level and temperature information - Naph_tet.kpt, Naph_tet.h5 - output files containing the k-grid information - pert-setup.out - output log file /trans (folder for the mobility calculation using BTE) - pert-trans.in - input file - Naph.cond - output file containing the carrier mobility - pert-trans.out - output log file