This is a collection of input files, output files, and scripts, which were used to produce all the data reported in the following publication: Iurii Timrov, Francesco Aquilante, Luca Binci, Matteo Cococcioni, and Nicola Marzari, "Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds", Phys. Rev. B (2020). Calculations were performed using the open-source Quantum ESPRESSO distribution (modified version 6.5 that contains the new implementation described in this work). The results of this work can be reproduced using Quantum ESPRESSO version 6.6. The distribution can be freely downloaded from www.quantum-espresso.org. The following codes of Quantum ESPRESSO were used: pw.x - the code that performs self-consistent-field ground-state calculations (to obtain total energy, forces, stress, and other properties) using Hubbard-corrected density-functional theory (DFT+U and DFT+U+V); hp.x - the code that computes the Hubbard U and V parameters using density-functional perturbation theory (DFPT). All the results were obtained for NiO using DFT+U+V. CONTENT OF FOLDERS: /Calc_Hubbard_parameters_atomic (folder containing files for the calculation of Hubbard U and V parameters using atomic orbitals for the Hubbard manifold) /Calc_Hubbard_parameters_ortho-atomic (folder containing files for the calculation of Hubbard U and V parameters using ortho-atomic orbitals for the Hubbard manifold) Both of these folders contain the following files: - README - text file with a summary on the convergence of U and V - run - script to run the calculations - NiO.scf*.in - input files for pw.x - NiO.scf*.out - output files of pw.x - NiO.hp.*.in - input files for hp.x - NiO.hp.*.out - output files of hp.x - NiO.Hubbard_parameters.dat - output files of hp.x containing Hubbard parameters - parameters.in - input files containing Hubbard U and V parameters - parameters.out - output files of hp.x containing Hubbard parameters /Forces_analytical_ortho-atomic (folder containing files for the calculation of the total force and the Hubbard force, using ortho-atomic orbitals, and using the implementation of the analytical formulas for forces) The subfolder /exact contains files with the exact forces, while the subfolder /approximate contains files with the approximate forces (neglecting the contribution from the derivative of the matrix O^{-1/2} - see the discussion in the paper). These subfolders contain the following files: - Data.dat - text file with a summary of the results - run* - scripts to run the calculations - NiO.scf*.in - input files for pw.x - NiO.scf*.out - output files of pw.x - parameters.in - file containing Hubbard U and V parameters /Forces_analytical_atomic (folder containing files for the calculation of the total force and the Hubbard force, using atomic orbitals, and using the implementation of the analytical formulas for forces) The subfolder /Forces_UVatomic contains files obtained using atomic orbitals and using U and V computed with atomic orbitals, while the subfolder /Forces_UVortho-atomic contains files obtained using atomic orbitals and using U and V computed with ortho-atomic orbitals. These subfolders contain the following files: - run* - scripts to run the calculations - NiO.scf*.in - input files for pw.x - NiO.scf*.out - output files of pw.x - parameters.in - file containing Hubbard U and V parameters /Forces_finite_differences_ortho-atomic (folder containing files for the calculation of the total force and the Hubbard force, using ortho-atomic orbitals, and using finite differences of the total energies to compute forces) The subfolder /Displacement_0.15Bohr_for_Ni1 contains files with forces acting on Ni1, N2, O1, and O2 when the atom Ni1 is displaced from its equilibrium by +0.15 Bohr along the [111] direction. This folder contains the following files: - Data.dat - text file with a summary of the results - run* - scripts to run the calculations - NiO.scf*.in - input files for pw.x - NiO.scf*.out - output files of pw.x - parameters.in - file containing Hubbard U and V parameters /Pseudopotentials (folder containing pseudopotentials) - ni_pbesol_v1.4.uspp.F.UPF - pseudopotential for Ni - O.pbesol-n-kjpaw_psl.0.1.UPF - pseudopotential for O These pseudopotentials were chosen using the SSSP library 1.1. See the paper for more details about the pseudopotentials and their origin. /Figures (folder containing figures) - Fig1.agr, Fig1.ps - Figure 1 of the paper