This is a collection of input files, output files, and scripts, which were used to produce all the data reported in the following publication: Andrea Floris, Iurii Timrov, Burak Himmetoglu, Nicola Marzari, Stefano de Gironcoli, Matteo Cococcioni, "Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials", arXiv:1910.06195. Calculations were performed using the open-source Quantum ESPRESSO distribution (version 6.4.1), which can be freely downloaded from www.quantum-espresso.org 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); q2r.x - the code which performs a Fourier transformation of the matrix of force constants from reciprocal space to real space; matdyn.x - the code which computes phonon frequencies using the interpolation technique; plotband.x - the code which plots the phonon dispersion; matdyn.x - the code which computes the phonon density of states; hp.x - the code which computes the Hubbard U parameter using density-functional perturbation theory CONTENT OF FOLDERS: /CoO /noU (calculation performed without Hubbard U, i.e. U=0) /withU (calculation performed with Hubbard U) /calculation_of_U (folder containing files for the calculation of Hubbard U) - CoO.scf.in, CoO.scf.out - input/output files for pw.x - CoO.hp.in, CoO.hp.out - input/output files for hp.x - CoO.Hubbard_parameters.dat - output file containing the value of U - run - script to run the calculations /structural_optimization (folder containing files for the structural optimization) - CoO.vcrelax.in, CoO.vcrelax.out - input/output files for pw.x - run - script to run the calculations /phonons (folder containing files for the calculation of phonons) - CoO.scf.in, CoO.scf.out - input/output files for pw.x - CoO.ph.*.in, CoO.ph.*.out - input/output files for ph.x - CoO.q2r.in, CoO.q2r.out - input/output files for q2r.x - CoO.matdyn.in, CoO.matdyn.out - input/output files for matdyn.x - CoO.plotband.in, CoO.plotband.out - input/output files for plotband.x - run - script to run the calculations All other files in this repository are intermediate files which were generated during calculations. Their meaning is explained in the documentation of Quantum ESPRESSO. /LiCoO2 /noU (calculation performed without Hubbard U, i.e. U=0) /withU (calculation performed with Hubbard U) /calculation_of_U (folder containing files for the calculation of Hubbard U) - LiCoO2.scf.in, LiCoO2.scf.out - input/output files for pw.x - LiCoO2.hp.in, LiCoO2.hp.out - input/output files for hp.x - LiCoO2.Hubbard_parameters.dat - output file containing the value of U - run - script to run the calculations /structural_optimization (folder containing files for the structural optimization) - LiCoO2.vcrelax.in, LiCoO2.vcrelax.out - input/output files for pw.x - run - script to run the calculation /phonons (folder containing files for the calculation of phonons) - LiCoO2.scf.in, LiCoO2.scf.out - input/output files for pw.x - LiCoO2.ph.*.in, LiCoO2.ph.*.out - input/output files for ph.x - LiCoO2.q2r.in, LiCoO2.q2r.out - input/output files for q2r.x - LiCoO2.matdyn.in, LiCoO2.matdyn.out - input/output files for matdyn.x - LiCoO2.plotband.in, LiCoO2.plotband.out - input/output files for plotband.x - run - script to run the calculations All other files in this repository are intermediate files which were generated during calculations. Their meaning is explained in the documentation of Quantum ESPRESSO. /pseudopotentials (folder containing pseudopotentials) - li_pbesol_v1.4.uspp.F.UPF - pseudopotential for Li - co_pbesol_v1.2.uspp.F.UPF - pseudopotential for Co - o_pbesol_v1.2.uspp.F.UPF - pseudopotential for O These are the ultrasoft pseudopotentials (PBEsol functionals) from the GBRV library: www.physics.rutgers.edu/gbrv /figures (folder containing figures) - Fig1.agr, Fig1.ps - Figure 1 of the paper (CoO) - Fig2.agr, Fig2.ps - Figure 2 of the paper (CoO) - Fig3.agr, Fig3.ps - Figure 3 of the paper (LiCoO2) /Supplemental_Material (folder containing the Supplemental Material) /S1 (Benchmark of DFPT+U for US and PAW PPs on polar insulators) /S2 (Benchmark of the nonanalytic term of the dynamical matrix in DFPT+U) /S3 (Benchmark of DFPT+U for metallic systems) /pseudopotentials (folder containing pseudopotentials) /figures (folder containing figures)