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)