This is a collection of input and output files which were used to produce the data reported in the following publication:

Wooil Yang, Iurii Timrov, Francesco Aquilante, and Young-Woo Son,
"Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-based approach", 
npj Computational Materials (2026); arXiv:2512.16803.

Calculations were performed using the open-source Quantum ESPRESSO (QE) distribution, 
which can be freely downloaded from www.quantum-espresso.org.
Additionally, the modified in-house QE code for eACBN0 calculations is available at https://github.com/KIAS-CMT/DFT-U-V.

The following codes of Quantum ESPRESSO were used:
pw.x  - the code that performs self-consistent-field calculations 
        using DFT+U and DFT+U+V and computes the Hubbard parameters using the eACBN0 functional;
hp.x  - the code that computes the Hubbard parameters using density-functional perturbation theory (DFPT).

CONTENT OF FOLDERS:

1. Calculation of the Hubbard U and V parameters using Quantum ESPRESSO.
   Folder /Main_paper contains the data presented in the main text, 
   while /Supplemental_information contains the data presented in the Supplemental information.
   For each material there is a separate folder:
   /BaTiO3, /CoO, /FeO, /MnO, /NiO, /ZnO, and /ZrO2 
   All results are obtained using the GBRV pseudopotentials, except the folder /PSlibrary_results 
   that contains the results obtained using the pseudopotentialsi from the PSlibrary.

   Each of these folders contains the subfolders:
   /ACBN0_U_sc             - Hubbard U calculation using ACBN0 self-consistently without geometry optimization, 
   /eACBN0_UV_sc           - Hubbard U and V calculation using eACBN0 self-consistently without geometry optimization, 
   /LRT_sc                 - Hubbard U and V calculations using LRT self-consistently without geometry optimization, 
   /ACBN0_U_structure_sc   - Hubbard U calculation using ACBN0 self-consistently with geometry optimization, 
   /eACBN0_UV_structure_sc - Hubbard U and V calculation using eACBN0 self-consistently with geometry optimization,
   /LRT_structure_sc       - Hubbard U and V calculations using LRT self-consistently with geometry optimization.

   /LRT_sc, /LRT_structure_sc contains:
   /LRT_U (Hubbard U calculation), /LRT_UV (Hubbard U and V calculation)

   /ACBN0_U, /eACBN0_UV, /LRT_U, /LRT_UV contains:
   /with_O_2p (U on O-2p is included), /without_O_2p (U on O-2p is not included)

   Sme of these folders contain the subfolders:
   /1_cycle, /2_cycle, ... - these are the iterations in the self-consistent cycle
   - *.vcrlx.in               - input file for the structural optimization using pw.x
   - *.vcrlx.out              - output file from the structural optimization
   - *.gga.*.in               - input files for SCF calculations without Hubbard correction using pw.x (GGA)
   - *.gga.*.out              - output files from SCF calculations without Hubbard correction (GGA)
   - *.scf.*.in               - input files for SCF calculations using pw.x
   - *.scf.*.out              - output files from SCF calculations
   - *.nscf.*.in              - input files for NSCF calculations using pw.x
   - *.nscf.*.out             - output files from NSCF calculations
   - *.hp.in                  - input file for the calculation of U (and V) using hp.x
   - *.hp.out                 - output file from the calculation of U (and V) 
   - *.Hubbard_parameters.dat - output file from hp.x containing Hubbard U (and V)

2. Jupyter_notebook_to_plot_figures.ipynb
   This is the Jupyter notebook for plotting figures using Python.