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

Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
"HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory", 
submitted to Comput. Phys. Commun. (2022); arXiv:2203.15684.

Calculations were performed using the open-source Quantum ESPRESSO distribution v7.1. 
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).

CONTENT OF FOLDERS:

 /LiMn0.5Fe0.5PO4, /Li0.5Mn0.5Fe0.5PO4, and /Mn0.5Fe0.5PO4 contain the subfolders: 
 /DFT, /DFT+U, and /DFT+U+V
 Description of files (prefix can be either LMFPO or MFPO):
    - *.scf.1.in      - input  files for  SCF calculations using pw.x (metallic)
    - *.scf.1.out     - output files from SCF calculations using pw.x (metallic)
    - *.scf.2.in      - input  files for  SCF calculations using pw.x (insulating)
    - *.scf.2.out     - output files from SCF calculations using pw.x (insulating)
    - *.hp.in         - input  file for  hp.x
    - *.hp.out        - output file from hp.x
    - *.Hubbard_parameters.dat - output file from hp.x containing Hubbard U (and V)
    - HUBBARD.dat     - output file with the Hubbard parameters

  /Bulk_Li (folder containing files for bulk Li)
    - Li.scf.in       - input file for pw.x
    - Li.scf.out      - output file of pw.x

  /Pseudopotentials (folder containing pseudopotentials)
     - li_pbesol_v1.4.uspp.F.UPF         - pseudopotential for Li
     - mn_pbesol_v1.5.uspp.F.UPF         - pseudopotential for Mn
     - Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF - pseudopotential for Fe
     - O.pbesol-n-kjpaw_psl.0.1.UPF      - pseudopotential for O
     - P.pbesol-n-rrkjus_psl.1.0.0.UPF   - pseudopotential for P
     These pseudopotentials were chosen using the SSSP library 1.1 (efficiency).
     See the paper for more details about the pseudopotentials and their origin.