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

 Iurii Timrov, Francesco Aquilante, Matteo Cococcioni, and Nicola Marzari,
 "Accurate electronic properties and intercalation voltages of olivine-type 
 Li-ion cathode materials from extended Hubbard functionals",
 submitted to PRX Energy (2022); arXiv:2203.15732.

 Calculations were performed using the open-source Quantum ESPRESSO distribution (version 6.7)
 which can be downloaded from www.quantum-espresso.org.

 The following codes of Quantum ESPRESSO were used:
 pw.x      - the code that performs self-consistent-field (SCF) 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);
 dos.x     - the code to compute the total density of states (DOS);
 projwfc.x - the code to compute the projected density of states (PDOS).

 DESCRIPTION AND CONTENT OF FOLDERS:

 The folders /LixMnPO4, /LixFePO4, and /LixMn0.5Fe0.5PO4 contain files for the three
 materials: LixMnPO4, LixFePO4, and LixMn0.5Fe0.5PO4. Each of these folders contain
 subfolders for various concentrations x of Li (0.00, 0.25, 0.50, 0.75, and 1.00).
 In turn, these subfolders contain the subsubfolders /DFT, /DFT_plus_U, /DFT_plus_UV, and 
 /HSE06 that correspond to four approaches: DFT, DFT+U, DFT+U+V, and HSE06.
 The subsubfolder /Configurations for x=0.50 contains the data for various Li arrangements.
 Finally, in each of these subsubfolders the following files can be found:

     - *.vcrelax.*.in  - input  files for vc-relax calculations using pw.x
     - *.vcrelax.*.out - output files from vc-relax calculation using pw.x
     - *.scf.*.in      - input  files for  SCF ground-state calculations using pw.x
     - *.scf.*.out     - output files from SCF ground-state calculations using pw.x
     - *.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)
     - parameters.in   - input  file containing Hubbard U and V
     - parameters.out  - output file containing Hubbard U and V
     - *.dos.in        - input  file for  the total DOS calculation using dos.x
     - *.dos.out       - output file from the total DOS calculation using dos.x
     - *.dos           - output file containing the total DOS
     - *.pdos.in       - input  file for  the PDOS calculation using projwfc.x
     - *.pdos.out      - output file from the PDOS calculation using projwfc.x
     - *.pdos_tot      - output file containing the DOS and summed PDOS
     - *.pdos_atm#*(*)_wfc#*(*) - output files from projwfc.x with the PDOS for each orbital of each atom

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

  /Pseudopotentials (folder containing pseudopotentials)
    /SSSP (SSSP v1.1 precision library)
     - 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
    /PseudoDojo (PseudoDojo library)
     - Li.upf - pseudopotential for Li
     - Mn.upf - pseudopotential for Mn
     - Fe.upf - pseudopotential for Fe
     - O.upf  - pseudopotential for O
     - P.upf  - pseudopotential for P