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

 Iurii Timrov, Michele Kotiuga, and Nicola Marzari,
 "Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials",
 submitted to Phys. Chem. Chem. Phys. (2023); arXiv:2301.11143.

 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 /LixMn2O4 and /LixMn1.5Ni0.5O4 contain files for the two materials: LixMn2O4 and LixMn1.5Ni0.5O4. 
 Each of these folders contain subfolders for two concentrations x of Li (x=0 and x=1).
 In turn, these subfolders contain the subsubfolders /DFT, /DFT_plus_U, and /DFT_plus_UV
 that correspond to three approaches: DFT, DFT+U, and DFT+U+V.
 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 v1.1 (precision)
     - li_pbesol_v1.4.uspp.F.UPF     - pseudopotential for Li
     - mn_pbesol_v1.5.uspp.F.UPF     - pseudopotential for Mn
     - ni_pbesol_v1.4.uspp.F.UPF     - pseudopotential for Ni
     - O.pbesol-n-kjpaw_psl.0.1.UPF  - pseudopotential for O