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

 Fatemeh Haddadi, Edward Linscott, Iurii Timrov, Nicola Marzari, and Marco Gibertini,
 "Hubbard interactions in magnetic monolayers: The case of FePS$_3$ and CrI$_3$"

 Calculations were performed using the open-source Quantum ESPRESSO distribution
 which can be downloaded from www.quantum-espresso.org. 
 The phonon frequencies have been computed using Phonopy package; can be downloaded from https://phonopy.github.io/phonopy/install.html.

 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); (Usage : pw.x < scf.in > scf.out)
 hp.x      - the code that computes the Hubbard U and V parameters using density-functional
             perturbation theory (DFPT); (Usage: hp.x < hp.in > hp.out)
 projwfc.x - the code to compute the projected density of states (PDOS) (Usage : projwfc.x < pdos.in > pdos.out).

 To do phonon calculations using the prepared inputs :
 
 phonopy --qe -c scf.in -p band.conf

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 Description of the contents:
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 We study CrI3 and FePS3 bulk and monolayer systems from PBEsol, PBEsol+U and PBEsol+U+V caculations. For each system there are 3 or 4 subdirectories:
 1. electronic_bands (required inputs to calculate electronic bands)
 2. pdos (required inputs to calculate electronic pdos)
 3. phonon_bands (required inputs to calculate phonon bands)
 4. calculate_Hubbard_parameters (only for PBEsol+U and PBEsol+U+V cases, required inputs to calculate Hubbard U and V in the self consistent process)

 Finally, in each of these subsubfolders the following files can be found:

     - vc*.in                    - input  files for vc-relax calculations using pw.x
     - vc*.out                   - output files for vc-relax calculation
     - scf*.in                   - input  files for  SCF ground-state calculations using pw.x
     - scf*.out                  - output files for SCF ground-state calculations
     - nscf*.in                  - input  files for non-self-consistent calculation on the ground-state using pw.x
     - nscf*.out                 - output files for non-self-consistent calculation on the ground-state 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
     - 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
     - spin_*.gnu                - output files fo electronic bands to be used with gnuplot (for spin up or down)
     - scf-XXX.in (X is a number from 0 to 9)                - inputs files for the distorted structure in odder to calculate the forces using pw.x
     - scf-XXX.out (X is a number from 0 to 9)               - outputs files containing the forces of the distorted structures
     - band.conf                 - input file for phonopy containing supercell size and k-path
     - FORCES_SETS               - files containing the forces collected from scf-XXX.out; band.conf uses this file to calculate phonon frequencies.
     

 The pseudopotentials needed to run the QE calculations are given in the pseudo directories.