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

Ruchika Mahajan, Arti Kashyap, Iurii Timrov,
"Pivotal role of intersite Hubbard interactions in Fe-doped α-MnO2". 

Calculations were performed using the open-source Quantum ESPRESSO distribution (version v.6.6, v.7.0),
which can be freely downloaded from www.quantum-espresso.org

The following codes of Quantum ESPRESSO were used:
pw.x       - self-consistent-field ground-state calculation using density-functional theory (DFT) or
             Hubbard-corrected DFT (DFT+U or DFT+U+V);
hp.x       - the program which computes the Hubbard U and V parameters using density-functional
             perturbation theory;
dos.x      - the program which computes the total density of states (DOS);
projwfc.x  - the program which computes the projected density of states (PDOS).


CONTENT OF FOLDERS AND THE NAME CONVENTIONS (except "pseudopotentials")

  - Each folder starts with a prefix which corresponds to the spin configuration
    (Fe doped α-MnO2: A-FM, B-FM, C-FM, D-FiM, E-FiM ) with "FM" meaning ferromagnetic ordering and "FiM" meaning ferrimagnetic ordering. 


  - Each folder contains a name of the approach that was used to perform calculations
    (DFT, DFT+U, or DFT+U+V).
  - Folders that contain the results computed using DFT+U or DFT+U+V also contain a 
    postfix (OAO) with "OAO" meaning orthogonalized atomic orbitals.

    In these folders the following files are contained:
       - MnO2.vcrelax.in, MnO2.vcrelax.out - input/output files for the structural optimization using pw.x
       - MnO2.scf.1.in, MnO2.scf.1.out     - input/output files for the ground-state calculation using pw.x (with smearing)
       - MnO2.scf.2.in, MnO2.scf.2.out     - input/output files for the ground-state calculation using pw.x (no smearing)
       - MnO2.hp.in, MnO2.hp.out           - input/output files for the calculation of U (and V) using hp.x
       - MnO2.Hubbard_parameters.dat       - output file of hp.x that contains Hubbard parameters
       - MnO2.dos.in, MnO2.dos.out         - input/output files for the total DOS calculation using dos.x
       - MnO2.dos                          - output file of dos.x that contains the total DOS
       - MnO2.pdos.in, MnO2.pdos.out       - input/output files for the PDOS calculation using projwfc.x
       - MnO2.pdos_tot                     - output file of projwfc.x that contains the total DOS and PDOS (summed up)
       - aiida.pdos_atm#*(*)_wfc#*(*)       - output file of projwfc.x that contains the PDOS for each element and 
                                             each orbital (instead of stars there is an atomic type, atomic number, 
                                             and the type of the orbital)

  - "pseudopotentials" is the folder containing pseudopotentials:
       - mn_pbesol_v1.5.uspp.F.UPF         - pseudopotential for Mn
       - O.pbesol-n-kjpaw_psl.0.1.UPF      - pseudopotential for O
       - Fe.pbesol-spn-kjpaw psl.0.2.1.UPF - pseudopotential for Fe
       
         These pseudopotentials were taken from the SSSP library:
         https://www.materialscloud.org/discover/sssp/table/precesion