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;
hp.x       - the program which computes the Hubbard U parameters using density-functional
             perturbation theory;


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

  - Each folder starts with a prefix which corresponds to the Bulk Mn and Fe calculations ( Fe and Mn ). 


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

    In these folders the following files are contained:

    for Bulk Fe

       - Fe.vcrelax.in, Fe.vcrelax.out     - input/output files for the structural optimization using pw.x 
       - Fe.scf.in, Fe.scf.out             - input/output files for the ground-state calculation using pw.x (with smearing) 
       - Fe.hp.in, Fe.hp.out               - input/output files for the calculation of U (and V) using hp.x 
       - aiida.Hubbard_parameters.dat      - output file of hp.x that contains Hubbard parameters 


    for Bulk Mn

       - Mn.vcrelax.in, Mn.vcrelax.out     - input/output files for the structural optimization using pw.x 
       - Mn.scf.in, Mn.scf.out             - input/output files for the ground-state calculation using pw.x (with smearing) 

      

  - "pseudopotentials" is the folder containing pseudopotentials:
       - mn_pbesol_v1.5.uspp.F.UPF         - pseudopotential for Mn
       - 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