This is a collection of input files, output files, and scripts, which were used to produce all the results presented and discussed 
in the following publication:

 "Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals"
  Antimo Marrazzo, and Nicola Colonna

Calculations were performed using Quantum ESPRESSO (QE) v7.1 and v7.3 and Wannier90 v3.1.0

The following codes of Quantum ESPRESSO were used:
pw.x         - used to compute the density-functional theory (DFT) ground state
pw2wannier90 - used to interface QE to Wannier90
opengreid.x  - used to unfold wfc from the Irreducible Brillouin zone to the full BZ (needed for Hybrid functional band structure)
bands.x      - used to generate data file suitable for plotting
kcw.x        - used to compute the Koopmans band structures 
merge_wann.x - tool to merge separate wannierization files into a unique block-diagonal representation

wannier90.x  - used to calculate maximally localized Wannier functions and to perform band structure interpolation

CONTENT OF FOLDERS:

SYSTEM = (GaAs, WSe2, CsPbBr3, CrI3)
 │
 ├── HSE (all SYSTEMs but GaAs)
 │   └── CALCULATION = (noSOC, SOC)
 │       ├── job.sh                                            Submission script
 │       ├── pwscf.in, pwscf.out                               Input/output self-consistent field calculation
 │       └── wannier (only for WSe2 and CrI3)
 │           ├── job_og.sh                                     Submission script 
 │           ├── job_wann.sh                                   Submission script
 │           ├── opengrid.in, opengrid.out                     Input/output wavefunctions unfolding
 │           ├── pw2wan.p2wo, pw2wan.p2wi                      Input/output pw2w90 interface
 │           ├── wann_band.dat                                 Wannier interpolated band structure
 │           ├── wann_band.gnu                                 Script to plot the Wannier interpolated band structure
 │           └── wann.win, wann.wout                           Input/output of the Wannierization
 └── KCW
     ├── CALCULATION = (SOC, noSOC)
     │   ├── 0_dft
     │   │   ├── bands.gnu                                     Band structure in a format readable by gnuplot
     │   │   ├── bands.in, bands.out                           Input/output of bands.x
     │   │   ├── job.sh                                        Submission script
     │   │   ├── pwbands.in, pwbands.out                       Input/output band structure calculations
     │   │   └── pwscf.in, pwscf.out                           Input/output self-consistent field calculation
     │   │  
     │   ├── 1_wannier
     │   │   ├── emp
     │   │   │   ├── job.sh                                    Submission script
     │   │   │   ├── pw2wan.p2wi, pw2wan.p2wo                  Input/output pw2w90 interface
     │   │   │   ├── wann_band.dat                             Wannier interpolated band structure
     │   │   │   ├── wann_band.gnu                             Script to plot the Wannier interpolated band structure
     │   │   │   ├── wann.win, wann.wout                       Input/output of the Wannierization
     │   │   │   ├── wann_centres.xyz                          Wannier centres 
     │   │   │   ├── wann_u_dis.mat                            Wannier disentangle U matix
     │   │   │   └── wann_u.mat                                Wannier U matrix 
     │   │   │    
     │   │   ├── occ
     │   │   │   ├── BLOCK = (block_1, block_2, ... )
     │   │   │   │   ├── job.sh                                Submission script
     │   │   │   │   ├── pw2wan.p2wi, pw2wan.p2wo              Input/output pw2w90 interface
     │   │   │   │   ├── wann_band.dat                         Wannier interpolated band structure
     │   │   │   │   ├── wann_band.gnu                         Script to plot the Wannier interpolated band structure
     │   │   │   │   └── wann.win, wann.wout                   Input/output of the Wannierization
     │   │   │   │ 
     │   │   │   ├── merge.sh                                  Submission script for merge_wann.x
     │   │   │   ├── plot_bands.gnu                            gnuplot script to check Wannier interpolation vs ab-initio DFT bands
     │   │   │   ├── wann_centres.xyz                          merged wannier centres (outcome of merge_wann.x)
     │   │   │   └── wann_u.mat                                merged U matrix (outcome of merge_wann.x)
     │   │   │    
     │   │   ├── job_pwscf.sh                                  Submission script for the SCF and NSCF DFT calculation
     │   │   ├── job_w2kc.sh                                   Submission script for the wannier to kcw interface
     │   │   ├── kc.w2ki, kc.w2ko                              Input/output kcw.x (calculation = wann2kcw) 
     │   │   ├── link_wann.sh                                  Script to link U matrices and centers in occ and emp folders 
     │   │   ├── plot_bands.gnu                                gnuplot script to check Wannier interpolation vs ab-initio DFT bands
     │   │   ├── pwnscf.in, pwnscf.out                         Input/output non self-consistent field calculation
     │   │   └── pwscf.in, pwscf.out                           Input/output self-consistent field calculation
     │   │   
     │   ├── 2_screening
     │   │   ├── job.sh                                        Submission script
     │   │   └── kc.ksi, kc.kso                                Input/output kcw.x (calculation = screening)
     │   │   
     │   ├── 3_hamiltonian_HOW (HOW = beyond2nd || beyond2nd_full || onsite-noalphacorr)
     │   │   ├── job.sh                                        Submission script
     │   │   ├── kc.khi, kc.kho                                Input/output kcw.x (calculation = hamiltonian)
     │   │   ├── file_alpharef.txt                             IF PRESENT, contains screening coefficients to be read by kcw.x
     │   │   ├── <prefix>.kcw_bands.dat                        KI band structure (outcome of kcw.x)
     │   │   ├── <prefix>.kcw_hr.dat                           KI Hamiltonian in Real space (outcome of kcw.x)
     │   │   ├── <prefix>.kcw_hr_emp.dat                       KI Hamiltonian in Real space for empty orbitals only (outcome of kcw.x)
     │   │   └── <prefix>.kcw_hr_occ.dat                       KI Hamiltonian in Real space for occupied orbitals only (outcome of kcw.x)
     │   │   
     │   └── 4_postproc
     │       ├── job.sh                                        Submission script
     │       ├── pw2wan.p2wi, pw2wan.p2wo                      Input/output pw2w90 interface
     │       ├── wann_band.dat                                 Wannier interpolated band structure
     │       ├── wann_band.gnu                                 Script to plot the Wannier interpolated band structure
     │       └── wann.win, wann.wout                           Input/output of the Wannierization
     │  
     ├── alpha_soc-vs-nosoc.dat                                Screening coefficients with and without SOC (raw data)
     ├── ki_bands.png                                          Plot of the KI band structure with and without SOC
     ├── alpha.png                                             Plot of the screening coefficients with and without SOC
     ├── plot_alphas.gnu                                       gnuplot script to generate alpha.png (produced by plot_alpha.sh)
     ├── plot_alphas.sh                                        bash script to parse and plot screening coefficients with and without SOC
     └── plot_bands_son-vs_nosoc.gnu                           gnuplot script to plot KI band structure with and without SOC

Pseudo
 └── FUNCTIONAL = (LDA, PBE, PBE_stringent)
     ├── XXX_r.upf                                             Fully-relativistic pseudopotentials
     └── YYY.upf                                               Scalar-relativistic pseudopotentials