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