Input and output files, and scripts used to produce the data and the Figures reported in:

"Koopmans spectral functionals: an open-source periodic-boundary implementation."
Nicola Colonna, Riccarod de Gennaro, Edward Linscott, and Nicola Marzari
https://doi.org/10.48550/arXiv.2202.08155


Calculation were performed using the QUANTUM ESPRESSO (QE) distribution (Version 6.6.0).
CODES needed to reproduce the data:
  pw.x       			- self-consistent-field (SCF) and non-SCF calculation using density-functional theory (DFT).
  bands.x      			- post processing for band strucure plot
  ph.x      			- self-consistent-field calculation using density-functional perturbation theory (DFPT)
  wannier90.x 			- code for the Wannierization (wannier90) 
  wann_to_kc.x			- interface between wannier90 and KC codes 
  kc_screen.x 			- code to compute Koopmans screening coefficients 
  kc_ham.x 			- code to compute/interpolate and interpolate the KC hamiltonian 

CONTENT OF THE FOLDER:
  |** SYSTEM=(GaAs LiF ZnO)
  |   |** LDA
  |   |   |- pw_scf.in, pw_scf.out			- input/output pw.x (SCF)
  |   |   |- pw_bands.in, pw_bands.out			- input/output pw.x (BANDS)
  |   |   |- bands.in, bands.out			- input/output bands.x
  |   |   |- bands.dat.gnu				- output of bands.x containing the LDA band structure
  |   |
  |   |** HSE
  |   |   |- pw_scf.in, pw_scf.out			- input/output pw.x
  |   |   |- open_grid.in, open_grid.out		- input/output open_grid.x 
  |   |   |- pw2wann.in, pw2wann.out			- input/output pw2wannier90.x
  |   |   |- wann.win, wann.wout			- input/output wannier90
  |   |   |- wann_band.dat				- output of wannier90 containing the HSE band structure
  |   |    
  |   |** EPS
  |   |   |- pw_scf.in, pw_scf.out			- input/output pw.x
  |   |   |- ph_scf.in, ph_scf.out			- input/output ph.x
  |   |
  |   |** KCWANN [(1) compute wannier function, (2) compute screening parameters, and (3) compute, interpolate, and diagonalization the KI Hamiltonian]
  |   |   |** wann (1)
  |   |   |   |- pw_scf.in, pw_scf.out			- input/output pw.x (SCF)
  |   |   |   |- pw_nscf.in, pw_nscf.out		- input/output pw.x (NSCF)
  |   |   |   |- wann*.win, wann*.wout			- input/output wannier90.x (Occupied/Empty states)
  |   |   |   |- *.pw2wann.in, *.pw2wann.out		- input/putput pw2wannier90.x
  |   |   |   |- wann*_band.dat				- output of wannier90 containing the interpolated LDA band structure
  |   |   |   |- wann_*u*.mat				- output of wannier90 containing the unitary matrices defining the wannier functions. 
  |   |   |
  |   |   |** screen (2)
  |   |   |   |** orb*
  |   |   |   |   |- kc_screen.in, wann2kc.out		- input/output wann_to_kc.x
  |   |   |   |   |- kc_screen.in, kc_screen.out	- input/output kc_screen.x
  |   |   |   |   |- wann*_u_*.mat			- output of previous wannier90 calculation (1) containing the unitary matrices defining the wannier functions
  |   |   |
  |   |   |** hamlt (3) 
  |   |   |   |- file_alpharef.txt			- output of prevous screen calculation containing screening coefficients
  |   |   |   |- wann*_u_*.mat				- output of previous wannier90 calculation (1) containing the unitary matrices defining the wannier functions
  |   |   |   |- wann2kc.in, wann2kc.out		- input/output of wann_to_kc.x
  |   |   |   |- kc_ham.in  kc_ham.out			- input/output of kc_ham.x 
  |   |   |   |- aiida.kc_bands.dat			- output of kc_ham.x containing the (interpolated) KI band structure
  |   |   |   |- aiida.kc_hr.dat			- output of kc_ham.x containing the KI Hamiltonian in R-space (for further PostProc)
  |   |   
  |   |** PLOT 
  |   |   |- plot_bands_(LDA/HSE/KI).gnu		- gnuplot script to generate the band structure plots 
  |   |   |- SYSTEM_(lda/hse/ki).png			- output of plot_bands_(LDA/HSE/KI).gnu. Band structure plots
  | 
  |** pseudo
  |   |- *.upf						- LDA pseudopotentials (from DOJO library) 
  |
  |** validation
  |   |- dos_*.png					- Plot of the DOS used for Figure 2.
  |   |- dos_si-gaas.odp				- libreoffice slide used to generate dos_si-gaas.png
  |   |** SYSTEM = (GaAs, LiF)                          - Folder with additional data and figure reported in the SI of https://doi.org/10.48550/arXiv.2202.08155
  |