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

Oleksandr Motornyi, Nathalie Vast, Iurii Timrov, Oscar Baseggio, Stefano Baroni, Andrea Dal Corso
"Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and 
the Liouville-Lanczos method", Phys. Rev. B (2020).

Calculations were performed using the open-source distributions:
Quantum ESPRESSO (6.4, 6.5), https://www.quantum-espresso.org
THERMO_PW (6.2, 6.3MaX), https://dalcorso.github.io/thermo_pw

The following codes of Quantum ESPRESSO were used:
pw.x                  - self-consistent-field (SCF) ground-state calculation using 
                        density-functional theory (DFT)
turbo_eels.x          - calculation of the Electron Energy Loss Spectra (EELS) using 
                        the Liouville-Lanczos approach of TDDFPT
turbo_spectrum.x      - postprocessing calculation for plotting EELS spectra
simple.x, simple_ip.x - calculation of the dielectic function using random phase approximation (RPA)
			and neglecting local fields effects 
thermo_pw.x           - calculation of EELS using the Liouville-Lanczos approach of TDDFPT

CONTENT OF FOLDERS:
  /data
     /USPP_LDA_vs_GGA_q=0.03_A-1 (comparison of EELS at q=0.03 1/A using LDA and GGA)
     /USPP_LDA_q_variation (EELS at various q using LDA)
     /NCPP_GGA_q=0.03_A-1  (EELS at q=0.03 1/A using GGA)
     The three folders listed above have the following content:
        - Au.scf.in, Au.scf.out                  - input/output files for pw.x
        - Au.tddfpt_eels.in, Au.tddfpt_eels.out  - input/output files for turbo_eels.x
        - Au.tddfpt_pp.in, Au.tddfpt_pp.out      - input/output files for turbo_spectrum.x
        - Au.plot_chi.dat, Au.plot_eps.dat       - files produced by turbo_spectrum.x
        - run                                    - script to run the calculations 
     /NCPP_GGA_SIMPLE_q=0 (dielectric function using NCPP from the SG15 library)
        - Au.scf.in, Au.scf.out                  - input/output files for pw.x (SCF)
        - Au.nscf.in, Au.nscf.out                - input/output files for pw.x (NSCF)
        - Au.simple.in, Au.simple.out            - input/output files for simple.x
        - Au.simple_ip.in, Au.simple_ip.out      - input/output files for simple_ip.x
        - run                                    - script to run the calculations
        All other files in this directory were produced by programs simple.x and simple_ip.x.
     /USPP_LDA_11elec_q=0.03_A-1 (EELS at q=0.03 1/A using LDA and USPP with 11 electrons)
     /NCPP_LDA_No_5d_q=0.03_A-1 (EELS at q=0.03 1/A using LDA with only 1 electron (6s))
     /NCPP_LDA_No_6s_q=0.03_A-1 (EELS at q=0.03 1/A using LDA with only 10 electrons (5d))
        The three folders listed above have the following content:
        - Au.scf.in, Au.scf.out                  - input/output files for thermo_pw.x
        - run                                    - script to run the calculations
        - ph_control                             - input file for thermo_pw.x
        - thermo_control                         - input-cotrol file for thermo_pw.x
        - output_epsilon.ps                      - output figure
        /dynamical_matrices (output data of thermo_pw.x)
        /restart (data for restart)
        /gnuplot_files (scripts to plot figures using gnuplot)

  /pseudopotentials (folder containing pseudopotentials of Au)
        These are the ultrasoft pseudopotentials from the PSlibrary:
        https://dalcorso.github.io/pslibrary/ :
        - Au.pbe-spn-rrkjus_psl.1.0.1.UPF        - USPP-GGA pseudo (19 elec.)
        - Au.pz-spn-rrkjus_psl.1.0.1.UPF         - USPP-LDA pseudo (19 elec.)
	- Au.pz-n-rrkjus_psl.1.0.0.UPF           - USPP-LDA pseudo (11 elec.)
        These are the pseudopotentials generated in this work:
	- Au.pz-d-nc.UPF                         - NCPP-LDA pseudo (10 elec.)
        - Au.pz-s-nc.UPF                         - NCPP-LDA pseudo ( 1 elec.)
        Pseudopotential from the SG15 library 
        http://www.quantum-simulation.org/potentials/sg15_oncv/ :
        - Au_ONCV_PBE-1.0.upf                    - NCPP-GGA pseudo (19 elec.)

  /figures (folder containing figures)