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)