This is a collection of input files, output files, and scripts, which were used to produce all the simulation results presented and discussed in the following publication: "Flat-band hybridization between f and d states near the Fermi energy of SmCoIn5" David W. Tam, Nicola Colonna, Fatima Alarab, Vladimir Strocov, Dariusz Jakub Gawryluk, Ekaterina Pomjakushina, and Michel Kenzelmann Calculations were performed using the Quantum ESPRESSO (QE) distribution. The following codes of Quantum ESPRESSO were used: pw.x - used to compute the density-functional theory (DFT) or the Hubbard-corrected DFT (DFT+U) ground state hp.x - used to compute ab-initio the Hubbard parameter U using a linear-response approach; bands.x - used to generate data file suitable for plotting projwfc.x - used to compute the projected density of states. For the unfolding, the unfold_x code was used (https://bitbucket.org/bonfus/unfold-x/src/master/) git commit: f356c64f3911a56df7b7b884f54bdd3d5e9aef30 unklist.x - used to generate the list of kpoints for the NSCF calculations in the sqrt(2)xsqrt(2)x1 10-atoms cell unfold.x - used to unfold the sqrt(2)xsqrt(2)x1 10-atoms cell bands onto the Brillouin zone of the primitive 5-atom cell. CONTENT OF FOLDERS: **patch_unfold-x.txt - modification of unfold_x code to produce formatted data files | **4f_valence SYSTEM=(Sm_3plus, Sm_2plus) | |** PWscf (folder containing files for the calculation of the DFT equilibrium structure) | |- pwscf.in, pwscf.out - input/output files for pw.x | |** HP/iter* (folder containing files for U parameter calculations) | |- pwscf.in, pwscf.out - input/output files for pw.x | |- hp.in, hp.out - input/output files for hp.x | |- aiida.Hubbard_parameters.dat - final result of the hp calculation | |** PDOS (folder containing files for DOS and PDOS calculations) | |- pwnscf.in, pwnscf.out - input/output files for pw.x | |- projwfc.in, projwfc.out - input/output files for projwfc.x | |- SmCoIn5.pdos_tot - file containing the DOS | |- SmCoIn5.pdos_atm#XXX_wfcYYY - file containing the projected DOS for atom XXX and atomic orbital YYY | |- plot_dos_Sm-Co.gnu - gnuplot script to reproduce the figure reported in the paper | |- pdos_Sm-Co.png - png file output of plot_dos_Sm-Co.gnu | |** unfold_x | |- pdos_unfold.f90, pdos_unfold.x - fortran code and executable to calculate the PDOS from the outputs of unfold_x | |- pwbnd.template - template for the band calculation for the different paths in the Brilloiun zone | | | |** SCF | | |- pwscf.in, pwscf.out - input/output files for pw.x | | |- job.sh - submission script | | | |** PATH=(GXG, XMX, ZRZ, kz_0.20) | | |- unklist.in, unklist.out - input/output to generate the band structure path in Brilloiun zone of the supercell given the path in Brillouin zone of the primitive cell (unklist.x) | | |- pwbnd.in, pwbnd.out - input/output for the band structure calculation in the supercell (pw.x) | | |- unfold.in, unfold.out - input/output of the unfolding code (unfold.x) | | |- unfold.dat/unfold.dat_formatted - unfolded band structure (unformatted and formatted) | | |- unfold_pdos.dat - unfolded DOS (output of pdos_unfold.x) | | |- multiplot.sh - script to generate all the data need for the plots | | |- multiplot.gnu - gnuplot script to produce plots of the band structure and PDOS | | |- multiplot_fermi.sh - gnuplot script to produce plots of the band structure and PDOS around Fermi | | |- PATH_png/PATH_fermi.png - outputs of the above scripts | | |- job.sh - submission script for the unfold_x calculations | | | | **atomproj | | | |- projwfc.in, projwfc.out - input/output of the PDOS calculation (projwfc.x) | | | |- generate_gnuplot.sh - bash script to generate the orbital-resolved band structures | | | |- generate_gnuplot_fermi.sh - bash script to generate the orbital-resolved band structures around Fermi | | | | (for CHANNEL in Co-3d, In1-5s, In1-5p, In2-5s, In2-5p, Sm-4f) | | | | |- unfold_CHANNEL.in -unfold_CHANNEL.out - input/output of the unfolding code (unfold.x) | | | | |- unfold_CHANNEL.dat/unfold_CHANNEL.dat_formatted - unfolded band structure (unformatted and formatted) | | | | |- compare_CHANNEL.gnu - gnuplot script to compare the orbital resolved bands with and without 4f states in the valence | | | | |- compare_CHANNEL_fermi.gnu - gnuplot script to compare the orbital resolved bands around Fermi with and without 4f states in the valence | **4f_core | |** PWscf (folder containing files for the calculation of the DFT equilibrium structure) | |- pwscf.in, pwscf.out - input/output files for pw.x | |** BANDS (folder containing the band structure calculation along the selected cut in the Brillouin zone) | | | |**PATH=(GXG, XMX, ZRZ, kz_0.20) | | |- pwbands.in, pwbands.out - input/output for the band structure calculation in the supercell (pw.x) | | |- bands.in, bands.out - input/output to generate data files for plotting (bands.x) | | |- projwfc.in, projwfc.out - input/output for pdos calculation (projwfc.x) | | |- SmCoIn5.pdos_* - output data file of projwfc.x. | | |- SmCoIn5.gnu - output of bands.x. Contains band structure in a format suitable for plotting | | |- fatbands.sh - script to generate data file containing the band structure plus projections on selected CHANNELS | | |- SmCoIn5_bands_CHANNEL.gnu - output of fatbands.sh. | | |- generate_plot_CHANNEL.sh - bash script to generate fatbands plots for selected channels | | |- plot_CHANNEL.gnu - gnuplot scripts produced by generate_plot_CHANNEL.sh | | |- SmCoIn5_bands_CHANNEL.png - plots produced by plot_CHANNEL.gnu **pseudo (folder containing pseudopotentials. These are the pseudopotentials from the SSSP library https://www.materialscloud.org/discover/sssp/table/efficiency) | |- co_pbesol_v1.2.uspp.F.UPF |- In.pbesol-dn-rrkjus_psl.0.2.2.UPF |- Sm.GGA-PBESOL-paw.UPF |- Sm.pbesol-spdn-kjpaw_psl.1.0.0_NsC.UPF