├── .gitignore ├── CONTRIBUTING.md ├── COPYING ├── README.md ├── src ├── Doxyfile ├── Makefile ├── abinit_related_modules │ └── read_abinit_wavefunctions_mod.f90 ├── band_unfolding_routines_mod.f90 ├── cla_wrappers_mod.f90 ├── constants_and_types_mod.f90 ├── crystals_mod.f90 ├── external │ ├── Makefile │ ├── claf90.tgz │ ├── espresso-5.1_modules_for_BandUP.tgz │ └── spglib-1.5.2.tgz ├── general_io_mod.f90 ├── io_routines_mod.f90 ├── lists_and_seqs_mod.f90 ├── main_BandUP.f90 ├── main_get_SCKPTS_pre_BandUP.f90 ├── math_mod.f90 ├── python_interface │ ├── bandup │ └── bandupy │ │ ├── __init__.py │ │ ├── argparse_wrapper.py │ │ ├── build.py │ │ ├── constants.py │ │ ├── custom_colormaps │ │ ├── Flame.cmap │ │ └── MyColMaps.py │ │ ├── defaults.py │ │ ├── figs.py │ │ ├── files.py │ │ ├── lists.py │ │ ├── orbital_contributions.py │ │ ├── plot.py │ │ ├── plot_gui │ │ ├── __init__.py │ │ ├── main_window.py │ │ ├── main_window.ui │ │ └── output_window.ui │ │ ├── runners.py │ │ ├── sysargv.py │ │ ├── unfolding_density_op.py │ │ ├── vasp.py │ │ ├── version.py │ │ └── warnings_wrapper.py ├── qe_related_modules │ └── read_qe_wavefunctions_mod.f90 ├── strings_mod.f90 ├── symmetry_mod.f90 ├── time_mod.f90 ├── units_mod.f90 └── vasp_related_modules │ ├── read_vasp_files_mod.f90 │ ├── read_wavecar_mod.f90 │ └── write_vasp_files_mod.f90 ├── tutorial ├── ABINIT │ ├── example_1_graphene_rectangular_SC │ │ ├── step_1_get_converged_charge_density │ │ │ ├── 06-C.GGA.fhi │ │ │ ├── README │ │ │ ├── graphene_rect_SC_abinit.files │ │ │ ├── graphene_rect_SC_chg.in │ │ │ └── job.sh │ │ ├── step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs │ │ │ ├── KPOINTS_prim_cell.in │ │ │ ├── README │ │ │ ├── prim_cell_lattice.in │ │ │ ├── run_BandUP_get_sckpts_to_be_unfolded.sh │ │ │ └── supercell_lattice.in │ │ ├── step_3_get_SC_wavefunctions_to_be_used_for_unfolding │ │ │ ├── 06-C.GGA.fhi │ │ │ ├── README │ │ │ ├── graphene_rect_SC_WF.in │ │ │ ├── graphene_rect_SC_abinit_WF.files │ │ │ └── job.sh │ │ └── step_4_run_BandUP_and_plot │ │ │ ├── README │ │ │ └── run_BandUP_unfold_and_plot_tasks.sh │ └── example_2_bulk_Si │ │ ├── README.Instructions │ │ ├── step_1_get_converged_charge_density │ │ ├── 14si.psp │ │ ├── README │ │ ├── bulk_Si_chg.files │ │ ├── bulk_Si_chg.in │ │ └── job.sh │ │ ├── step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs │ │ ├── KPOINTS_prim_cell.in │ │ ├── README │ │ ├── prim_cell_lattice.in │ │ ├── run_BandUP_get_sckpts_to_be_unfolded.sh │ │ └── supercell_lattice.in │ │ ├── step_3_get_SC_wavefunctions_to_be_used_for_unfolding │ │ ├── 14si.psp │ │ ├── README │ │ ├── bulk_Si_WF.files │ │ ├── bulk_Si_WF.in │ │ └── job.sh │ │ └── step_4_run_BandUP_and_plot │ │ ├── README │ │ └── run_BandUP_unfold_and_plot_tasks.sh ├── Quantum_ESPRESSO │ ├── example_1_graphene_rectangular_SC │ │ ├── step_1_get_converged_charge_density │ │ │ ├── README │ │ │ ├── graphene_rect_SC_pwscf.in │ │ │ └── job.sh │ │ ├── step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs │ │ │ ├── KPOINTS_prim_cell.in │ │ │ ├── README │ │ │ ├── prim_cell_lattice.in │ │ │ ├── run_BandUP_get_sckpts_to_be_unfolded.sh │ │ │ └── supercell_lattice.in │ │ ├── step_3_get_SC_wavefunctions_to_be_used_for_unfolding │ │ │ ├── graphene_rect_SC_pwscf_bands.in │ │ │ └── job.sh │ │ └── step_4_run_BandUP_and_plot │ │ │ ├── README │ │ │ └── run_BandUP_unfold_and_plot_tasks.sh │ ├── example_2_bulk_Si │ │ ├── README.Instructions │ │ ├── step_1_get_converged_charge_density │ │ │ ├── README │ │ │ ├── bulk_Si_pwscf.in │ │ │ └── job.sh │ │ ├── step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs │ │ │ ├── KPOINTS_prim_cell.in │ │ │ ├── README │ │ │ ├── prim_cell_lattice.in │ │ │ ├── run_BandUP_get_sckpts_to_be_unfolded.sh │ │ │ └── supercell_lattice.in │ │ ├── step_3_get_SC_wavefunctions_to_be_used_for_unfolding │ │ │ ├── bulk_Si_pwscf_bands.in │ │ │ └── job.sh │ │ └── step_4_run_BandUP_and_plot │ │ │ ├── README │ │ │ └── run_BandUP_unfold_and_plot_tasks.sh │ └── upf_files │ │ ├── C.pbe-rrkjus.UPF │ │ ├── README │ │ └── Si.pbe-rrkj.UPF ├── README └── VASP │ ├── example_1_graphene_rectangular_SC │ ├── README.Instructions │ ├── step_1_get_converged_CHGCAR │ │ ├── README │ │ ├── job.sh │ │ └── vasp_input_to_get_CHGCAR │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR_graphene_rect_zigzag_2x3 │ │ │ ├── POSCARs │ │ │ ├── POSCAR_graphene_PC │ │ │ └── POSCAR_graphene_rect_zigzag_unit_cell │ │ │ └── POTCAR │ ├── step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs │ │ ├── KPOINTS_prim_cell.in │ │ ├── README │ │ ├── prim_cell_lattice.in │ │ ├── run_BandUP_get_sckpts_to_be_unfolded.sh │ │ └── supercell_lattice.in │ ├── step_3_get_SC_wavefunctions_to_be_used_for_unfolding │ │ ├── README │ │ ├── job_for_band_unfolding.sh │ │ └── vasp_input_files │ │ │ ├── INCAR │ │ │ └── POTCAR │ ├── step_4_run_BandUP_and_plot │ │ ├── README │ │ └── run_BandUP_unfold_and_plot_tasks.sh │ └── step_5_band_broadenings │ │ ├── README │ │ └── find_band_centers_and_broadenings.py │ ├── example_2_bulk_Si │ ├── README.Instructions │ ├── step_1_get_converged_CHGCAR │ │ ├── README │ │ ├── job.sh │ │ └── vasp_input_to_get_CHGCAR │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR_Si_SC │ │ │ └── POTCAR │ ├── step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs │ │ ├── KPOINTS_prim_cell.in │ │ ├── README │ │ ├── prim_cell_lattice.in │ │ ├── run_BandUP_get_sckpts_to_be_unfolded.sh │ │ └── supercell_lattice.in │ ├── step_3_get_SC_wavefunctions_to_be_used_for_unfolding │ │ ├── README │ │ ├── job_for_band_unfolding.sh │ │ └── vasp_input_files │ │ │ ├── INCAR │ │ │ └── POTCAR │ └── step_4_run_BandUP_and_plot │ │ ├── README │ │ └── run_BandUP_unfold_and_plot_tasks.sh │ ├── example_3_bulk_Si_other_set_of_pcbz_directions │ ├── README.Instructions │ ├── step_1_get_converged_CHGCAR │ │ ├── README │ │ ├── job.sh │ │ └── vasp_input_to_get_CHGCAR │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR_Si_SC │ │ │ └── POTCAR │ ├── step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs │ │ ├── KPOINTS_prim_cell.in │ │ ├── README │ │ ├── prim_cell_lattice.in │ │ ├── run_BandUP_get_sckpts_to_be_unfolded.sh │ │ └── supercell_lattice.in │ ├── step_3_get_SC_wavefunctions_to_be_used_for_unfolding │ │ ├── README │ │ ├── job_for_band_unfolding.sh │ │ └── vasp_input_files │ │ │ ├── INCAR │ │ │ └── POTCAR │ └── step_4_run_BandUP_and_plot │ │ ├── README │ │ └── run_BandUP_unfold_and_plot_tasks.sh │ └── example_4_graphene_on_copper │ ├── README.Instructions │ ├── step_1_get_converged_CHGCAR │ ├── README │ ├── job.sh │ └── vasp_input_to_get_CHGCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR_graphene_Cu111 │ │ └── POTCAR │ ├── step_2_get_kpts_to_be_used_in_the_SC_band_struc_calcs │ ├── KPOINTS_prim_cell.in │ ├── README │ ├── prim_cell_lattice.in │ ├── run_BandUP_get_sckpts_to_be_unfolded.sh │ └── supercell_lattice.in │ ├── step_3_get_SC_wavefunctions_to_be_used_for_unfolding │ ├── README │ ├── job_for_band_unfolding.sh │ └── vasp_input_files │ │ ├── INCAR │ │ └── POTCAR │ └── step_4_run_BandUP_and_plot │ ├── 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