├── 0_structure_preparation ├── 1_c3n4 │ ├── CN1x1.xyz │ ├── README.md │ ├── c3n4-qd.xyz │ └── c3n4.xyz └── 3_BA2_PbI4 │ ├── 2102937.cif │ ├── README.md │ ├── supercell.vasp │ ├── unit_cell.vasp │ └── vasp_xyz.py ├── 10_supercell ├── 3_BA2_PbI4 │ ├── BASIS_ADMM │ ├── BASIS_ADMM_MOLOPT │ ├── BASIS_MOLOPT │ ├── GTH_POTENTIALS │ ├── POTENTIAL │ ├── b3lyp.inp │ ├── dftd3.dat │ ├── pbe-tddft.inp │ ├── pbe.inp │ └── supercell.xyz └── README.md ├── 1_energy └── 1_c3n4 │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── c3n4.xyz │ ├── energy.inp │ ├── output.tar.bz2 │ └── submit.slm ├── 2_convergence_analysis ├── 1_c3n4 │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── c3n4.xyz │ ├── dftd3.dat │ ├── energy.inp │ ├── output.tar.bz2 │ └── submit.slm ├── 3_BA2_PbI4 │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── conv_anal.sh │ ├── dftd3.dat │ ├── energy.inp │ └── unit_cell.xyz └── README.md ├── 3_geometry_optimization ├── 1_c3n4 │ ├── 1_wavelet │ │ ├── BASIS_MOLOPT │ │ ├── POTENTIAL │ │ ├── c3n4.xyz │ │ ├── dftd3.dat │ │ ├── geo_opt.in │ │ ├── output.tar.bz2 │ │ └── submit.slm │ └── 2_pbc │ │ ├── BASIS_MOLOPT │ │ ├── POTENTIAL │ │ ├── c3n4.xyz │ │ ├── dftd3.dat │ │ ├── geo_opt.in │ │ ├── output.tar.bz2 │ │ └── submit.slm ├── 3_BA2_PbI4 │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── dftd3.dat │ ├── geo_opt.inp │ ├── optimized_BA2_PbI4.xyz │ └── unit_cell.xyz └── README.md ├── 4_cell_optimization ├── 3_BA2_PbI4 │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── cell_opt.inp │ ├── dftd3.dat │ └── unit_cell.xyz └── README.md ├── 5_tddft ├── 1_c3n4 │ ├── BASIS_MOLOPT │ ├── C3N4-QD-RESTART.tdwfn │ ├── C3N4-QD-RESTART.wfn │ ├── C3N4-QD-RESTART.wfn.bak-1 │ ├── C3N4-QD-k1-1.pdos │ ├── C3N4-QD-k2-1.pdos │ ├── C3N4-QD-k3-1.pdos │ ├── POTENTIAL │ ├── c3n4.xyz │ ├── dftd3.dat │ ├── slurm-6572145.out │ ├── submit.slm │ ├── tddft.in │ └── tddft.log ├── 2_adamantane │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── c10h16-RESTART.tdwfn │ ├── c10h16-RESTART.tdwfn.bak-1 │ ├── c10h16-RESTART.wfn │ ├── c10h16-k1-1.pdos │ ├── c10h16-k2-1.pdos │ ├── clean.sh │ ├── coord.xyz │ ├── cp2k_input_template.inp │ ├── out.log │ ├── slurm-6486786.out │ └── submit.slm ├── 3_BA2_PbI4 │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── dftd3.dat │ ├── optimized_unit_cell.xyz │ └── tddft.inp └── README.md ├── 6_hybrid_functionals ├── 3_BA2_PbI4 │ ├── BASIS_ADMM │ ├── BASIS_ADMM_MOLOPT │ ├── BASIS_MOLOPT │ ├── GTH_POTENTIALS │ ├── b3lyp-tddft.inp │ ├── b3lyp.inp │ ├── dftd3.dat │ ├── hse06.inp │ ├── optimized_unit_cell.xyz │ └── pbe.inp └── README.md ├── 7_molecular_dynamics ├── 1_c3n4 │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── c3n4.xyz │ ├── md.in │ ├── output.tar.bz2 │ └── submit.slm ├── 2_adamantane │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── clean.sh │ ├── coord.xyz │ ├── cp2k_input_template.inp │ ├── output.tar.bz2 │ └── submit.slm ├── 3_BA2_PbI4 │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── dftd3.dat │ ├── md.inp │ └── optimized_unit_cell.xyz └── README.md ├── 8_cube_file_timeoverlaps └── 3_BA2_PbI4 │ ├── BASIS_MOLOPT │ ├── MD_BA2PbI4_dt0.1fs-pos-1.xyz │ ├── MD_BA2PbI4_dt1fs-pos-1.xyz │ ├── POTENTIAL │ ├── README.md │ ├── cp2k_input_template.inp │ ├── cutoff_analysis.py │ ├── dftd3.dat │ ├── run.py │ └── submit_template.slm ├── 9_nacs ├── 1_c3n4 │ ├── BASIS_MOLOPT │ ├── C3N4-QD-pos-1.xyz │ ├── POTENTIAL │ ├── README.md │ ├── cp2k_input_template.inp │ ├── output.tar.bz2 │ ├── run.py │ └── submit_template.slm └── 2_adamantane │ ├── BASIS_MOLOPT │ ├── POTENTIAL │ ├── README.md │ ├── c10h16-pos-1.xyz │ ├── check_step2_progress.py │ ├── clean.sh │ ├── cp2k_input_template.inp │ ├── output.tar.bz2 │ ├── run.py │ └── submit_template.slm ├── INSTALLATION.md ├── LICENSE ├── README.md └── legacy └── cp2k_libra_workflow ├── compute_dynamical_properties ├── clean.sh └── compute_dynamical_properties.py ├── excitation_analysis ├── clean.sh ├── cp2k_all_logfiles └── excitation_analysis.py ├── md ├── BASIS_MOLOPT ├── POTENTIAL ├── c10h16-pos-1.xyz ├── clean.sh ├── coord.xyz ├── cp2k_input_template.inp └── submit.slm ├── namd ├── clean.sh ├── fit │ ├── cleah.sh │ └── fit_template.py ├── namd.py └── submit.slm ├── pdos ├── clean.sh ├── cp2k_all_pdosfiles └── pdos.py ├── step2 ├── .gitignore ├── BASIS_MOLOPT ├── POTENTIAL ├── README.md ├── c10h16-pos-1.xyz ├── check_step2_progress.py ├── clean.sh ├── cp2k_input_template.inp ├── cp2k_tutorial_res ├── cp2k_tutorial_wd ├── run.py └── submit_template.slm ├── step3 ├── README.md ├── build_bases.py ├── clean.sh ├── cp2k_step3_res └── user_defined_basis │ ├── build_bases.py │ ├── hot_electron_cooling │ └── build_bases.py │ ├── hot_hole_cooling │ └── build_bases.py │ ├── res_mb_sp │ ├── Hvib_sd_150_im │ ├── Hvib_sd_150_re │ ├── Hvib_sd_151_im │ ├── Hvib_sd_151_re │ ├── Hvib_sd_152_im │ ├── Hvib_sd_152_re │ ├── S_sd_150_re │ ├── S_sd_151_re │ ├── S_sd_152_re │ ├── S_sd_153_re │ ├── St_sd_150_re │ ├── St_sd_151_re │ └── St_sd_152_re │ └── sac_basis │ └── build_bases.py └── tddft ├── BASIS_MOLOPT ├── POTENTIAL ├── c10h16-k1-1.pdos ├── c10h16-k2-1.pdos ├── clean.sh ├── coord.xyz ├── 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