├── .gitignore ├── README.md ├── __init__.py ├── aewfc.py ├── band_order.py ├── bin ├── nebplot ├── potplot ├── tdmplot └── wfcplot ├── coulomb_correction.py ├── coulomb_integral.py ├── doc └── VaspBandUnfolding.pdf ├── ewald.py ├── examples ├── aewfc │ └── co2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── WAVECAR │ │ ├── ae-ps-core_co2_homo_wfc.png │ │ ├── co2_homo_aeps_wfc.png │ │ ├── co2_homo_aeps_wfc_rs.png │ │ ├── gen_pos.py │ │ ├── orb_co2_homo.png │ │ ├── plt_ae-ps-core_wfc.py │ │ ├── plt_aeps_wfc.py │ │ ├── plt_aeps_wfc_orb.py │ │ └── plt_aeps_wfc_rs.py ├── band_reorder │ ├── CHGCAR │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── POTCAR │ ├── kband.png │ └── kband_small.png ├── coulomb_integral │ ├── H.PBE.gz │ ├── INCAR │ ├── KPOINTS │ ├── N.PBE.gz │ ├── NormalCAR │ ├── OUTCAR │ ├── POSCAR │ ├── POTCAR │ ├── POTCAR.N │ ├── WAVECAR │ ├── gpaw.py │ ├── main.py │ └── test.py ├── elf_test │ ├── ELFCAR │ ├── POSCAR │ ├── WAVECAR │ ├── elf_r.vasp │ └── ex.py ├── ewald │ ├── CaF2.vasp │ ├── CsCl.vasp │ ├── NaCl.vasp │ ├── TiO2.vasp │ ├── ZnO-Cub.vasp │ ├── ZnO-Hex.vasp │ └── madelung.py ├── potplot │ └── ti_pot.png ├── projectors │ ├── lreal_false │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── NormalCAR │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── WAVECAR │ │ ├── ae_inner_prod.py │ │ ├── beta.npy │ │ ├── cproj.npy │ │ ├── kaka.png │ │ └── kaka.py │ └── lreal_true │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── NormalCAR │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── WAVECAR │ │ ├── cproj.npy │ │ ├── kaka.png │ │ └── kaka.py ├── unfold │ ├── Ce@BL-MoS2_3x3x1 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── awht.npy │ │ ├── ebs_s.png │ │ ├── ebs_s_small.png │ │ ├── kaka.tgz │ │ ├── plt_unf.py │ │ └── sw.npy │ ├── primitive │ │ ├── band │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── band_p.png │ │ ├── opt │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ └── POSCAR │ │ └── scf │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ └── POSCAR │ ├── sup_3x3x1 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── ebs_c.png │ │ ├── ebs_c_resize.png │ │ ├── ebs_s.png │ │ ├── ebs_s_resize.png │ │ ├── energy.npy │ │ ├── spectral_function.npy │ │ └── spectral_weight.npy │ ├── sup_3x3x1_defect │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── ebs_c.png │ │ ├── ebs_c_resize.png │ │ ├── ebs_s.png │ │ ├── ebs_s_resize.png │ │ ├── energy.npy │ │ ├── spectral_function.npy │ │ └── spectral_weight.npy │ └── tet_3x3x1 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── ebs_c.png │ │ ├── ebs_c_resize.png │ │ ├── ebs_s.png │ │ ├── ebs_s_resize.png │ │ ├── energy.npy │ │ ├── spectral_function.npy │ │ └── spectral_weight.npy └── wfc_r │ ├── OUTCAR │ ├── POSCAR │ ├── WAVECAR │ ├── ex.py │ ├── i_crop.png │ ├── i_resize.png │ ├── r_crop.png │ ├── r_resize.png │ ├── wfc_i.png │ ├── wfc_i.vasp │ ├── wfc_r.png │ └── wfc_r.vasp ├── nac.py ├── paw.py ├── procar.py ├── setup.py ├── sph_harm.py 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