├── .github └── workflows │ └── python-publish.yml ├── .gitignore ├── COPYRIGHT ├── LICENSE ├── MANIFEST.in ├── PKG-INFO ├── README.md ├── doc ├── Manual.pdf ├── Manual.tm └── Refs.bib ├── elastool ├── .sound_velocity.py.swp ├── COPYRIGHT ├── INSTALL ├── LICENSE ├── MANIFEST.in ├── PKG-INFO ├── README ├── README.md ├── calc_elastic_constants.py ├── calc_elastic_elate.py ├── calc_stress.py ├── christoffel.py ├── deform_cell_asess_strains.py ├── deform_cell_ohess_strains.py ├── deform_cell_ulics.py ├── elastool ├── elastool_elate_browser.py ├── elastoolgui.py ├── elate.py ├── equilibrium_md.py ├── extract_mean_values.py ├── find_spg.py ├── make_conv_cell.py ├── material_analysis.py ├── optimize_initial_str.py ├── plot_christoffel_gnu.py ├── plotchristoffel.py ├── predict_thickness_2D.py ├── read_flags.py ├── read_help.py ├── read_input.py ├── relax_atoms_pos.py ├── sound_velocity.py ├── stability_criteria.py ├── strain_matrix.py ├── vasp_run.py ├── view_file.py ├── write_default_input.py └── write_incar.py ├── examples ├── 1D-SWCNT │ ├── INCARs │ ├── KPOINTS-static │ ├── SWCNT.vasp │ ├── elastool.in │ └── pbs.sh ├── 2D-highT │ └── Graphene │ │ ├── INCARs │ │ ├── KPOINTS-dynamic │ │ ├── KPOINTS-static │ │ ├── POSCAR.vasp │ │ ├── elastool.in │ │ └── pbs.sh ├── Al2O3-Trigonal │ ├── CONTCAR.vasp │ ├── INCARs │ ├── KPOINTS-static │ ├── OPT │ │ ├── CONTCAR │ │ └── OUTCAR │ ├── elastool.in │ └── pbs.sh ├── AuSe-2D │ ├── 1.vasp │ ├── INCARs │ ├── KPOINTS-static │ ├── OPT │ │ ├── CONTCAR │ │ └── OUTCAR │ ├── elastool.in │ └── pbs.sh ├── CaMoO4-Tetragonal │ ├── CONTCAR.vasp │ ├── INCARs │ ├── KPOINTS-static │ ├── elastool.in │ └── pbs.sh ├── Cu-highT │ ├── CONTCAR.vasp │ ├── INCARs │ ├── KPOINTS-dynamic │ ├── KPOINTS-static │ ├── elastool.in │ └── pbs.sh ├── GeSe │ ├── CONTCAR.vasp │ ├── EVGK_contour_2D.png │ ├── EVGK_polar_2D.dat │ ├── EVGK_polar_2D.png │ ├── EVGK_polar_contour_2D.png │ ├── INCARs │ ├── KPOINTS-static │ ├── bravais_lattice.png │ ├── elastic_tensor.dat │ ├── elastool.in │ ├── elastool.out │ ├── elastool_check.out │ ├── log │ └── nohup.out ├── Graphene │ ├── CONTCAR.vasp │ ├── EVGK_contour_2D.png │ ├── EVGK_polar_2D.dat │ ├── EVGK_polar_2D.png │ ├── EVGK_polar_contour_2D.png │ ├── EV_ploar_directional_2D.png │ ├── INCARs │ ├── KPOINTS-static │ ├── OPT │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── IBZKPT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── log.vasp │ │ └── vasprun.xml │ ├── POSCAR │ ├── POSCAR.vasp │ ├── STRESS │ │ ├── strain_-0.03 │ │ │ └── matrix_0 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ └── vasprun.xml │ │ ├── strain_-0.06 │ │ │ └── matrix_0 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ └── vasprun.xml │ │ ├── strain_0.03 │ │ │ └── matrix_0 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ └── vasprun.xml │ │ └── strain_0.06 │ │ │ └── matrix_0 │ │ │ ├── CHG │ │ │ ├── CHGCAR │ │ │ ├── CONTCAR │ │ │ ├── DOSCAR │ │ │ ├── EIGENVAL │ │ │ ├── IBZKPT │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── OSZICAR │ │ │ ├── OUTCAR │ │ │ ├── PCDAT │ │ │ ├── POSCAR │ │ │ ├── REPORT │ │ │ ├── WAVECAR │ │ │ ├── XDATCAR │ │ │ ├── log.vasp │ │ │ └── vasprun.xml │ ├── StrainEnergyDensity_2D.png │ ├── bravais_lattice.png │ ├── elastic_tensor.dat │ ├── elastool.in │ ├── elastool.out │ ├── elastoolold.out │ ├── groupvelocity_contour_2D.png │ ├── massdensity.dat │ ├── massdensity_dim.dat │ ├── pbs.sh │ ├── poisson_ratio_contour_directional_2D.png │ └── strain_energy_density_2D.png ├── MoS2-2D │ ├── INCARs │ ├── KPOINTS-static │ ├── elastool.in │ ├── monolayer_MoS2_mp-2815_primitive.cif.vasp │ └── pbs.sh ├── Phosphorene │ ├── INCARs │ ├── KPOINTS-static │ ├── POSCAR.vasp │ ├── elastool.in │ ├── monolayer_P-Phosphorus-black.cif.vasp │ └── pbs.sh ├── SnO-2D │ ├── INCARs │ ├── KPOINTS-static │ ├── elastool.in │ ├── monolayer_SnO_mp-2097_primitive.cif.vasp │ └── pbs.sh ├── TiB2-Hexagonal │ ├── CONTCAR.vasp │ ├── INCARs │ ├── KPOINTS-static │ ├── OPT │ │ ├── CHG │ │ ├── CHGCAR │ │ ├── CONTCAR │ │ ├── DOSCAR │ │ ├── EIGENVAL │ │ ├── IBZKPT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── PCDAT │ │ ├── POSCAR │ │ ├── POTCAR │ │ ├── REPORT │ │ ├── WAVECAR │ │ ├── XDATCAR │ │ ├── log.vasp │ │ └── vasprun.xml │ ├── STRESS │ │ ├── strain_-0.03 │ │ │ ├── matrix_0 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ ├── stress.csv │ │ │ │ └── vasprun.xml │ │ │ └── matrix_1 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ ├── stress.csv │ │ │ │ └── vasprun.xml │ │ ├── strain_-0.06 │ │ │ ├── matrix_0 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ ├── stress.csv │ │ │ │ └── vasprun.xml │ │ │ └── matrix_1 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ ├── stress.csv │ │ │ │ └── vasprun.xml │ │ ├── strain_0.03 │ │ │ ├── matrix_0 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ ├── stress.csv │ │ │ │ └── vasprun.xml │ │ │ └── matrix_1 │ │ │ │ ├── CHG │ │ │ │ ├── CHGCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── DOSCAR │ │ │ │ ├── EIGENVAL │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── OSZICAR │ │ │ │ ├── OUTCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── POSCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── XDATCAR │ │ │ │ ├── log.vasp │ │ │ │ ├── stress.csv │ │ │ │ └── vasprun.xml │ │ └── strain_0.06 │ │ │ ├── matrix_0 │ │ │ ├── CHG │ │ │ ├── CHGCAR │ │ │ ├── CONTCAR │ │ │ ├── DOSCAR │ │ │ ├── EIGENVAL │ │ │ ├── IBZKPT │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── OSZICAR │ │ │ ├── OUTCAR │ │ │ ├── PCDAT │ │ │ ├── POSCAR │ │ │ ├── REPORT │ │ │ ├── WAVECAR │ │ │ ├── XDATCAR │ │ │ ├── log.vasp │ │ │ ├── stress.csv │ │ │ └── vasprun.xml │ │ │ └── matrix_1 │ │ │ ├── CHG │ │ │ ├── CHGCAR │ │ │ ├── CONTCAR │ │ │ ├── DOSCAR │ │ │ ├── EIGENVAL │ │ │ ├── IBZKPT │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── OSZICAR │ │ │ ├── OUTCAR │ │ │ ├── PCDAT │ │ │ ├── POSCAR │ │ │ ├── REPORT │ │ │ ├── WAVECAR │ │ │ ├── XDATCAR │ │ │ ├── log.vasp │ │ │ ├── stress.csv │ │ │ └── vasprun.xml │ ├── elastool.in │ ├── elastool.out │ └── pbs.sh ├── TiSi2-orthorhombic │ ├── CONTCAR.vasp │ ├── INCARs │ ├── KPOINTS-static │ ├── elastool.in │ └── pbs.sh ├── ZrO2-monoclinic │ ├── INCARs │ ├── KPOINTS-static │ ├── ZrO2_mp-2858_primitive.cif │ ├── elastool.in │ └── pbs.sh └── diamond-Cubic │ ├── CONTCAR.vasp │ ├── EVGK_polar_3D.png │ ├── EVGK_polar_contour_3D.png │ ├── EVK_heatmap_3D.png │ ├── INCARs │ ├── KPOINTS-static │ ├── POTCAR-C │ ├── elastic_tensor.dat │ ├── elastool.in │ ├── elastool.out │ ├── groupvelocity_heatmap_3D.png │ ├── linear_compressibility.png │ ├── massdensity.dat │ ├── massdensity_dim.dat │ ├── pbs.sh │ ├── poisson_ratio_3Dprojection_3D.png │ ├── poisson_ration_contour_directional_3D.png │ ├── shearmodulus_3Dprojection_3D.png │ ├── strain_energy_density_3D.png │ ├── strain_energy_density_3Dprojection.png │ ├── 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