├── .gitignore ├── InterPhon ├── __init__.py ├── analysis │ ├── __init__.py │ ├── band.py │ ├── dos.py │ ├── mode.py │ └── thermal_properties.py ├── core │ ├── __init__.py │ ├── post_check.py │ ├── post_process.py │ ├── pre_check.py │ ├── pre_process.py │ ├── super_cell.py │ ├── tests │ │ ├── test_post_check.py │ │ ├── test_pre_check.py │ │ ├── test_super_cell.py │ │ └── test_unit_cell.py │ └── unit_cell.py ├── error │ ├── __init__.py │ └── error.py ├── inout │ ├── __init__.py │ ├── aims.py │ ├── espresso.py │ └── vasp.py ├── interphon.py └── util │ ├── __init__.py │ ├── atomic_weight.py │ ├── k_points.py │ ├── linear_tetrahedron_method.py │ ├── symmetry.py │ ├── tests │ ├── test_atomic_weight.py │ ├── test_k_points.py │ └── test_symmetry.py │ └── typing.py ├── LICENSE ├── README.md ├── docs ├── Makefile ├── make.bat └── source │ ├── analysis.rst │ ├── conf.py │ ├── core.rst │ ├── error.rst │ ├── how_to_cite.rst │ ├── images │ ├── Cu_111_band1.png │ ├── Cu_111_band2.png │ ├── Cu_111_band_dos.png │ ├── Cu_111_dos1.png │ ├── Cu_111_dos2.png │ ├── Cu_111_dos3.png │ ├── Cu_111_thermal_properties.png │ ├── Graphical_abstracts.png │ ├── InterPhon_architecture.png │ ├── InterPhon_workflow.png │ └── Representative_systems.png │ ├── index.rst │ ├── inout.rst │ ├── input_files.rst │ ├── installation.rst │ ├── introduction.rst │ ├── modules.rst │ ├── option_tags.rst │ ├── output_files.rst │ ├── post_process.rst │ ├── pre_process.rst │ ├── preparation.rst │ ├── tutorials.rst │ └── util.rst ├── example ├── 1_surface_InAs │ ├── 111A_In_vacancy │ │ ├── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ │ ├── FORCE-0001 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0002 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0003 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0004 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0005 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0006 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0007 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0008 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0009 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0010 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0011 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0012 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0013 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0014 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0015 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0016 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0017 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0018 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0019 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0020 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0021 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0022 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0023 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0024 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0025 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0026 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0027 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0028 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0029 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0030 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0031 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0032 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0033 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0034 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0035 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0036 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0037 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0038 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0039 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0040 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0041 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0042 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0043 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0044 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0045 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0046 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0047 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0048 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0049 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0050 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0051 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0052 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0053 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0054 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0055 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0056 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0057 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0058 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0059 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0060 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0061 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0062 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0063 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0064 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0065 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0066 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── KPOINTS_band │ │ │ │ ├── KPOINTS_dos │ │ │ │ ├── Option_file │ │ │ │ ├── POSCAR │ │ │ │ ├── SUPERCELL │ │ │ │ ├── post_process.yaml │ │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── KPOINTS_band │ │ │ │ ├── KPOINTS_dos │ │ │ │ ├── Option_file │ │ │ │ ├── POSCAR │ │ │ │ ├── SUPERCELL │ │ │ │ ├── post_process.yaml │ │ │ │ └── pre_process.yaml │ │ └── FORCE_ENLARGE-111_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── 111B_In_vacancy │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── 111B_In_vacancy_minus_move │ │ └── FORCE_3Layer │ │ │ └── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ └── README.md ├── 2_adsorption_Cu_O │ ├── 111_adsorption_O_0.25ML_fcc │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0067 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0068 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0069 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0070 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0071 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0072 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0073 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0074 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0075 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0076 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0077 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0078 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── 111_adsorption_O_0.25ML_hcp │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0067 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0068 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0069 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0070 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0071 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0072 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0073 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0074 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0075 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0076 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0077 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0078 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── 111_pristine │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ └── README.md ├── 3_interface_Si_GaAs │ ├── README.md │ ├── interface_111_type1_A-polar │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── interface_111_type1_B-polar │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── interface_111_type2_A-polar │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ └── interface_111_type2_B-polar │ │ └── FORCE_3Layer │ │ ├── Symmetry_OFF │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0017 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0018 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0019 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0020 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0021 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0022 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0023 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0024 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0025 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0026 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0027 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0028 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0029 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0030 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0031 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0032 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0033 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0034 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0035 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0036 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── KPOINTS_band │ │ ├── KPOINTS_dos │ │ ├── Option_file │ │ ├── POSCAR │ │ ├── SUPERCELL │ │ ├── post_process.yaml │ │ └── pre_process.yaml │ │ └── Symmetry_ON │ │ ├── FORCE-0001 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0002 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0003 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0004 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0005 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0006 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0007 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0008 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0009 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0010 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0011 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0012 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── KPOINTS_band │ │ ├── KPOINTS_dos │ │ ├── Option_file │ │ ├── POSCAR │ │ ├── SUPERCELL │ │ ├── post_process.yaml │ │ └── pre_process.yaml └── README.md ├── requirements.txt ├── scripts └── interphon.py ├── setup.cfg └── setup.py /docs/source/images/Cu_111_band1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/InWonYeu/interphon/690ab86ce38c22355f5295dcb935de001aabd3dc/docs/source/images/Cu_111_band1.png 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3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0037/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0038/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0039/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0040/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0041/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0042/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0043/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0044/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0045/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0046/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0047/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0048/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0049/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0050/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0051/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0052/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0053/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0054/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0055/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0056/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0057/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0058/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0059/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0060/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0061/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0062/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0063/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0064/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0065/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0066/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 9 9 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 9 9 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0037/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0038/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0039/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0040/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0041/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0042/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0043/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0044/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0045/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0046/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0047/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0048/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0049/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0050/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0051/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0052/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0053/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0054/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0055/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0056/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0057/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0058/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0059/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0060/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0061/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0062/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0063/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0064/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0065/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/FORCE-0066/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 9 9 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111A_In_vacancy/FORCE_ENLARGE-111_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 9 9 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0037/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0038/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0039/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0040/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0041/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0042/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0043/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0044/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0045/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0046/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0047/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0048/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0049/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0050/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0051/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0052/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0053/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0054/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0055/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0056/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0057/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0058/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0059/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0060/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0061/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0062/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0063/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0064/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0065/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/FORCE-0066/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 9 9 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 9 9 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0037/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0038/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0039/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0040/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0041/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0042/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0043/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0044/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0045/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0046/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0047/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0048/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0049/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0050/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0051/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0052/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0053/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0054/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0055/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0056/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0057/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0058/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0059/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0060/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0061/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0062/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0063/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0064/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0065/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/FORCE-0066/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 3 3 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/1_surface_InAs/111B_In_vacancy_minus_move/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 9 9 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0037/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0038/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0039/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0040/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0041/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0042/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0043/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0044/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0045/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0046/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0047/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0048/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0049/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0050/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0051/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0052/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0053/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0054/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0055/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0056/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0057/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0058/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0059/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0060/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0061/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0062/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0063/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0064/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0065/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0066/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0067/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0068/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0069/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0070/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0071/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0072/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0073/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0074/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0075/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0076/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0077/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/FORCE-0078/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | -0.333333 0.333333 0.00 # K 9 | 10 | -0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 12 12 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | -0.333333 0.333333 0.00 # K 9 | 10 | -0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_fcc/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 12 12 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0037/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0038/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0039/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0040/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0041/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0042/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0043/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0044/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0045/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0046/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0047/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0048/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0049/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0050/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0051/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0052/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0053/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0054/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0055/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0056/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0057/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0058/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0059/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0060/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0061/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0062/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0063/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0064/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0065/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0066/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0067/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0068/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0069/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0070/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0071/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0072/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0073/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0074/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0075/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0076/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0077/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/FORCE-0078/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | -0.333333 0.333333 0.00 # K 9 | 10 | -0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 12 12 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | -0.333333 0.333333 0.00 # K 9 | 10 | -0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_adsorption_O_0.25ML_hcp/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 12 12 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | -0.333333 0.333333 0.00 # K 9 | 10 | -0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 24 24 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 4 4 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | -0.333333 0.333333 0.00 # K 9 | 10 | -0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/2_adsorption_Cu_O/111_pristine/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 24 24 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 18 18 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_A-polar/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 18 18 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 18 18 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type1_B-polar/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 18 18 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 18 18 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_A-polar/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 18 18 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0013/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0014/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0015/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0016/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0017/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0018/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0019/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0020/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0021/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0022/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0023/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0024/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0025/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0026/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0027/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0028/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0029/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0030/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0031/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0032/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0033/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0034/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0035/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/FORCE-0036/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_OFF/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 18 18 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0001/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0002/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0003/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0004/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0005/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0006/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0007/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0008/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0009/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0010/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0011/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/FORCE-0012/KPOINTS: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | G 4 | 6 6 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/KPOINTS_band: -------------------------------------------------------------------------------- 1 | kpoint 2 | 41 3 | L 4 | 0.00 0.00 0.00 # G 5 | 0.00 0.50 0.00 # M 6 | 7 | 0.00 0.50 0.00 # M 8 | 0.333333 0.333333 0.00 # K 9 | 10 | 0.333333 0.333333 0.00 # K 11 | 0.00 0.00 0.00 # G 12 | -------------------------------------------------------------------------------- /example/3_interface_Si_GaAs/interface_111_type2_B-polar/FORCE_3Layer/Symmetry_ON/KPOINTS_dos: -------------------------------------------------------------------------------- 1 | kpoint 2 | 0 3 | MP 4 | 18 18 1 5 | 0.0 0.0 0.0 6 | -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | Click 2 | numpy 3 | matplotlib 4 | PyYAML 5 | # ase 6 | -------------------------------------------------------------------------------- /setup.cfg: -------------------------------------------------------------------------------- 1 | [metadata] 2 | description-file = README.md --------------------------------------------------------------------------------