make_kpoints 実行例

help出力 make_kpoints.py --help

usage: make_kpoints.py [-h] [--primitive_on_read] [-c]
                       [--international-monoclinic] [--keep-site-properties]
                       [-f FRAC_TOLERANCE] [-d MAX_DEN] [-s SYMPREC]
                       [-a ANGLE_TOLERANCE] [--atol ATOL] [-n NDIVISIONS]
                       [-p {setyawan_curtarolo,latimer_munro,hinuma,all}]
                       [-o OUTPUT]
                       ciffile

Generate a VASP KPOINTS for band structure from a CIF.

positional arguments:
  ciffile               Path to the input CIF file.

options:
  -h, --help            show this help message and exit
  --primitive_on_read   Convert to primitive cell upon reading from CIF file
  -c, --conventional    Keep cell red from CIF file
  --international-monoclinic
                        Use the international monoclinic convention when
                        standardizing structure.
  --keep-site-properties
                        Keep original site properties when reducing to
                        primitive standard structure.
  -f FRAC_TOLERANCE, --frac_tolerance FRAC_TOLERANCE
                        Fractional tolerance in structure parameters (default:
                        1e-4).
  -d MAX_DEN, --max_den MAX_DEN
                        Number of digits to round fractional coordinates in
                        reciprocal space (default: 4).
  -s SYMPREC, --symprec SYMPREC
                        Positional tolerance for symmetry detection (default:
                        1e-4).
  -a ANGLE_TOLERANCE, --angle-tol ANGLE_TOLERANCE
                        Angular tolerance (degrees) for symmetry detection
                        (default: 0.1).
  --atol ATOL           Absolute tolerance used to determine symmetric
                        equivalence of points and lines on the BZ.
  -n NDIVISIONS, --ndivisions NDIVISIONS
                        Number of k-point divisions along each path segment
                        (default: 20).
  -p {setyawan_curtarolo,latimer_munro,hinuma,all}, --path-type {setyawan_curtarolo,latimer_munro,hinuma,all}
                        Which high‐symmetry path convention to use (default:
                        setyawan_curtarolo).
  -o OUTPUT, --output OUTPUT
                        Output filename for the KPOINTS file (default:
                        KPOINTS).

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