Command line tools

Symmetry finder

symPoscar

Converter

The following options are shared with these converters.

  • Shift atomic positions (--shift option)
  • Transform crystal structure to a cell with shorter periodicity (--tmat option).
  • Transform primitive Rhombohedral cell to hexagonal Rhombohedral cell (--r2h option)
  • Transform crystal structure to, i.e., supercell (--dim option).

The order that these options work is --shift, --tmat, --r2h, --dim.

poscar2poscar -h
Usage: poscar2poscar [options]

Options:
  -h, --help          show this help message and exit
  --r2h               Transform primitive Rhombohedral to hexagonal
                      Rhombohedral. This has to be used exclusively to the
                      other options.
  --tmat=T_MAT        Multiply transformation matrix. Absolute value of
                      determinant has to be 1 or less than 1.
  --dim=S_MAT         Supercell matrix
  --shift=SHIFT       Origin shift
  -o OUTPUT_FILENAME  Output filename
  -v                  More information is output.

poscar2poscar

VASP POSCAR format is converted to POSCAR format. This is useful when we want to transform cell.

poscar2cif

VASP POSCAR format is converted to CIF format with P1 symmetry.

poscar2vsim

VASP POSCAR format is converted to v_sim format.

Crystal viewer

crystalView

Crystal structure is visualized. Mayavi2 is necessary to use this script.