Command-line interface¶

A command-line utility, ascii-phonons is provided in the scripts folder. This program generates a temporary Python 3 script, making use of the vsim2blender module, and calls Blender. The only mandatory argument is a .ascii file containing the crystal structure and phonon mode data.

./scripts/ascii-phonons [OPTARGS] my_crystal.ascii [OPTARGS]

The detailed output is controlled with optional arguments, as outlined below. The list of accepted arguments may also be viewed by calling with the “help” argument -h

./scripts/ascii-phonons -h

Syntax	Description
`-B PATH`, `--blender_bin PATH`	The script will make an educated guess if this is not provided.
`-m I`, `--mode_index`	The index of the phonon mode to use (counting from 0).
`-d X Y Z`, `--supercell_dimensions X Y Z`	Make a supercell; three integers X Y Z specify multiples of lattice vectors
`-s`, `--static`	Output a single static image
`-f`, `--n_frames`	Number of frames in animation (default 30)
`-o PATH/NAME`, `--output_file PATH/NAME`	Filename for output. Format specifier (.png, .gif) is appended automatically. If -o is specified, the Blender GUI is not launched unless -g is also specified.
`-g`, `--gui`	Open full Blender GUI session, even if rendering output.
`--gif`	Create a .gif file using Imagemagick convert. This flag is ignored if no output file is specified.
`-v`, `--vectors`	Show eigenvectors with static arrows.
`--scale_factor X.Y`	Floating-point scale factor for atom size. 1.0 = covalent radius
`--vib_magnitude X.Y`	Floating-point scale factor applied to displacements. The default value of 3 was selected for Cu2ZnSnS4; this may need to be adjusted for different systems.
`--arrow-magnitude X.Y`	Floating-point scale factor applied to arrows created with the -v flag. If this value is too small, arrows may be hidden inside their atoms!
`--no_box`	Hide the unit cell bounding box.
`--box_position X Y Z`	Adjust the bounding pox position in the supercell with floating-point multiples X Y Z of the lattice vectors.
`--miller X Y Z`	Miller indices determining camera direction. Negative and fractional values are permitted.
`--montage`	Use Imagemagick to create a tiled array output of all modes. The -m flag is ignored. An animated .gif will be output unless `--static` is specified.
`--camera_rot ROT`	Rotated camera position in degrees.
`--zoom X.Y`	Floating-point zoom adjustment. A sensible starting point is calculated automatically and corresponds to the value 1.0, but this factor can be used for further adjustment.
`--config PATH/FILE.conf`	Path to user configuration file.
`--do_mass_weighting`	Apply mass weighting to atom movements. This has usually already been done in the construction of the .ascii file, and should not be repeated.