Command-line interfaceΒΆ
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. It is recommended to reduce this value when visualising with arrows, in order to prevent arrows from being hidden inside atoms. |
--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. |
--normalise_vectors |
Rescale arrows such that the maximum for each mode is a fixed length. |
--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
|
--montage_args |
|
--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. |
--orthographic |
Use orthographic projection (i.e. no perspective effect) |