ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
For the pov graphics format, scale should not be specified. The elements of the color array can additionally
be strings, or 4 and 5 vectors for named colors, rgb + filter, and rgb + filter + transmit specification.
This format accepts the additional keywords:
run_povray, display, pause, transparent, canvas_width, canvas_height,
camera_dist, image_plane, camera_type, point_lights, area_light, background,
textures, celllinewidth, bondlinewidth, bondatoms
The read() function is only designed to retrive the atomic configuration from a file, but for the CUBE format
you can import the function:
io.read_cube_data()
which will return a (data, atoms) tuple:
from ase.io.cube import read_cube_data
data, atoms = read_cube_data(’abc.cube’)
7.6 Examples
from ase.lattice.surface import *
adsorbate = Atoms(’CO’)
adsorbate[1].z = 1.1
a = 3.61
slab = fcc111(’Cu’, (2, 2, 3), a=a, vacuum=7.0)
add_adsorbate(slab, adsorbate, 1.8, ’ontop’)
Write PNG image:
write(’slab.png’, slab * (3, 3, 1), rotation=’10z,-80x’)
Write POVRAY file:
write(’slab.pov’, slab * (3, 3, 1), rotation=’10z,-80x’)
This will write both a slab.pov and a slab.ini file. Convert to PNG with the command povray
slab.ini or use the run_povray=True option:
70 Chapter 7. Documentation for modules in ASE