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# creates: NaCl_C6H6.png
import numpy as np
from ase import Atoms
from ase.build import molecule
from ase.io import write
a = 5.64 # Lattice constant for NaCl
cell = [a / np.sqrt(2), a / np.sqrt(2), a]
atoms = Atoms(
symbols='Na2Cl2',
pbc=True,
cell=cell,
scaled_positions=[
(0.0, 0.0, 0.0),
(0.5, 0.5, 0.5),
(0.5, 0.5, 0.0),
(0.0, 0.0, 0.5),
],
) * (3, 4, 2) + molecule('C6H6')
# Move molecule to 3.5Ang from surface, and translate one unit cell in xy
atoms.positions[-12:, 2] += atoms.positions[:-12, 2].max() + 3.5
atoms.positions[-12:, :2] += cell[:2]
# Mark a single unit cell
atoms.cell = cell
# View used to start ag, and find desired viewing angle
# view(atoms)
rot = '35x,63y,36z' # found using ag: 'view -> rotate'
# Common kwargs for eps, png, pov
generic_projection_settings = {
'rotation': rot, # text string with rotation (default='' )
'radii': 0.85, # float, or a list with one float per atom
'colors': None, # List: one (r, g, b) tuple per atom
'show_unit_cell': 2, # 0, 1, or 2 to not show, show, and show all of cell
}
# Extra kwargs only available for povray (All units in angstrom)
povray_settings = {
'display': False, # Display while rendering
'pause': True, # Pause when done rendering (only if display)
'transparent': False, # Transparent background
'canvas_width': None, # Width of canvas in pixels
'canvas_height': None, # Height of canvas in pixels
'camera_dist': 50.0, # Distance from camera to front atom
'image_plane': None, # Distance from front atom to image plane
'camera_type': 'perspective', # perspective, ultra_wide_angle
'point_lights': [], # [[loc1, color1], [loc2, color2],...]
'area_light': [
(2.0, 3.0, 40.0), # location
'White', # color
0.7,
0.7,
3,
3,
], # width, height, Nlamps_x, Nlamps_y
'background': 'White', # color
'textures': None, # Length of atoms list of texture names
'celllinewidth': 0.1, # Radius of the cylinders representing the cell
}
# Write the .pov (and .ini) file.
# comment out render not call the povray executable
renderer = write(
'NaCl_C6H6.pov',
atoms,
**generic_projection_settings,
povray_settings=povray_settings,
)
renderer.render()
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