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from ase.calculators.vasp import VaspChargeDensity
from ase.io import write
spin_cut_off = 0.4
density_cut_off = 0.15
rotation = '24x, 34y, 14z'
# rotation = '0x, 0y, 0z'
vchg = VaspChargeDensity('CHGCAR')
atoms = vchg.atoms[0]
povray_settings = {
# For povray files only
'pause': False, # Pause when done rendering (only if display)
'transparent': False, # Transparent background
'canvas_width': None, # Width of canvas in pixels
'canvas_height': 1024, # Height of canvas in pixels
'camera_dist': 25.0, # Distance from camera to front atom
'camera_type': 'orthographic angle 35', # 'perspective angle 20'
'textures': len(atoms) * ['ase3'],
}
# some more options:
# 'image_plane' : None, # Distance from front atom to image plane
# # (focal depth for perspective)
# 'camera_type' : 'perspective', # perspective, ultra_wide_angle
# 'point_lights' : [], # [[loc1, color1], [loc2, color2],...]
# 'area_light' : [(2., 3., 40.) ,# location
# 'White', # color
# .7, .7, 3, 3], # width, height, Nlamps_x, Nlamps_y
# 'background' : 'White', # color
# 'textures' : tex, # Length of atoms list of texture names
# 'celllinewidth': 0.05, # Radius of the cylinders representing the cell
generic_projection_settings = {
'rotation': rotation,
'radii': atoms.positions.shape[0] * [0.3],
'show_unit_cell': 1,
}
# write returns a renderer object which needs to have the render method called
write(
'NiO_marching_cubes1.pov',
atoms,
**generic_projection_settings,
povray_settings=povray_settings,
isosurface_data=dict(density_grid=vchg.chgdiff[0], cut_off=density_cut_off),
).render()
# spin up density, how to specify color and transparency r,g,b,t and a
# material style from the standard ASE set
write(
'NiO_marching_cubes2.pov',
atoms,
**generic_projection_settings,
povray_settings=povray_settings,
isosurface_data=dict(
density_grid=vchg.chgdiff[0],
cut_off=density_cut_off,
closed_edges=True,
color=[0.25, 0.25, 0.80, 0.1],
material='simple',
),
).render()
# spin down density, how to specify a povray material
# that looks like pink jelly
fun_material = """
material {
texture {
pigment { rgbt < 0.8, 0.25, 0.25, 0.5> }
finish{ diffuse 0.85 ambient 0.99 brilliance 3 specular 0.5 \
roughness 0.001
reflection { 0.05, 0.98 fresnel on exponent 1.5 }
conserve_energy
}
}
interior { ior 1.3 }
}
photons {
target
refraction on
reflection on
collect on
}"""
write(
'NiO_marching_cubes3.pov',
atoms,
**generic_projection_settings,
povray_settings=povray_settings,
isosurface_data=dict(
density_grid=vchg.chgdiff[0],
cut_off=-spin_cut_off,
gradient_ascending=True,
material=fun_material,
),
).render()
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