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# creates: s1.png s2.png s3.png s4.png general_surface.pdf
import os
import shutil
from pathlib import Path
from ase import Atoms
from ase.build import bulk, surface
from ase.io import write
# Au example:
s1 = surface('Au', (2, 1, 1), 9)
s1.center(vacuum=10, axis=2)
# Mo example:
Mobulk = bulk('Mo', 'bcc', a=3.16, cubic=True)
s2 = surface(Mobulk, (3, 2, 1), 9)
s2.center(vacuum=10, axis=2)
# Pt3Rh example:
a = 4.0
Pt3Rh = Atoms(
'Pt3Rh',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0), (0.5, 0, 0.5), (0, 0.5, 0.5)],
cell=[a, a, a],
pbc=True,
)
s3 = surface(Pt3Rh, (2, 1, 1), 9)
s3.center(vacuum=10, axis=2)
Pt3Rh.set_chemical_symbols('PtRhPt2')
s4 = surface(Pt3Rh, (2, 1, 1), 9)
s4.center(vacuum=10, axis=2)
# Done
for atoms, name in [(s1, 's1'), (s2, 's2'), (s3, 's3'), (s4, 's4')]:
write(
name + '.pov',
atoms,
rotation='-90x',
povray_settings=dict(transparent=False),
).render()
dir = os.environ.get('PDF_FILE_DIR')
if dir:
shutil.copyfile(Path(dir) / 'general_surface.pdf', 'general_surface.pdf')
else:
for i in range(2):
error = os.system(
'pdflatex -interaction=nonstopmode general_surface > /dev/null'
)
if error:
with open('general_surface.pdf', 'w') as fd:
fd.write('pdflatex not found\n')
break
os.remove('general_surface.aux')
os.remove('general_surface.log')
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