18 lines
512 B
Python
18 lines
512 B
Python
from msspec.calculator import MSSPEC
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from msspec.utils import hemispherical_cluster, get_atom_index
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from ase.build import bulk
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from ase.visualize import view
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copper = bulk('Cu', cubic=True)
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cluster = hemispherical_cluster(copper, planes=3, emitter_plane=2)
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cluster.emitter = get_atom_index(cluster, 0,0,0)
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# Create a "calculator"
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calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
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calc.set_atoms(cluster)
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data = calc.get_theta_scan(level='2p3/2')
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# Plot the result with the interactive GUI
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data.view()
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