28 lines
809 B
Python
28 lines
809 B
Python
from ase.build import mx2
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from ase.visualize import view
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from msspec.calculator import MSSPEC
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from msspec.utils import hemispherical_cluster, get_atom_index
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# some constants
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a=3.535;c=6.004;d=3.450;D=2.554
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TiSe2 = mx2(formula='TiSe2', kind='1T', a=a, thickness=d, size=(1, 1, 1), vacuum=None)
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TiSe2.cell[2] = [0, 0, 6.004]
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TiSe2.rotate(60, 'z', rotate_cell=True)
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for i in range(3):
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TiSe2[i].tag=i
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data = None
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cluster = hemispherical_cluster(TiSe2, emitter_tag=0, emitter_plane=1, planes=5)
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cluster.emitter = get_atom_index(cluster, 0, 0, 0)
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calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
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calc.set_atoms(cluster)
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for ndif in range(1,4):
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calc.calculation_parameters.scattering_order = ndif
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data = calc.get_theta_phi_scan(level='2p', kinetic_energy=1030, data=data)
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data.view() |