24 lines
773 B
Python
24 lines
773 B
Python
from msspec.calculator import MSSPEC
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from ase.build import fcc111, add_adsorbate
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import numpy as np
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data = None
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all_z = ... # -> Define a list of z values for the adsorbate
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for ... # -> Complete this for-loop over z values
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# construct the cluster
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cluster = fcc111('Rh', size = (2,2,1))
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cluster.pop(3)
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add_adsorbate(... # -> Put the oxygen atom on the fcc site
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cluster.emitter = ... # -> Oxygen is the last atom we added, so the indice is...
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# Define a calculator for single scattering calculations
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calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
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calc.calculation_parameters.scattering_order = 1
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calc.set_atoms(cluster)
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# Compute
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data = calc.get_theta_phi_scan(level='1s', kinetic_energy=723, data=data)
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data.view()
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