2021-09-24 16:13:14 +02:00
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# coding: utf8
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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 = np.arange(1.10, 1.65, 0.05)
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for zi, z0 in enumerate(all_z):
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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(cluster, 'O', z0, position = 'fcc')
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cluster.absorber = len(cluster) - 1
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# Define a calculator
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calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
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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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dset = data[-1]
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dset.title = "{:d}) z = {:.2f} angstroms".format(zi, z0)
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data.view()
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