35 lines
962 B
Python
35 lines
962 B
Python
# coding: utf-8
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from msspec.calculator import MSSPEC
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from msspec.utils import *
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from ase.build import bulk
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from ase.visualize import view
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a0 = 3.6 # The lattice parameter in angstroms
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# Create the copper cubic cell
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cluster = bulk('Cu', a=a0, cubic=True)
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# Repeat the cell many times along x, y and z
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cluster = cluster.repeat((4, 4, 4))
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# Put the center of the structure at the origin
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center_cluster(cluster)
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# Keep atoms inside a given radius
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cluster = cut_sphere(cluster, radius=a0 + .01)
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# Keep only atoms below the plane z <= 0
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cluster = cut_plane(cluster, z=0.1)
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# Set the absorber (the deepest atom centered in the xy-plane)
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cluster.absorber = get_atom_index(cluster, 0, 0, -a0)
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# Create a calculator for the PhotoElectron Diffration
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calc = MSSPEC(spectroscopy='PED')
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# Set the cluster to use for the calculation
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calc.set_atoms(cluster)
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# Run the calculation
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data = calc.get_theta_scan(level='2p3/2')
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# Show the results
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data.view()
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#calc.shutdown()
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