20 lines
544 B
Python
20 lines
544 B
Python
from msspec.calculator import MSSPEC
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from ase import Atoms
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import numpy as np
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symbol = 'Ni' # The kind of atom for the chain
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a = 3.499 * np.sqrt(2)/2 # The distance bewteen 2 atoms
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# in [101] direction
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chain = Atoms(symbol*2, positions=[(0,0,0), (0,0,a)])
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chain.rotate(45, 'y')
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calc = MSSPEC(spectroscopy='PED', algorithm='expansion')
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calc.calculation_parameters.scattering_order = 1
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chain.emitter = 0
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calc.set_atoms(chain)
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data = calc.get_theta_scan(level='3s', theta=np.arange(0,80,0.5))
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data.view()
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