25 lines
525 B
Python
25 lines
525 B
Python
from ase.io import read
|
|
from msspec.calculator import MSSPEC
|
|
|
|
|
|
cluster = read('copper.cif')
|
|
# view the cluster
|
|
cluster.edit()
|
|
|
|
# The "emitter" atom is located in the middle of the 3rd plane
|
|
cluster.emitter = 10
|
|
|
|
# Create a "calculator"
|
|
calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
|
|
calc.set_atoms(cluster)
|
|
|
|
data = calc.get_theta_scan(level='2p3/2')
|
|
|
|
# Plot the result with the interactive GUI
|
|
data.view()
|
|
|
|
# Or plot using matplotlib directly
|
|
from matplotlib import pyplot as plt
|
|
data[0].views[0].plot()
|
|
plt.show()
|