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# web-page: cu.png
import numpy as np
import matplotlib.pyplot as plt
from ase.io import read
fig, ax = plt.subplots(constrained_layout=True)
e0 = None
k = np.arange(8, 21, dtype=float)
for name in ['ITM', 'TM', 'FD-0.05', 'MV-0.2']:
energies = []
for n in k:
e = read(f'Cu-{name}-{int(n)}.txt').get_potential_energy()
energies.append(e)
if e0 is None:
e0 = e
ax.plot(k**-2, (np.array(energies) - e0) * 1000, label=name)
ax.set_xlabel(r'$1/k^2$')
ax.set_ylabel(r'$\Delta E$ [meV]')
ax2 = ax.secondary_xaxis('top', functions=(lambda x: (x + 1e-10)**-0.5,
lambda k: (k + 1e-10)**-2))
ax2.set_xlabel('Number of k-points (k)')
plt.legend()
plt.savefig('cu.png')
# plt.show()
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