def test_main():
silicon = bulk('Si')
calc = Espresso(pseudopotentials=PSEUDO, ecutwfc=50.0)
silicon.set_calculator(calc)
silicon.get_potential_energy()
assert calc.get_fermi_level() is not None
assert calc.get_ibz_k_points() is not None
assert calc.get_eigenvalues(spin=0, kpt=0) is not None
assert calc.get_number_of_spins() is not None
assert calc.get_k_point_weights() is not None
def main():
gold = bulk('Au')
input_data = {
'system': {
'occupations': 'smearing',
'smearing': 'fermi-dirac',
'degauss': 0.02
}
}
calc = Espresso(pseudopotentials=PSEUDO, input_data=input_data)
gold.set_calculator(calc)
gold.get_potential_energy()
assert calc.get_fermi_level() is not None
assert calc.get_ibz_k_points() is not None
assert calc.get_eigenvalues(spin=0, kpt=0) is not None
assert calc.get_number_of_spins() is not None
assert calc.get_k_point_weights() is not None
},
}
calc = Espresso(
kpts=kpts,
pseudopotentials=gbrv_pp,
tstress=True,
tprnfor=True, # kwargs added to parameters
input_data=input_data)
atoms.calc = calc
atoms.get_potential_energy()
# Get the valence band maximum
efermi = calc.get_fermi_level()
Nk = len(calc.get_ibz_k_points())
Ns = calc.get_number_of_spins()
eigval = np.array([[calc.get_eigenvalues(kpt=k, spin=s) for k in range(Nk)]
for s in range(Ns)])
evbm = np.max(eigval[eigval < efermi])
# Next, a band structure calculation
input_data['control'].update({
'calculation': 'bands',
'restart_mode': 'restart',
'verbosity': 'high'
})
calc.set(kpts={'path': spath, 'npoints': 50}, input_data=input_data)
calc.calculate(atoms)
bs_qe = calc.band_structure()
