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()
bs_qe.reference = evbm
bs_qe.plot(filename='bs_qe_data.png',
show=False,
emax=evbm + 5.,
emin=evbm - 15.)
write_json('bs_qe.json', bs_qe)
from ase.build import bulk
from ase.calculators.espresso import Espresso
atoms = bulk("Cu")
pseudopotentials = {'Cu':'Cu.pz-d-rrkjus.UPF'}
input_data = {
'system': {
'ecutwfc': 30,
'ecutrho': 240,
'nbnd' : 35,
'occupations' : 'smearing',
'smearing':'gauss',
'degauss' : 0.01},
'disk_io': 'low'} # automatically put into 'control'
calc = Espresso(pseudopotentials=pseudopotentials,kpts=(4, 4, 4),input_data=input_data,pseudo_dir = './')
atoms.set_calculator(calc)
atoms.get_potential_energy()
fermi_level = calc.get_fermi_level()
print(fermi_level)
#----
input_data.update({'calculation':'bands',
'restart_mode':'restart',
'verbosity':'high'})
calc.set(kpts={'path':'GXWLGK', 'npoints':100},
input_data=input_data)
calc.calculate(atoms)
#----
import matplotlib.pyplot as plt
bs = calc.band_structure()
bs.reference = fermi_level
bs.plot(emax=40,emin=5)
