calc = Espresso(
label='scf/co',
pseudopotentials=pseudopotentials,
ecutwfc=30,
occupations='smearing',
degauss=0.03,
kpts=(1, 1, 1),
debug=True,
)
atoms.calc = calc
e = atoms.get_potential_energy()
print('Energy = {0:1.3f} eV'.format(e))
#===============================================================
# start nscf calculation
fe = calc.get_fermi_level()
print('fermi level: ', fe)
calc.nscf(occupations='tetrahedra', kpts=(3, 3, 3))
calc.nscf_calculate()
# dos, projwfc
calc.post(package='dos', Emin=fe - 30, Emax=fe + 30, DeltaE=0.01)
calc.post(package='projwfc', Emin=fe - 30, Emax=fe + 30, DeltaE=0.01)
# DOS analysis
dos = DOS(label='scf/co', prefix='co')
dos.read_dos()
dos.plot_dos(Emin=-10, Emax=10, smearing=[0.02, 0.01])
plt.savefig('images/co-dos.png')
dos.read_pdos()
dos.plot_pdos(Emin=-10, Emax=10, smearing=[0.02, 0.01], legend=True)
plt.savefig('images/co-pdos.png')
import matplotlib.pyplot as plt
atoms = molecule('CO')
atoms.center(5)
atoms.pbc = [True, True, True]
pseudopotentials = {
'O': 'O.pbe-n-rrkjus_psl.1.0.0.UPF',
'C': 'C.pbe-n-rrkjus_psl.1.0.0.UPF'
}
calc = Espresso(
label='scf/co',
pseudopotentials=pseudopotentials,
ecutwfc=30,
kpts=(1, 1, 1),
)
atoms.calc = calc
e = atoms.get_potential_energy()
calc.read_results()
print('Energy = {0:1.3f} eV'.format(e))
#===============================================================
# start nscf calculation, and dos, projwfc
calc.read_results()
fermi = calc.get_fermi_level()
calc.nscf(kpts=(1, 1, 1))
calc.nscf_calculate()
calc.post(package='dos', Emin=fermi - 20, Emax=fermi + 10, DeltaE=0.1)
# DOS analysis
dos = DOS(calc)
dos.read_dos()
dos.plot_dos()
plt.savefig('images/co-dos.png')