basis='dzp',
usesymm=None,
nbands=nband+10,
convergence={'bands':nband},
eigensolver = 'cg',
mixer=Mixer(0.05, 3, weight=100.0),
width=0.05, txt = 'out2.txt')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('graphite2.gpw','all')
if OpticalLimit:
calc1 = GPAW('graphite1.gpw',communicator=serial_comm)
calc2 = GPAW('graphite2.gpw',communicator=serial_comm)
dw = 0.1
wmax = 40.
q = np.array([0.00001, 0., 0.])
chi = CHI()
chi.nband = nband
chi.initialize((calc1,calc2), q, wmax, dw, eta=0.2, Ecut = 40)
chi.periodic()
chi.get_absorption_spectrum('graphite_absorption')
chi.check_sum_rule()
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('graphene2.gpw','all')
if EELS:
calc = GPAW('graphene1.gpw',communicator=serial_comm)
dw = 0.1
wmax = 35.
f = paropen('graphene_q_list', 'w')
for i in range(1, 10):
q = np.array([i/30., 0., 0.]) # Gamma - M
# q = np.array([i/30., -i/30., 0.]) # Gamma - K
chi = CHI()
chi.nband = nband
chi.initialize((calc,), q, wmax, dw, eta=0.2, Ecut = 50 + (i-1)*10)
chi.periodic()
chi.get_EELS_spectrum('graphene_EELS_' + str(i))
chi.check_sum_rule()
print >> f, sqrt(np.inner(chi.qq / Bohr, chi.qq / Bohr))
if OpticalLimit:
calc1 = GPAW('graphene1.gpw',communicator=serial_comm)
calc2 = GPAW('graphene2.gpw',communicator=serial_comm)
dw = 0.1
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('graphene2.gpw', 'all')
if EELS:
calc = GPAW('graphene1.gpw', communicator=serial_comm)
dw = 0.1
wmax = 35.
f = paropen('graphene_q_list', 'w')
for i in range(1, 10):
q = np.array([i / 30., 0., 0.]) # Gamma - M
# q = np.array([i/30., -i/30., 0.]) # Gamma - K
chi = CHI()
chi.nband = nband
chi.initialize((calc, ), q, wmax, dw, eta=0.2, Ecut=50 + (i - 1) * 10)
chi.periodic()
chi.get_EELS_spectrum('graphene_EELS_' + str(i))
chi.check_sum_rule()
print >> f, sqrt(np.inner(chi.qq / Bohr, chi.qq / Bohr))
if OpticalLimit:
calc1 = GPAW('graphene1.gpw', communicator=serial_comm)
calc2 = GPAW('graphene2.gpw', communicator=serial_comm)
dw = 0.1
