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