'nr': 512,
'akmx': 100,
'eigmin_local': 1e-06,
'eigmin_bilocal': 1e-08,
'freq_eps_win1': 0.15,
'd_omega_win1': 0.05,
'dt': 0.1,
'omega_max_win1': 5.0,
'ext_field_direction': 2,
'dr': np.array([0.3, 0.3, 0.3]),
'para_type': 'MATRIX',
'chi0_v_algorithm': 14,
'format_output': 'text',
'comp_dens_chng_and_polarizability': 1,
'store_dens_chng': 1,
'enh_given_volume_and_freq': 0,
'diag_hs': 0,
'do_tddft_tem': 0,
'do_tddft_iter': 1,
'plot_freq': 3.02,
'gwa_initialization': 'SIESTA_PB'
}
CO2.set_calculator(siesta)
ram = SiestaRaman(CO2, siesta, mbpt_inp)
ram.run()
ram.summary(intensity_unit_ram='A^4 amu^-1')
ram.write_spectra(start=200)
siesta = Siesta(mesh_cutoff=150 * Ry,
basis_set='DZP',
pseudo_qualifier='',
energy_shift=(10 * 10**-3) * eV,
fdf_arguments={
'SCFMustConverge': False,
'COOP.Write': True,
'WriteDenchar': True,
'PAO.BasisType': 'split',
'DM.Tolerance': 1e-4,
'DM.MixingWeight': 0.01,
'MaxSCFIterations': 300,
'DM.NumberPulay': 4
})
CO2.set_calculator(siesta)
ram = SiestaRaman(CO2,
siesta,
label="siesta",
jcutoff=7,
iter_broadening=0.15 / Ha,
xc_code='LDA,PZ',
tol_loc=1e-6,
tol_biloc=1e-7,
freq=np.arange(0.0, 5.0, 0.05))
ram.run()
ram.summary(intensity_unit_ram='A^4 amu^-1')
ram.write_spectra(start=200)
'nr': 512,
'akmx': 100,
'eigmin_local': 1e-06,
'eigmin_bilocal': 1e-08,
'freq_eps_win1': 0.15,
'd_omega_win1': 0.05,
'dt': 0.1,
'omega_max_win1': 5.0,
'ext_field_direction': 2,
'dr': np.array([0.3, 0.3, 0.3]),
'para_type': 'MATRIX',
'chi0_v_algorithm': 14,
'format_output': 'text',
'comp_dens_chng_and_polarizability': 1,
'store_dens_chng': 1,
'enh_given_volume_and_freq': 0,
'diag_hs': 0,
'do_tddft_tem': 0,
'do_tddft_iter': 1,
'plot_freq': 3.02,
'gwa_initialization': 'SIESTA_PB'}
CO2.set_calculator(siesta)
ram = SiestaRaman(CO2, siesta, mbpt_inp)
ram.run()
ram.summary(intensity_unit_ram='A^4 amu^-1')
ram.write_spectra(start=200)