Open CFGrote opened 7 years ago
this script:
from SimEx import PlasmaXRTSCalculatorParameters from SimEx import PlasmaXRTSCalculator parameters = PlasmaXRTSCalculatorParameters( elements=[['Be', 1, -1]], # Stochiometry and partial charges photon_energy=4960.0, # [eV] scattering_angle=30.0, # [deg] electron_temperature=13.0, # [eV/kB] electron_density=3.0e23, # [1/cm**3] ion_temperature=6.0, # [eV] ion_charge=2.0, mass_density=None, # [g/cm**3] debye_temperature=None, band_gap=None, energy_range={'min' : -200.0, # Min. energy/eV to calculate (relative to photon energy) 'max' : 200.0, # Max. energy/eV to calculate (relative to photon energy) 'step': 1.0}, # Energy binning/eV. model_Sii='DH', # Use Debye-Hueckel model_See='BMA', # Use Born-Mermin model_Sbf='IA', # Use impulse approximation model_IPL=0.0, # No ionization potential lowering. model_Mix=None, # Use default (advanced mixing). lfc=None, # No local field correction. Sbf_norm=None, # No normalization of the bound-free spectrum. source_spectrum='GAUSS', # Source spectrum will be taken from wavefront input. source_spectrum_fwhm=10, # Not needed here. ) xrts_calculator = PlasmaXRTSCalculator(parameters=parameters, input_path=source_input, output_path='Be_xrts.h5') xrts_calculator.backengine() xrts_calculator.saveH5()
produces nans in the free electron part (/data/dynamics/Skw_free). Replacing BMA by RPA gives sane results. collfreq looks odd, real part diverges.
this script:
produces nans in the free electron part (/data/dynamics/Skw_free). Replacing BMA by RPA gives sane results. collfreq looks odd, real part diverges.