aiida_quantumespresso.calculations.functions.xspectra.get_xps_spectra

CalcFunction to compute the spectrum from XpsWorkchain.

Module Contents

Functions

get_spectra_by_element(elements_list, ...)

Generate the XPS spectra for each element.

aiida_quantumespresso.calculations.functions.xspectra.get_xps_spectra.get_spectra_by_element(elements_list, equivalent_sites_data, voight_gamma, voight_sigma, **kwargs)

Generate the XPS spectra for each element.

Calculate the core level shift and binding energy for each element. Generate the final spectra using the Voigt profile.

Parameters:

• elements_list – a List object defining the list of elements to consider when producing spectrum.

• equivalent_sites_data – an Dict object containing symmetry data.

• voight_gamma – a Float node for the gamma parameter of the voigt profile.

• voight_sigma – a Float node for the sigma parameter of the voigt profile.

• structure – the StructureData object to be analysed

Returns:

Dict objects for all generated spectra and associated binding energy and core level shift.