How can I simulate a XRD pattern from a CIF file using Cu wavelenght?

[hnmachado]

Hello everyone. Currently I have this:

import numpy as np
import xrayutilities as xu

Initialize the 2Theta range

tt = np.arange(20, 120, 0.01)

Load the CIF file and create the Crystal object

cif = xu.materials.Crystal.fromCIF('1000004.cif')

Initialize the Powder object

powder = xu.simpack.Powder(cif, 1)

settings = {'global': {'diffractometer_radius': 0.60101},
'emission': {'emiss_wavelengths': (0.15409-10,),
'emiss_intensities': (1.0,),
'emiss_gauss_widths': (3e-14,),
'emiss_lor_widths': (3e-14,),
}}

Initialize the PowderDiffraction object

pc = xu.simpack.PowderDiffraction(powder, enable_simulation=True)
intensity = pc.Calculate(tt)

xrayutils_data = [tt, intensity]

How can I use Cu wavelenght and get K_alpha1 and K_alpha2 contributions?

[dkriegner]

In fact if you just use the default configuration you get CuKa1 and CuKa2 contributions straight away.

A rather minimal example code showing this is included as example file here.

So if you want both alpha1 and alpha2 just leave the emission settings unchanged!