Hi,
I'm running simulations of a structure with stacking faults on a Windows 10 PC with the 6.14 version of DISCUS.
When I try to generate powder diffraction data, I observe different results depending on the size of the sample (in the stacking direction or in the layer plane), whatever the combination of four and calc command I use. This seems to be quite systematic but despite many trials (see attached files) I don't understand where it comes from. The code used and simulated diffractogram for a perfect powder (infinite crystallites) are attached too.
Thank you by advance for your help...
Hi, I'm running simulations of a structure with stacking faults on a Windows 10 PC with the 6.14 version of DISCUS. When I try to generate powder diffraction data, I observe different results depending on the size of the sample (in the stacking direction or in the layer plane), whatever the combination of four and calc command I use. This seems to be quite systematic but despite many trials (see attached files) I don't understand where it comes from. The code used and simulated diffractogram for a perfect powder (infinite crystallites) are attached too. Thank you by advance for your help...
FP
butanol_layers.zip Pb_discus.pdf simul_butanol_lambda_corrige.txt