Powder Diffraction File (PDF)

mfisch

Hi all

Is there an easy way to create a PDF-like output (hkl, 2-theta, d-value and relative intensities)?
I tried Create_hklm_d_Th2_Ip_file with a pawley refinement, however, I get strange absolute intensities, e.g. a peak with very low intensity has a value of
10 2 2 16 1.26094 75.30788 @ 23.959616`_116.439624
whereas, the main diffraction peak of the phase has only
2 1 1 16 5.32489 16.63517 @ 2.72769079`_0.0230165034

Thanks,
Martin

ahhill

I would hae throught that is the best way to do it. The error on your intensity is very large, so perhaps that explains the high value.

Adrian

mfisch

There seems to be some scaling problem, as the intensity of the 100% peak is a few thousand cts and not only 2.72. The error Of the 75 degree peak is very large beause there is hardly any peak visible.

alancoelho

Hi mfisch

The Create_hklm_d_Th2_Ip_file macro uses I_no_scale_pks. The Create_hklm_d_Th2_IScaled_file macro uses I_after_scale_pks. This becomes apparent if you look into TOPAS.INC.

Also, the intensitues of peaks corresponds the integreated area which is not the same as counts. It may be worth looking at the "6.2 Peak generation and peak types" section of Technical_Reference.PDF.

cheers
alan