Tutorial Tio2template

Files needed: d5_05005.raw; rutile.cif

Learning Outcomes: This example shows a simple Rietveld refinement of an inorganic material using laboratory data. It introduces the use of templates etc in jedit which can be a quick way of setting up refinements.

1. If you haven’t already done so, save the datafile and cif file in your working directory.

2. In jedit open a new document. Go to the “Templates” menu in “TOPAS_Durham_Menus” in jedit. Click on “Select template file”. Select “xray_rietveld_template.inp”. Save the document in your working directory as any name you like (e.g. tio2_riet_01.inp).

3. The input file should now be colour coded. All you have to do is replace all the purple text in the file with the relevant information for the TiO2 refinement. Refer back to the earlier tutorial for clues!

4. You should be able to get exactly the same Rwp as in the other TiO2 tutorial.