Rietveld program

With the new version 4. As always, Profex remains available as open-source software and is free for academic and commercial use. Import of CIF structure files has further been improved. Most CIF files require no user input anymore. Wyckoff symbols are determined automatically. Creating instrument configurations has always been a major obstacle for new users.

A brand new graphical instrument editor is easier and more attractive to use. It guides users through the process of creating configuration files for their own devices. The search-match module for phase identification was introduced with Profex 4.

With version 4. Profex and BGMN are free to use and share, but users are kindly asked to cite the following open access publication if results generated with Profex are published in any form:. What is Profex? Main window. Display hkl line positions from the internal reference structure database.

Powerful text editors support syntax highlighting and various convenience features. Here we give you some advice which important facts you should always keep in mind when running Rietveld refinement calculations, as well as some tips what you can do in case of problems. Today a variety of excellent programs for Rietveld refinement are available, so there is little need to invent the wheel again and again.

Rodriguez-Carvajal, Physica B , 55 to actually perform the calculations. You do not have to interact with FullProf directly though; instead, you can use the Match! When you run Match! If this is not possible, you will be asked if you would like to manually select this path. Finally, if this is not successful e. If there is no valid path to FullProf available at its end e. Setting up and running Rietveld refinement calculations Once you have defined the path to FullProf, you are ready to setup and run Rietveld refinement calculations from within Match!.

This is achieved by opening the so-called "Parameter Turn-On" dialog. When the FullProf calculation has finished there are several facilities to view and evaluate the results of a refinement calculation :.

First of all, the convergence, the weighted average Bragg R-factor , the final reduced chi 2 and the FullProf comment are displayed at the top of the Refine tab on the upper right-hand side of the screen. Below, there are several buttons using which more detailed information is available: The View results button displays a table in which you can compare the parameter values before and after the refinement calculation.

To the right, you can display the original FullProf files resulting from the calculation, simply by selecting the file you would like to view in the Display result file combobox. A window will open where you can view and maybe copy the contents of the selected file.