TOPAS Academic 4.x

On this page you will find Rietveld fit templates (.inp files) for TOPAS Academic 4.x (Launch mode) for the powder diffractometers listed below:

• STOE STADI P (PSD), Mo-Kα₁, Debye-Scherrer- and transmission geometry
• STOE STADI P (PSD), Cu-Kα₁, Debye-Scherrer- and transmission geometry
• HUBER G670 (imaging plate), Cu-Kα₁, Guinier geometry
• HUBER G670 (imaging plate), Co-Kα₁, Guinier geometry
• Bruker D8 Discover, Cu-Kα, beta filter, Göbel mirrors, Bragg-Brentano- and transmission geometry
• PANalytical X'Pert, Cu-Kα, graphite secondary monochromator, Bragg-Brentano geometry
• ILL D20 two-axis neutron diffractometer, 0.187 nm wave length (adjustable)
• FRM-II SPODI neutron diffractometer, 0.155 nm wave length (adjustable)

There is an example to index and solve a powder diffractogram with the charge-flipping method as well as TOPAS macros for peak broadening and peak shape anisotropy (LeBail, Jouanneaux). A modified approach to perform refinements with unknown impurity phases (robust refinement approach by Stone, Lapidus and Stephens) is also available.

Furthermore, you can download a powder .CIF template file. A short guide how to create full powder .CIF files from rudimentary TOPAS Academic .CIF files:

1. Create .CIF and hklm_d_Th2_Ip files in TOPAS [Out_CIF_STR("phase_n.cif") and Create_hklm_d_Th2_Ip_file("phase_n_hklm_d_Th2_Ip.txt")].
2. Download Template.cif, modify it according to your needs.
3. Open Template.cif in PLATON. Change ROUND / TOLM / TOLA according to your needs. Write CIF-Local.
4. Add information (e.g. molecular symmetry) from .acc file to your Template.cif file.
5. Run checkCIF.

All files are protected but you can email me any password requests.

Last update: 11/11/2010