The primary topic of this course is to teach participants the operation of TOPAS in Launch Mode operation (scripting mode) for structure determination and refinement using both Bragg diffraction and PDF data. The course is open to all applicants interested in the structure analysis capabilities of TOPAS. 

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What you will learn:
•    TOPAS operation in Launch Mode
•    Ab-initio structure determination using Global Rietveld refinement (Simulated Annealing) and Charge Flipping methods
•    Structure refinement using the Rietveld and Two-Step methods
•    Bragg diffraction data analysis, PDF analysis, and joint Bragg - PDF refinements 
•    "Surface Refinements", "Parametric refinements", "Distortion mode refinements"
•    Use of:
          o    Single crystal and powder data 
          o    Laboratory and synchrotron X-ray data, CW and TOF neutron data
          o    Bragg and PDF data

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What you will do:
•    Use your own laptop to determine and refine several organic and inorganic structures

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The course will be entirely based on: 
1.    The new textbook “Rietveld Refinement – Practical Powder Diffraction Pattern Analysis using TOPAS" by Dinnebier, R.E., Leineweber, A. & Evans, J.S.O.; De Gruyter, 2018, 331 pages

2.    Selected course materials used at the 2017 MMRRSA school organized by Peter Khalifah and Katherine Page, https://sites.google.com/a/stonybrook.edu/mmrrsa_2017/

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Note: You need to bring your own, contemporary laptop to perform exercises in the hands-on sessions. You must have Win10 (32 or 64bit) installed plus administrator rights as well as functioning WLAN and USB ports. TOPAS V6 and temporary licenses will be made available onsite. If you don’t want to bring a laptop or if your laptop does not fulfill the requirements you may follow the exercises on the main screen.

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Organizers

Arnt Kern, Bruker AXS, DE

Robert Dinnebier, MPI Stuttgart, DE

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Instructors & speaker

Arnt Kern, Bruker AXS, DE

Robert Dinnebier, MPI Stuttgart, DE

Sebastian Bette, MPI Stuttgart, DE

Maxwell Terban, MPI Stuttgart, DE

Scott Misture, Alfred University, USA

David Stephen Wragg, University of Oslo, NO

Paolo Scardi, University of Trento, IT

Martin Schmidt, University of Frankfurt, DE

Michael Evans, Bruker AXS, DE

Dennis Becker, Bruker AXS, DE

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Programme