Collaborative Computational Project Number 14
(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

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GSAS Tutorials and examples

Methods, Problems and Solutions

Bob von Dreele and Allen Larson's GSAS and GSAS Hints/Resources

[GSAS (General Structure Analysis System) Rietveld powder diffraction and Single Crystal software]

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The reference to use for GSAS in any resulting publications is: A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (1994).

The reference to use for EXPGUI in any resulting publications is: B. H. Toby, EXPGUI, a graphical user interface for GSAS, J. Appl. Cryst. (2001). 34, 210-213.

CCP14 Based GSAS Tutorials . . CCP14 based GSAS Information . . Other Third Party GSAS Resources and GSAS happy programs . . Other Rietveld Software that can Accept GSAS Files
Adobe PDF file of A guided training exercise of Quantitative Phase Analysis using EXPGUI and GSAS by Alessandro F. Gualtieri (May 2003)

Brian Toby's tutorials hosted at Argonne National Laboratory

Ian Swainson's Fireside Guide to Rigid Bodies in GSAS (PDF format)

Renie Birkedal - A Practical Guide to Creating Rigid Bodies for GSAS (PDF format)

  • This is a useful guide for those wishing to implement larger molecules as a rigid body into GSAS - an extension to Ian Swainson's fireside guide.
  • Download PDF

CCP14 Based GSAS Tutorials

CCP14 based GSAS Information

Other Third Party GSAS Resources and GSAS happy programs

Programs that can convert GSAS Rietveld plot output into an ASCII format suitable for scientific graphing programs such as Origin, SigmaPlot, IgorPro, KaleidaGraph, (and Excel)

  • GUIGSAS/EXPGUI (Brian Toby)
  • GSAS HIST to IGOR-PRO converter (Jaap Vente)
  • GSAS Tools from Ralf W. Grosse-Kunstleve
  • P2XY GSAS Postscript to ASCII Column Data program (Tadashi C. Ozawa)
  • PATE (Scott Belmonte)
  • Powder v2.0 (Nita Dragoe)

  • Coue - Crystals bond restraints list to GSAS Macro (and Bruker Topas) converter - Scott Belmonte

  • FOUE Fourier Map converter: C source code and Windows Executable - Scott Belmonte

  • PATE C source code and Windows Executable - Scott Belmonte
    • Contact: scott.belmonte@ntlworld.com
    • PATE takes input from the GSAS *.EXP and *.P## (the experimental file and binary profile pattern files) and outputs this into ASCII files suitable for scientific graphing software.
    • PATE can handle multiple histograms, multiple phases and TOF (Time of Flight) Neutron patterns. 
    • "Just a couple of remarks:

      (1) The *.P## are binary files and are not portable between
      systems with different endianess. So you may get incorrect results if you
      try to use PATE on one machine to decode files from GSAS run on another."
    • [CCP14 UK Web Mirror] |

Other Rietveld Software that can Accept GSAS Files

Obtaining GSAS and EXPGUI/GUI-GSAS . . CCP14 Based GSAS Tutorials . . CCP14 based GSAS Information . . Other Third Party GSAS Resources and GSAS happy programs . . Other Rietveld Software that can Accept GSAS Files
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