SIMPRO

Full Powder Pattern Fitting Program

Version 1.2

Harald Ritter
Institut für Kristallographie der Universität Tübingen
Charlottenstraß 33, D-72070 Tübingen, Germany
Phone: (0)7071 / 29-75242
email: harald.ritter@uni-tuebinen(harald.ritter@uni-tuebingen.de)

Last updated 7 July 1997

The most important features of the program:

• Refinement of multible phases
• Refinement of the wave vector components of a modulated structures
• Lorentz polarisation and geometry factors for different diffractometers
• Different peak shape functions
• Peak-shift correction by fitting a second-order polynomial in 2theta
• Scaling the 2theta values on standards: the lattice constants of silicon in the whole temperature range up to 1500 K are built in
• Background fitting with a 6th-order polynomial or fixed values
• Individual weights for each data point can be entered
• The Goodness-of-fit is given by N _sigma ( J. Ihringer, 1995
• Source code written in Fortran 77
• Runs on different Unix systems and on PC with MS-DOS and Windows

• Manual (postscript file, 291kB)
• Source code for Unix (115kB)
• Binary for MS-DOS/Windows

Reference:

• J.Ihringer, J. Appl. Cryst. 28

harald.ritter@uni-tuebingen.de
Last updated 21 July 1997