SIMREF

Version 2.4

Sim ultaneous Rietveld Ref inement
with Multible Powder Datasets

H. Ritter, J. Ihringer, J.K. Maichle and W. Prandl
Institut für Kristallographie der Universität Tübingen
Charlottenstraße 33, D-72070 Tübingen
phone: ++49(0)7071 / 2976389
email: harald.ritter@uni-tuebingen.de(harald.ritter@uni-tuebingen.de)

Last updated 9 July 1997

The most important features of the program:

• Refinement of multible datasets from X-ray (tubes), synchrotron and neutron diffractometers
• Refinement of multible phases
• Refinement of modulated structures with symmetry adapted displacement vectors
• Calculation of powder patterns, structure factors and hkl lists
• 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 weight scheme for each data set
• The Goodness-of-fit is given by N _sigma ( J. Ihringer, 1995
• Calculation of distances after the refinement
• Source code written in Fortran 77
• Runs on different Unix systems and on PC with MS-DOS and Windows

• Brief description of Simref (postscript file, 479kB)
• Source code for Unix (330kB)
• Binary for MS-DOS/Windows (495kB)

References:

• J.K. Maichle, J. Ihringer, W. Prandl, J. Appl. Cryst. 21
• J.Ihringer, J. Appl. Cryst. 28

harald.ritter@uni-tuebingen.de
Last updated 9 July 1997