SIMREF
Version 2.8
Simultaneous Rietveld Refinement
with Multiple Powder Data Sets
U. Amann, H. Ritter, J. Ihringer, J.K. Maichle and W. Prandl
Institut für Kristallographie der Universität
Tübingen
Charlottenstraße 33, D-72070 Tübingen
Tel: +49(0)7071 / 2975242
E-mail: joerg.ihringer@uni-tuebingen.de
Last modified: 27 April 2005
Features:
- Refinement of
- multiple phases
- multiple data sets from X-ray (tubes), synchrotron and
neutron diffractometers
- modulated structures with symmetry adapted displacement vectors
- magnetic structures using magnetic space groups
- full pattern without structure model
(program SIMPRO)
- Calculation of
- powder pattern
- structure factors
- reflection 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 standard uncertainty of angular postions can be taken into account
(Rebmann et al., 1998).
- The Goodness-of-fit is given by Nsigma
(J. Ihringer, 1995).
- Calculation of distances after the refinement.
- Quantitative phase analysis.
- Runs on different Unix systems, VMS,
Windows 95/NT and MacOS.
New features of version 2.6:
- Asymmetry correction of Bérar et al. (1993) and
L.W. Finger (1998).
- 2theta dependent mixing parameter of the pseudo-Voigt peak shape function.
- Preferred orientation correction of W.A. Dollase (1986)
Documentation:
Source code and binaries:
Lorentz polarisation and geometry factors for the following
diffractometers are built into the program:
References:
- J.-F. Bérar and G. Baldinozzi, J. Appl. Cryst.
26, 128-129 (1993)
- W.A. Dollase, J. Appl. Cryst. 19,
267--272 (1986)
- L.W. Finger, J. Appl. Cryst.
31, 111 (1998)
- J.K. Maichle, J. Ihringer, W. Prandl, J. Appl. Cryst.
21, 22-27 (1988)
- J. Ihringer, J. Appl. Cryst. 28,
618-619 (1995)
- C. Rebmann, H. Ritter, J. Ihringer, Acta Cryst.
A54, 225-231 (1998)
Contact: joerg.ihringer@uni-tuebingen.de