A Rietveld Refinement Program for Real Time Powder Diffraction Patterns XND, Release 1.10

Revised on June, 26th 1995

Document not finished, please use the old xnd_doc.d file as the complete reference manual.

Contents

• Introduction

The program

• General informations
• Method
• Definitions

• Release information
• Contents of the distribution of XND, release 1.10
• The xnd package
• References
• Credits
• Author

Users Files

• Input file description
  • The header part
  • description of experiments
  • description of phases
  • encoding of variables in standard blocks
• Symmetry file
• Diffusion tables file
• Ouput file description
• Profile file description
• New file description
• hkl file description
• binary file description
• data files description

Usage and related info

• Exit and error codes

Examples

• Constrained refinement codes
• Examples files

Installation and structure of the program

• Installation guide.
• Structure of the program.

Introduction

The source of the program is written in standard C language and great care has been taken to allow an easy implementation on different computer platforms. The present version can run on most of Unix stations (Sun, HP, IBM ...) and on PC compatibles (80286 or higher), it was also run on Powermac and on VAX.

The main features of this version are:

• multiple wavelenghts;
• X-ray, Synchrotron and neutron (constant wavelength) powder patterns;
• joint refinement of X-ray and Neutron powder data;
• mono-incommensurate displacive and substitutional modulated structures;
• pattern matching of diffracted intensities whithout a priori knowledge of the crystal structure.
• choice of the weighting scheme;
• spline or interpolation of background;
• no soft limit to the number of phases;
• preferred orientation functions defined in the reciprocal lattice;
• profile functions defined in the reciprocal lattice;
• treatment of profile asymmetry;
• rigid body constraints;
• penalties on bond lenghts.

References

Credits

Author