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Also available (crystallography-related)


  • low_fwhm_and_rp.html - Some comments made during the search for a commercially available conventional X-ray powder diffractometer which would provide simultaneously a good resolution (low Full Width at Half Maximum) and whole pattern profile shapes well fittable by Rietveld softwares (low reliability R on profile - calculated after background subtraction). Announced on sci.techniques.xtallography and the Rietveld mailing list (1994) and recently updated (October 1996 and December 1998).
  • rieticdd.txt - Summary of a discussion on the Rietveld Mailing list, about relations Rietveld-ICDD and more. In my opinion, the most important remark has been from Camden Hubbard (ORNL): "To me it is truly disappointing that Rietveld and simulated patterns are not beeing saved in PDF with full detail for use by ICDD customers. Clearly, a disgrace for the ICDD that this has lingered on for over a decade since a number of us recognized and proposed the need.". I fully agree with that point of view. Now do ICDD will change its policy ? Wait and see.
  • OVERLAP - A quite simple software which eliminates reflections overlapping too much in a set of "observed" structure factor amplitudes extracted from a powder diffraction pattern either by the Pawley or the Le Bail methods. The next step is the structure determination by Patterson or direct methods, but do not eliminate more than 50%.
  • SHELX76 - The package contains a limited SHELX76 (G. Sheldrick) PC version for MS WINDOWS 95 (32 bits executable, source, manual, test files) useful if you have not SHELXA for absorption corrections. You can recreate a .hkl file containing corrected intensities which is readable by SHELXL93 (or SHELXS86) specifying a HKLF 4 card. The program can perform all the SHELX-76 options but those for structure determination (no Direct methods). 
  • ERACEL - A local version of CELREF from Jean Laugier & Alain Filhol (20/10/78). A program for cell parameters refinement, zeropoint, and/or wavelength from powder diffraction data. No calibration is allowed other than with a zeropoint. The source in FORTRAN is included. This version is for Windows 95. Mixed French/English (!). No symmetry limitation.
  • ERADIS - A program for listing h,k,l, d(hkl) and 2-theta angles, giving a cell, a crystal system and a Bravais lattice. The program does not work for triclinic cases. The source in FORTRAN is included. An executable for Windows 95 is in the package, with manual and test data (but see HKLGEN below !).
  • HKLGEN - Much better than ERADIS, another program for listing h,k,l, d(hkl) and 2-theta angles, giving a cell and a space group. No symmetry limitation. An executable for Windows 95 is in the package, with manual and test data.
  • TREOR90, ITO13 and DICVOL91. Local Windows 95 versions for indexing powder patterns, taking account of a zeropoint.
  • ARIT an obsolete Rietveld software. This version for Win95 includes the Fortran source with the original Le Bail method (previously ARITB). 
  • UXDSUM, a small utilitary for the summation of several powder patterns contained in a Bruker .uxd file. The result is also a .uxd file containing one pattern. Version for Win95 (Fortran source code included together with an example). 
  • DBWBAC, a small utilitary running under Win95 and probably Win98 or NT. The purpose is to calculate the background corresponding to the DBW or FULLPROF 6th order polynomial. This may be useful if you consider that the background is almost correct, but could be manually improved in some part of the powder pattern.
  • AXRLEC, a small utilitary running under Win95 and probably Win98 or NT. The purpose is to manipulate X-ray powder data, estimate the background, substract another file, eliminate K-alpha2 by the Rachinger method, make correction for variable slits.... 
  • DAR2RIT, translates some formats to .rit




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