Wednesday 24th September 1997 - Melbourne, Australia. Update Saturday 27th September 1997 - Melbourne, Australia. Update Friday 12th December 1997 - Melbourne, Australia. Lachlan Cranswick Koalariet for Win95 (presently does not work on Windows NT) By Alan Coehlo. Email: Presently off-line - new E-mail address coming soon. Other contact/help-elf: Lachlan Cranswick E-mail: lachlan@melbpc.org.au This program is normally available via anonymous ftp to: ftp://ftp.minerals.csiro.au/pub/xtallography/koalariet If you use this program, you are requested to cite the references in the XFIT.DOC file in any publications. Updates and problems/feedback from Last Version: New version of atomdisp.cpp and atmscat.cpp to fix some errors in scattering factors. WARNING-WARNING Will Robinson: Using Koalariet with x, 2x z; 2x, x, z symmetry related atomics positions Problems with HKLs using R_C based symmetry (and workaround) Problem with ESDs for Quant Analysis Koalariet won't run dammit! - suggestions. (Run the XFIT.EXE interface from the c:\koalarie directory using either Windows Explorer or a DOS Window) &&&&&&&&&&&&&&&&&&&&&&&&&& INDEX What is Koalariet and why bother using it Fundamental parameters approach of Coehlo and Cheary Inbuilt equation/macro editor. Known kludges/problems/limitations Is first distributed version - kludges as well as features. WARNING-WARNING WILL ROBINSON Using Koalariet with x, 2x z; 2x, x, z symmetry related atomics positions Problems with HKLs using R_C based symmetry (and workaround) Problem with ESDs for Quant Analysis Koalariet won't run dammit! - suggestions. How to Install koalariet Where (and what) are the instruction and help files? Using the Rietveld users mailing list for help and discussion Quickstart - hints on how to try this software out. ----- WHAT IS KOALARIET AND WHY BOTHER USING IT Koalariet is a brand new Rietveld program for Windows 95 (and soon to be runnable on Windows NT) using new, modern, original code in C++. The main plus of Koalariet over present traditional Rietveld programs is in the modeling of peaks using the fundamental parmaeters approach with modern algorithms describe by Coehlo and Cheary. This properly handle most of the systematic effects of the sample and XRD geometry (the most obvious to the eye being low angle peak asymmetry and high angle peak asymmetry and peak shifts due to linear absorption). In traditional Rietveld software, modeling peaks is a major pain in (using U V W, Gamma 1 2 3, etc.) In Koalariet, there is only a Crystallite Size and Strain parameter to model the peak width and shape. The asymmetry is correctly taken care of by inputting the diffractometer geometry, slit system, XRD tube parameters, etc in the top of the inp file. All the XRD parameters can be refined if need be (though these should normally be known constants). The peak modelling algorithms have been found to be very stable. Another major feature of the program is an equation or macro editor within the program that is accessed from the input file. This allows you to add or modify parameters and equations at whim. While presently not describe in much detail - a example of this is in the na41.inp file taken from Armel LeBail's web site. There is a special macro inserted inside the input file to check for and model changes in intensity due to non-infinite thickness in flat plate samples. Koalariet uses a free format for the input file in a hierarchical order. Koalariet uses the data format of LHPM/RIET7/CSRIET. (4 lines of header, start, step, stop 10F8 - 10F8 for data) (Freely available powder data interconversion software is described at: http://www.unige.ch/crystal/stxnews/riet/faq/progs/riet-pc.htm As mentioned below, if you have discussion points about Koalariet, feel free to email to the Rietveld Mailing list as users of the program (as well as many Rietveldty type people) hang around there. ----- KNOWN KLUDGES/PROBLEMS/LIMITATIONS As usual for a first version of a new Rietveld program, there are kludges galore but hopefully these do not detract too much from using the program. There are many required additions to the software. Some known limitations/kludges/problems/features to be added - Will only work with fixed count time X-ray data (no neutron or ESD data) - Some non-standard space groups such as c 1 and c -1 are not in-built and are calculated using the hkl_numerically_generate (the bauxite.inp file has an example of this with the kaolin) - There is presently no anisotropic thermal/displacement parameters - There is no LeBail extraction - There is no print or edit-copy option in X-fit. For publication, take the *.dat *.cal, *.hkl and use with EXCEL or a scientific graphing program. - Presently some ionised atoms will not be recognised, i.e., S-2, C+4, O-1 - Data and program has to be in the C-Drive of the PC. - XFIT (interface) program has to be called from the c:\koalarie directory. WARNING-WARNING WILL ROBINSON (12th December 1997) Using Koalariet with x, 2x z; 2x, x, z symmetry related atomic positions When Using Koalariet and x, 2x, z style atom positions. To link x, 2x relationship, you have to use the following convention (as in the titanate.inp example file) Just copying numeric values (as per many other Rietveld packages) will not work is most cases. x x1 0.52053 y=2*x1; z or x=2*y1 y y1 0.52053 z (do not use x=y/2; as this can cause problems for the unwary - i.e, Koalariet does not know that under these instances that 0.05 is equivalent to 1.05 - what is 0.05/2(?)). Problems with SG-INFO HKLs using R_C:H Koalariet uses a version SG-INFO which seems to have a problem with this space group; in that it does not generate HKLs that have a negative indice in it. A quick (and not entirely tested) work around is to delete all the R based *.sg and *.hkl files from the c:\koalarie directory and used hkl_numerically_generate which does generate all the correct indices) ----- HOW TO INSTALL KOALARIET Koalariet is in the form of a self extracting exe file. To install this program (from a DOS box) type: k-inst c:\ -d (this creates a subdirectory called c:\koalarie and examples files in the c:\koalarie\examples directory) If updating Koalariet type the following so that all files are updated: k-inst c:\ -o -d ---- koala.txt contains the brief instruction files. xfit.doc is a word file containing the tutorial for xfit. ---- If you have any discussion points, we recommend you subscribe to the Rietveld Mailing list and post your queries there as users of Koalariet are on the mailing list and you should get good help and interesting advice. Otherwise, contact the above people if you do not get any satisfaction out of the mailing list. Rietveld Mailing list homepage at: http://www.unige.ch/crystal/stxnews/riet/welcome.htm To subscribe to the mailing list send an email to: listserv@ill.fr With only the following in the body text: sub Rietveld_l Your_Name (that is an L - not a numeric one) You should get a response confirming that you have subscribed correctly. Contact Lachlan Cranswick on lachlan@melbpc.org.au if you have any difficulties subscribing. ---- QUICKSTART USING KOALARIET AND EXAMPLE FILES 1. run xfit.exe 2. Click on File Details in the little Options box 3. In the resulting Edit File Details Box, click on the Koalariet INP File line. 4. Click on the bottom white box under the Koalariet INP file. 5. Click on the Assign option that now appears in the top right options. 6. Select an input file in the c:\koalarie\examples directory (try the titanate.inp or the ceo2.inp file to start with) 7. To see what the input file looks like, from the menu go Koalariet, Edit INP File (the file should come up in notepad) 8. To run the Koalariet rietveld, from the menu, click on, Koalariet, Launch Koalariet (after it finishes you are prompted to update the input file - normally click yes) 9. After the program runs, you should see two scans on the graph window. The one with boxes is the raw data, the line is the calculated data. To eliminate the symbols for the raw data, click on File Details, then General Display Options (Edit File Details Box) Yobs Data Point Size Change the Size for the data file to 1 (one) 10. You can zoom and manipulate the data using mouse and keyboard. Some of these instructions are in the Help Help menu. A more exact set of instructions is located in the XFIT.DOC file. ----------- HOW TO CHANGE THE DEFAULT EDITOR To change the editor - edit the c:\koalarie\temdoc8.cpp file. Do a search on notepad - then replace it with what you want (i.e., c:\pfe\pfe32.exe - or what ever editor you want) ------------ HOW TO VIEW COMMON MACROS Edit the c:\koalarie\std.inp file where the common macros are located