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Tutorials and Examples

Peak Fitting using Xfit-Koalariet (Coelho and Cheary) for Win95/NT

Getting XFIT for Win95

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Tutorials page] | [XFIT Tutorial Index]

[The reference to use for XFIT or FOURYA in any resulting publications is: Cheary, R. W. & Coelho, A. A. (1996). Programs XFIT and FOURYA, deposited in CCP14 Powder Diffraction Library, Engineering and Physical Sciences Research Council, Daresbury Laboratory, Warrington, England. (http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm)]

Original Home Site at CSIRO: ftp://ftp.minerals.csiro.au/pub/xtallography/koalariet/

XFIT with config files modified so 150 files can be handled and peaks can be used to model background. Previous versions that had config files changes to optimise for peak fitting broke the Rietveld part of the program. Version 7 of the install should work properly. Temporary site at Daresbury Synchrotron, England:

Latest version (1st May 1998) menu config file reset to handle *.dat files again as a default.

Via the web at:

(Click here for the related Fourya for Windows "Line Profile Fourier Analysis" program)

To Install the zip version, use your favorite unzipping program and make sure to create subdirectories/folders. The main executable should be in c:\koalarie.

To Install the self extracting exe version (which will install into a c:\koalarie directory), type:

k-inst8  c:\    -d
Readme File for the program follows:
      Wednesday 24th September 1997 - Melbourne, Australia.

Koalariet for Win95/NT
By Alan Coehlo.
Email: alan.coelho@ibm.net

Other contact/help-elf:
Lachlan Cranswick
E-mail: lachlan@melbpc.org.au

This program is normally available via anonymous ftp to:


(CCP14 Daresbury version has modified config files)

If you use this program, you are requested to cite the
references in the XFIT.DOC file in any publications.


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.
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.


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).

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 

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 

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.



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 has to be in the C-Drive of the PC.



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 will install in the c:\koalarie directory)


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:


To subscribe to the mailing list send an email to:


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.



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
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.

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