Available Rietveld Software and

Related Resources Workshop Notes

 

(AXAA Schools and Conference - Melbourne Australia - Feb 1999)

(CSIRO/AXAA WA Branch Combined Rietveld Workshop - Mar 1999)

AXAA (Australian X-ray Analytical Association) Webpage

http://www.latrobe.edu.au/www/axaa/

XAA WA Branch Web Page - http://www.wt.com.au/~cockburn/axaa/

(Last Update 6th April 1999)

 

Lachlan M. D. Cranswick]

CCP14 for Single Crystal and Powder Diffraction

CLRC, Daresbury Laboratory X-ray Synchrotron

Daresbury, Warrington, Cheshire, WA4 4AD, UK

E-mail: [email protected]

Web: http://www.ccp14.ac.uk

 

These notes are no substitute for evaluating the following software packages for yourself and serve only as a guide. It should be assumed these notes are immediately out of date and the live web resources check for updates and new software.

 

List (possibly flawed) of available Rietveld software.

 

Possible bias towards programs that can:

give nice easy to achieve screen dumps

have Graphical User Interfaces and are

Fundamental Parameters (FP) based programs.

 

Should match the Rietveld programs that will solve your problem.

 

It does not hurt to use more than one Rietveld program to help cross validate results and make any software bugs more noticeable.

 

Possible hints on using non-Rietveld programs to assist in Rietveld refinement.

 

Commercial Based Programs

Distributed by Vendors with Hardware

General Commercial Rietveld Software

 

Software Available freely from academic sources (possibly under some conditions).

 

 

Non-Rietveld software that can be useful:

Peak profiling

Unit Cell Refinement

Space Group Databases on the Web

 

At present most Rietveld packages assume you know what you are doing and know much of the crystallographic fundamentals. It is unhealthy to treat them as black boxes as inaccurate (but possible nice looking) results can occur.

 

Unless stated, all Rietveld programs can perform Quantitative Analysis to lesser or greater degrees.

 

Most publicly available Rietveld programs not only assume a good working knowledge of crystallography, but also good literacy in computing, editing of text files involving fixed format "punch card" like control files, and in-depth usage of the operating system you are using.

 

Commercial Rietveld packages usually add a friendly interface over a Rietveld "kernel" of some description.

 

Of Historical/Background Interest

 

Hugo Rietveld

 

 

Hugo Rietveld's Original ALGOL Code at:

"Original Hugo M. Rietveld Report - RCN-104 - Reactor Centrum Nederland - April 1969"

http://www.ccp14.ac.uk/ccp/web-mirrors/hugorietveld/riet-report/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/hugorietveld/riet-report/index.html

 

Hugo Rietveld's WebPage at:

http://home.wxs.nl/~rietv025/

http://www.ccp14.ac.uk/ccp/web-mirrors/hugorietveld/~rietv025/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/hugorietveld/~rietv025/index.html

 

This includes links to the two seminal Rietveld Papers authored by Hugo Rietveld.

 

On-line Newsletters

International Union of Crystallography, Commission on Powder Diffraction:

http://www.iucr.org/iucr-top/comm/cpd/Newsletters/

http://www.se.iucr.org/iucr-top/comm/cpd/Newsletters/

http://www.us.iucr.org/iucr-top/comm/cpd/Newsletters/

http://www.za.iucr.org/iucr-top/comm/cpd/Newsletters/

http://www.fr.iucr.org/iucr-top/comm/cpd/Newsletters/

http://www.ch.iucr.org/iucr-top/comm/cpd/Newsletters/

http://www.il.iucr.org/iucr-top/comm/cpd/Newsletters/

 

Much of the software discussed here had articles about it in Newsletter Number 20 - Special Software edition.

 

Rietveld Mailing List

 

Often a good source of opinions and Information.

http://www.unige.ch/crystal/stxnews/riet/welcome.htm

 

Some Commercial/Vendor Rietvelds

 

For A List of Vendors Refer: IUCr - Crystallography World Wide

http://www.iucr.org/cww-top/sup.index.html

http://www.us.iucr.org/cww-top/sup.index.html

http://www.za.iucr.org/cww-top/sup.index.html

http://www.fr.iucr.org/cww-top/sup.index.html

http://www.ch.iucr.org/cww-top/sup.index.html

http://www.se.iucr.org/cww-top/sup.index.html

http://www.fr.iucr.org/cww-top/sup.index.html

 

BGMN (Fundamental Parameters)- via Siefert

http://www.bgmn.de http://www.roentgenseifert.com

 

Cerius2 - Includes Rietveld

http://www.msi.com/solutions/index.html

http://www.msi.com/solutions/products/cerius2/modules/rietveld.html

 

CSD (Crystal Structure Determination Package) - Stoe

http://imr.chem.binghamton.edu/zavalij/CSD.html

http://www.stoe.com/

 

Quasar - Philips

http://www.analytical.philips.com/

 

RIQAS - MDI (Materials Data, Inc.)

http://www.materialsdata.com/

 

Siroquant - Sietronics

http://www.sietronics.com.au/siroqnt/siroqnt.htm

 

TOPAS (Fundamental Parameters) - Bruker (Siemens of Old)

http://www.bruker-axs.com

 

Is Anything Radical Happening with Rietveld?

 

Yes!

 

Fundamental Parameters (FP) Rietvelds

 

Directly convolute the diffractometer constants such as tube type, slit settings, goniometer radius, etc.

High Stability Algorithms

Claimed that no refinement strategy is required

Reduced Number of refinable parameters for fitting the profile.

Gets around the instability of empirical peak profiling (example of old: 3 width, 3 shape, 1-2 asymmetry parameters)

Profile/Geometry Parameters have an obvious physical meaning and can be validated by other techniques (i.e., measuring the physical constants of the diffractometer).

If something is not fitting, or if parameters are refining to a silly values, this implies that there is something you do not know - either with the sample or the diffractometer (i.e., the diffractometer is out of alignment). With empirical fitting, very interesting effects or problems can be hidden away or fudged over. Some people get quite upset about FP for the above as they would prefer problems (mis-aligned diffractometer) is glossed over.

Fundamental Parameters fitting can be used to help align or validate the alignment of a diffractometer directly compared to the old style "mystical" width and shape parameters.

Difference plot can be used with decent reliablility in identifying and "search-matching" on "missing" phases. (must be very careful with trying this with empirical Rietveld software)

 

 

BGMN

Joerg Bergmann

http://www.bgmn.de

http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/bgmn/index.html

Sold Via Siefert:

Large range of functionality

Structure refinement of organics and polymers.

Macro Language

High Stability - "no refinement strategy" based program.

Quantitative Analysis:

Rocks, Metashales, Marbles, weathered granites , Zechstein wall rocks, weathered copper shale, calcareous conretions, silica-rich rocks, sands and sandstones, waste materials, leached uranium ores, dumps from lignite mining, flyash from lignite power stations, hydrated flyashes, some slags, building materials, mortarsm destroying salts, portland cements and high alumina cements, special products, silicon nitrides and silicon mixtures, alumina ceramics and precursors, zirconium oxide ceramics, special sand mixtures, calcium phosphates

 

 

Example Image - 10 Phase Copper Shale

 

BGMN is controlled by an ASCII input file on the publically available version and a GUI (Graphical User Interface) on the commercial Siefert version.

 

Koalariet

(includes XFIT Peak Fitting)

Alan Coelho and Bob Cheary

http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm

 

Koalariet is controlled by an ACSII Input file (file in file out)

*/

' --------------------------------------

' The std.inp file contains standard macros

include "\koalarie\std.inp"

' --------------------------------------

' global_do_errors

global_r_wp 5.502

global_r_exp 2.757

global_iters 20

' --------------------------------------

xdd c:\koalarie\examples\y2o3.xdd c:\koalarie\examples\y2o3.cal

 

xdd_r_wp 5.502

CUKA5

LP_FACTOR(!lpfactor, 17)

xdd_diffractometer_radius 173

xdd_length_of_tube_filament 12

xdd_sample_length 15

xdd_receiving_slit_length 12

xdd_receiving_slit_width @ 0.1991

xdd_primary_soller_angle 5

xdd_secondary_soller_angle @ 4.492

xdd_divergence_fixed_angle 1

 

xdd_bkg @ 19.2803 99.1161 -21.6995 9.7390

ONE_ON_X(one_on_x, 7046.40139) ' a background function

ZERO_ERROR(ze1, 0.01752)

 

STR(I_a_-3) ' Y2O3

CUBIC(lp 10.60392)

site Y x -0.03234 y 0 z 0.25 occ Y+3 1 beq 0.4079 num_posns 24

site Y x 0.25 y 0.25 z 0.25 occ Y+3 1 beq 0.4724 num_posns 8

site O x 0.39101 y 0.15193 z 0.38107 occ O-2 1 beq 0.8148 num_posns 48

scale @ 0.0001555685

CS(cs1, 3142.33512)

MS(ms2, 0.00010)

 

The freely available Koalariet is no longer being developed and the sequel to this is the TOPAS software from Bruker (Siemens of old)

 

TOPAS

Bruker AXS

http://www.bruker-axs.com

 

TOPAS (Fundamental Parameters - sequel to Koalariet/XFIT) - being developed by Bruker (Siemens of Old)

 

Have only heard about much of the functionality - and seen an early development version.

 

GUI and ASCII control file based depending on user preference

 

Large Variety of Functionality

Rigid Bodies

Le Bail Extraction

Mathematical Macro Language with user defined functions

High Stability - "no refinement strategy" based program.

Structure Solution using Simulated Annealing with Energy Minimisation.

 

 

Rietveld Software Publically Available Over the Internet

(FP Rietvelds are described above)

 

Nearly all of the following software has and is being developed for research purposes - primarily structure refinement.

 

Thus functionality can change or be modified quite frequently.

 

The Software might (most likely will) have bugs so it does not hurt to use at least two different programs to help cross-validate .

 

Much of the functionality is not listed as was suffering information overload and changing functionality can make much of this information out of date very quicly.

 

If using one of the following packages, it is best to revisit the site at least once a week and see if any updates have been deposited.

 

LHPM/Rietica for Win95

Brett Hunter

ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/ansto/pub/physics/neutron/rietveld/Rietica_LHPM95/

 

GUI (Graphical user Interface) or DBWS style ASCII file

Low activation energy to start using but must still know crystallographic principles.

Empirical Peak Fitting (U V W, Shape L1 L2 L3)

Can use a variety of XRD data formats

Can import common structure file formats

Has its own structure database

Macro language (Rietbasic)

Heavily Under Development

Le Bail Fitting

(http://www.ccp14.ac.uk/solution/lebail/index.html)

Fourier Maps for Structures

Bond angles-bond lengths with I.D. Brown et. al. bond valence calcs.

 

 

GSAS for DOS and Unix

Bob von Dreele

ftp://mist.lansce.lanl.gov

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/gsas/

 

Menu Based

Tcl/Tk based GUI Being developed by Brian Toby of NIST:

GUI-GSAS - plotting of plots

EXP GUI - new GUI replacement of expedit

http://rrdjazz.nist.gov/~toby/

http://www.ccp14.ac.uk/ccp/web-mirrors/briantoby/~toby/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/briantoby/~toby/index.html

Large Variety of functionality

Single Crystal Refinement

Fourier Maps

Developing Stress/Pole figure analysis

Bond angle-bond lengths, restraints/constraints/rigid bodies

Le Bail fitting but not with recycling of intensities

New Structure refinement of small proteins from Powder Data

Can use Variable Count Time data (Hill and Madsen) using convert program by Mark Bowden of CRI.

 

Large Variety of Software that is GSAS Aware:

http://www.ccp14.ac.uk/mirror/

http://www.unige.ch/crystal/stxnews/riet/faq/progs/r-riet.htm#gsas

 

 

Fullprof for DOS/Windows and Unix

Juan Rodriguez-Carvajal

ftp://charybde.saclay.cea.fr/pub/divers/fullprof.98/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/fullprof.98/

 

DBWS style ASCII control file

Large Variety of Functionality

Fullprof for Win95 includes the Winplotr software by T. Roisnel

Plotting of Data and Rietveld Plots

Peak Profiling,

Manual Defining of Background,

GUI link to Dicvol for Windows indexing

EXP GUI - new GUI replacement of expedit

http://www-llb.cea.fr/winplotr/winplotr.htm

http://www.ccp14.ac.uk/ccp/web-mirrors/plotr/winplotr/winplotr.htm

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/fullprof/pub/divers/plotr/

Single Crystal Refinement

Incommensurate Structure Refinement

Size-Strain peak profiling

Monte Carlo

Bond angle-bond lengths, restraints/constraints/rigid bodies

Le Bail fitting with recycling of intensities

Can use Variable Count Time data (Hill and Madsen)

 

 

RIETQUAN for Windows

Luca Lutterotti

http://www.ing.unitn.it/~luttero/

http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lutterotti/~luttero/index.html

 

GUI (Graphical User Interface)

Mainly concentrating on quantitative analysis/size-strain-stress

Being replace by the Java based Maud software

 

MAUD for Java

Luca Lutterotti

http://www.ing.unitn.it/~luttero/

http://www.ccp14.ac.uk/ccp/web-mirrors/lutterotti/~luttero/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lutterotti/~luttero/index.html

 

GUI (Graphical User Interface)

Structure Refinement, Quantitative Analysis, Size-Strain, Pole Figure Analysis (using spectra - direct pole figures)

Works on whatever system runs Java (Windows, Mac, UNIX)

 

 

 

 

Powder Cell for Windows

Werner Kraus and Gert Nolze

http://www.bam-berlin.de/a_v/v_1/powder/e_cell.html

http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html

 

Used for Structure Viewing and Pattern Calculation.

But can use Structure information for Quant Analysis.

(Profile and Unit-Cell, no structure refinement)

GUI (Graphical User Interface)

 

 

ARITVE

Armel Le Bail

http://fluo.univ-lemans.fr:8001/aritve.html

http://www.cristal.org/aritve.html

http://www.ccp14.ac.uk/ccp/web-mirrors/armel/aritve.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/armel/aritve.html

 

ASCII Control File

Structure Refinement of Glasses

 

 

DEBVIN

Sergio Bruckner

ftp://ftp.cc.uniud.it/DEBVIN/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/debvin/DEBVIN/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/debvin/DEBVIN/

 

Powder-Profile Refinement Using Generalized Coordinates and Geometrical Restraints

Run on DOS

ASCII Control File

Refinement of Polymers

 

XRS-82

Christian Baerlocher

http://kristall.erdw.ethz.ch/software/soft.html

http://www.ccp14.ac.uk/ccp/web-mirrors/ethz/software/soft.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/ethz/software/soft.html

 

ASCII Control File(s)

Well known for refinement of zeolites

 

PREMOS91/REMOS

Akiji Yamamoto

http://www.nirim.go.jp/~yamamoto/

http://www.ccp14.ac.uk/ccp/web-mirrors/remos/~yamamoto/

 

Refinement of incommensurate structures

 

 

RIETAN

Fujio Izumi

http://www.nirim.go.jp/~izumi/

http://www.ccp14.ac.uk/ccp/web-mirrors/rietan/~izumi/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/rietan/~izumi/index.html

 

Structure Refinement

Interpreted ASCII file

Wide Range of Functionality

New beta version of Rietan has MEED Maximum Entropy Software

 

Profil

Jeremy Cocksroft

ftp://img.cryst.bbk.ac.uk/pdpl/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/profil/PDPL/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/profil/PDPL/

 

The Profile/PDPL suite also includes a variety of other software

Dragon - calculation of HKLs

Refcel - unit cell refinment

ASCII Control File

 

SIMREF

Harold Ritter

http://www.uni-tuebingen.de/uni/pki/simref/simref.html

http://www.ccp14.ac.uk/ccp/web-mirrors/pki/uni/pki/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/pki/uni/pki/index.html

 

 

Simultaneous Rietveld Refinement with Multible Powder Datasets

High temperature experiment

Incommensurate structure refinement

Site also has Maximum-Entropy Program MEED

Simpro Software - Pawley Extraction (rival of Le Bail Extraction)

http://www.ccp14.ac.uk/solution/pawley/index.html

 

EXPO

Sirware Group

http://www.ba.cnr.it/IRMEC/SirWare_main.html

http://www.ccp14.ac.uk/ccp/web-mirrors/sirware/IRMEC/SirWare_main.html

 

 

EXPO has a Rietveld Package

The Sirware Group are soon to release and Quantitative Analysis Rietveld Package

Menu and GUI Driven

Initial files normally setup by editing an ASCII control file.

 

SR5/RIET7

Rod Hill, Ian Madsen

ftp://ftp.minerals.csiro.au/pub/xtallography/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/

 

Runs Under DOS/PC

DBWS style ASCII control file

Variable Count Time

DMPLOT Rietveld Plot Viewer can read the plot files:

ftp://iris.unipress.waw.pl/pub/dmplot/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/dmplot/pub/dmplot/

 

Has a Windows interface titled CSRIET.

Is presently in-house but may be released in the future

Fourier Maps

Convenient Rietveld Plots

Automatic Backup of old input files.

 

 

XND

Jean-Francois Berar

http://www-cristallo.polycnrs-gre.fr/xnd/xnd.html

ftp://labs.polycnrs-gre.fr/pub/xnd/

http://www.ccp14.ac.uk/ccp/web-mirrors/xnd/public/xnd/xnd.html

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/xnd/pub/xnd/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/xnd/public/xnd/xnd.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/xnd/pub/xnd/

 

Written from scratch in C

Simultaneous Rietveld Refinement with Multible Powder Datasets

High temperature experiment

Incommensurate structure refinement

Can handle "parasitic emission lines" such as CukB, Tungsten

"Rigid body constraints and restraints on bond lengths"

 

 

DBWS (9807 - release 21.09.98)

(Not in hardcopy of the notes)

Contact: Ray Young

School of Physics

Georgia Institute of Technology

Atlanta, GA 30332-0430, USA

E-mail: [email protected]

 

 

Many other Rietveld are based on earlier versions of DBWS

Fullprof, LHPM, SR5/Riet7 and a variety of others

Calculation of background contributions from Compton scattering and disorder-diffuse scattering

Rietveld plots can include the calculated profiles of each structure component.

DMPLOT Rietveld Plot Viewer can read the plot files:

ftp://iris.unipress.waw.pl/pub/dmplot/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/dmplot/pub/dmplot/

Includes a DB2dI program for converting a Rietveld output into an appropriate D/I format suitable for submission to the ICDD.

 

Some Supporting Software

AXES

Can create various Rietveld input files, peak profiling, search-match

ftp://ftp.physic.ut.ee/pub/pc/axes/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/axes/pub/pc/axes/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/axes/pub/pc/axes/

 

Powder for Windows

Powder Data Analysis, Background Subtraction, Peak Find, Indexing, Data Interconversion

http://www.hongo.ecc.u-tokyo.ac.jp:10080/~tdragoe/soft.html

http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/~tdragoe/soft.html

 

CRI Convert for DOS (new Windows version in Progress)

Powder XRD Data Interconversion

http://www.ceramics.irl.cri.nz/Convert.htm

 

CRYS2RUN for DOS/PC

Indexing suite - ito, treor, dicvol, and Robin Shirley Utilities/Wrapper

http://www.ccp14.ac.uk/tutorial/crys/index.html

 

DMPLOT for DOS

Rietveld Plot Viewer

ftp://iris.unipress.waw.pl/pub/dmplot/

http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/dmplot/pub/dmplot/

 

Dragon/Refcel (part of Profil/PDPL suite)

HKL Calcuation/Unit Cell Refinement

ftp://img.cryst.bbk.ac.uk/pdpl/

http//www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/profil/PDPL/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/ccp14/ftp-mirror/profil/PDPL/

 

EFLECH/INDEX

BGMN style Fundamental Parameters Style Peak Find/Profiling and Indexing

http://www.bgmn.de

http://www.ccp14.ac.uk/ccp/web-mirrors/bgmn/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/bgmn/index.html

 

HKLGEN for Win95, ERACEL for Win95

HKL Calcuation/Unit Cell Refinement

http://fluo.univ-lemans.fr:8001/new.html

http://www.cristal.org/new.html

http://www.ccp14.ac.uk/ccp/web-mirrors/armel/new.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/armel/new.html

 

POWDER CELL for Windows

Structure Manipluation and Powder Pattern Calculation

http://www.bam-berlin.de/a_v/v_1/powder/g_cell.html

http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html

 

PowderX for Windows

Powder Data Inspection, Background Subtraction, Peak Find, Indexing

Contact Cheng Dong at E-mail: [email protected]

http://www.ccp14.ac.uk/tutorial/powderx/index.html

 

RSD-PLOT for DOS

Rietveld Plot Viewer

http://www.nirim.go.jp/~weber/

http://www.ccp14.ac.uk/ccp/web-mirrors/weber/~weber/index.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/weber/~weber/index.html

 

UNIT CELL for Windows and Mac

Unit Cell Refinement

http://www.esc.cam.ac.uk/astaff/holland/

http://www.ccp14.ac.uk/ccp/web-mirrors/crush/astaff/holland/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/crush/astaff/holland/index.html

 

WinFit

Peak Profiling and Data Conversion

http://www.geol.uni-erlangen.de/html/software/soft.html

http://www.ccp14.ac.uk/ccp/web-mirrors/krumm/html/software/soft.html

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/krumm/html/software/soft.html

 

WinGX

Single Crystal Suite and Structure Viewing (Ortep, Struplo, Cameron)

http://www.chem.gla.ac.uk/~louis/software/

http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/software/index.html

 

XFIT (other half of Koalariet)

Peak Profiling/Fundamental Parameters Peak Profiling

http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm

(includes tutorials)

 

XLAT

Unit Cell Refinement

http://www-structure.llnl.gov/

http://www.ccp14.ac.uk/ccp/web-mirrors/llnlrupp/

ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/llnlrupp/index.html

 

XRDA

Peak Find/Peak profiling - includes Energy Dispersive Data

http://www.physics.uottawa.ca/~lpsd/xrda/xrda.htm

http://www.ccp14.ac.uk/ccp/web-mirrors/xrda/~lpsd/xrda/xrda.htm