Collaborative Computational Project Number 14
(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

Tutorials

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Tutorials and Examples

Winplotr Graphics and Fullprof Rietveld (and Single Crystal) Software

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Tutorials page]
[Installing Fullprof with WinPlotr | Overview/Documentation | Basic Demonstrations | Some Template Files]

The Fullprof Rietveld program by Juan Rodriguez-Carvajal and WinPlotr graphical interface system provide a number of functions; Rietveld, Monte Carlo, Single Crystal Refinement, Magnetic Structure Refinement, Incommensurate Structure Refinement, X-ray data Rietveld Plot visualisation, Peak Find, Peak Profiling, GUI WinDicvol indexing, etc, etc.

Obtaining and installing Fullprof / WinPlotr / G Fourier

Overview/Documentation of Fullprof and WinPlotr

Warning: Fullprof and WinPlotr are both under heavy development and modification. Thus you should check for updates often. (Once/twice per week(?) may be prudent) The documentation here serves as an overview and was updated on 2nd June 2001. You should refer to the documentation that comes with the distribution of Fullprof/WinPlotr you are using.

Basic Demonstrations of Winplotr and Fullprof and extra information

Some Template Files for Fullprof

  • Philips (lab Bragg-Brentano) Plate Geometry template files for Structure Refinement

  • Philips (lab Bragg-Brentano) Flat Plate Geometry template files for Le Bail Extraction/Profile Matching

  • INEL PSD Flat Plate Geometry template files for Structure Refinement

  • INEL PSD Flat Plate Geometry template files for Le Bail Extraction/Profile Matching

  • 2Phase system, one structure known, the other setup for Le Bail Extraction/Profile Matching and structure solution.

  • A variety of template files is also provided with the distribution 
     4:The number and nature of files can change with different releases.

   At present the files are:

 PCR code           Purpose                                       Data File
 ---------------------------------------------------------------------------
 ce1   : refinement of a CeO2 standard                            : ceo2.dat
 ce2   :           "                                              :    "
 rutana: Conventional X-ray diffraction pattern: Rutile+Anatase   : rutana.dat
 tbbaco:               "                       : Tb2BaCoO5        : tbbaco.dat
 tbba  :               "                       : Profile Matching :    "
 pbsox : Crystal structure refinement of PbSO4 with X-rays        : pbsox.dat
 pbso  : Profile matching to obtain an overlapped intensity file  :    "
 pbsom : Search for Pb by Montecarlo using previous output        : pbsom.int
 pb    : Profile matching test of PbSO4 neutron data              : pbso4.dat
 pbso4 : Crystal structure refinement of PbSO4                    :    "
 pbso4a:            "               (anisotropic b's)             :    "
 c60   : compares C60 x-tal data to form-factor SPHS sin(Qr)/Qr   : c60.int
 c60a  : compares C60 x-tal data to fixed form-factor sin(Qr)/Qr  :    "
 dy    : Four different ways of refining the crystal              : dy.dat
 dya   : and magnetic structure of DyMn6Ge6                       :    "
 dyb   :                                                          :    "
 dyc   :                                                          :    "
 hobb  : Refinement with integrated intensities (Nuc+mag)         : hobb.int
 hob   : Montecarlo search for mag. moments in Ho2BaNiO5          :     "
 hobk1 : Three different ways of refining the crystal             : hobk.dat
 hobk2 : and magnetic structure of Ho2BaNiO5                      :    "
 hobk3 :                                                          :    "
 hocu  : Refinement of the magnetic structure of Ho2Cu2O5         : hocu.dat
 la    : Two ways for strain refinement in La2NiO4                : la.dat
 lab   : with low resolution neutron powder data.                 :    "
 monte : Montecarlo test with single crystal data                 : monte.int
 hmt   : Rigid body-TLS refinement of published single X-tal data : hmt.int
 urea  : Test Rigid body with satellites (simulated data)         : urea.dat
 pyr   : Test Rigid body with general TLS refinement (sim. data)  : pyr.dat
 ycbacu: YBaCuO with Ca. Data from D1A                            : ycbacu.dat
 cecual: TOF data from POLARIS at ISIS                            : cecual
 cecoal:            "                                             : cecoal
 arg_si: Corrected TOF data of Si from SEPD at Argonne            : arg_si

[Tutorials page]
If you have any queries or comments, please feel free to contact the CCP14