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Tutorials and Examples

LHPM-Rietica Rietveld for Win95/NT by Brett Hunter

Basic Promotional Screen shots and demonstration of LHPM-Rietica

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Tutorials page] | [LHPM-Rietica Tutorial Index]

In the following example, we will use one of the example files provided with the distribution, Caf2, which is a dual phase Fluorite/Iron mixture refining against Neutron powder diffraction data.

Note that you can import GSAS, Fullprof and DBWS structure files.

You can browse through the refinement options and information by going through the Menu system or by clicking the relevant ICONs. Refined parameters are obvious by tick mark next to the value.

To refine, select either the "quick start" icon or go via the menu based Rietveld, Refine. Select the corresponding dat/data file that matches up with the input/control file.

Select requested options such as dynamic plotting, and the number of cycles per step then select the Start icon.

Select Step to start the refinement cycles; then when completed, Finish to complete the refinement and generate the output files for analysis, Fourier Map Generation, etc.

Selecting Information, View BV/Summary will provide bond-angle bond-valence information based on I.D. Brown's code. 


************************************************************
 Lattice Parameters for Phase  1
a       5.4663(   1)  b       5.4663(   1)  c       5.4663(   1)
alpha   90.0000(   0)  beta    90.0000(   0)  gamma   90.0000(   0)

 HISTOGRAM     Rp       Rwp       Rexp       GOF    RBRAGG
   1           5.50      6.68      4.09      2.67     1.68

ATOM          x             y           z          Biso          N
CA       .0000(   0)   .0000(   0)   .0000(   0)  .77(  2)   .021(  0)
F        .2500(   0)   .2500(   0)   .2500(   0)  .80(  1)   .042(  0)

ATOM          B11              B22              B33              B12              B13              B23
CA        .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)
F         .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)

 Bond Distances for Phase   1
 Number of atoms in unit cell =    12

     ATOM1    ATOM2     DISTANCE   ERROR
     CA    -  F          2.3670   .0000
     F     -  F          2.7332   .0000

     ATOM1    ATOM2     BONDVALENCE    COORD
     CA    -  F          1.94            8

************************************************************
 Lattice Parameters for Phase  2
a       3.5936(   1)  b       3.5936(   1)  c       3.5936(   1)
alpha   90.0000(   0)  beta    90.0000(   0)  gamma   90.0000(   0)

 HISTOGRAM     Rp       Rwp       Rexp       GOF    RBRAGG
   1           5.50      6.68      4.09      2.67     5.05

ATOM          x             y           z          Biso          N
FE       .0000(   0)   .0000(   0)   .0000(   0)  .60(  0)   .021(  0)

ATOM          B11              B22              B33              B12              B13              B23
FE        .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)      .0000(   0)

 Bond Distances for Phase   2
 Number of atoms in unit cell =     4

     ATOM1    ATOM2     DISTANCE   ERROR
     FE    -  FE         2.5411   .0000

     ATOM1    ATOM2     BONDVALENCE    COORD
     CA    -  F          1.94            8
Select Information, Plot fourier to generate a fourier map based on the previous refinement run. Any of the phases can be selected, for x, y or z slices; and Fobs, Fcalc, Fdif, Patterson Obs, Patterson Calc, Patterson Dif.

You can double the cell by using the menu options Chart, Double to get a better indication of the repeat unit and/or add Grid lines and/or select Animate to automatically go through the slices.

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