Results
The sub-menu Results is shown on the left. It allows to display on the screen:
the Output File, containing mixture and phases information and the results printed by the program during each procedure and after each l.s.q. cycle;
- a Short Results file, containing only the final results (agreement indices, weight percentages and final parameter values
- the Correlation Matrix of each l.s.q. cycle in the Rietveld refinement procedure
Reflections Lists, containing information (|F|, intensities, etc) about the reflections of a selected phase
Distances and Angles tables (Dist. and Angles) of a selected phase
The Reflections List sub-menu is shown on the left.
It allows to select 3 types of list:
For each information type the same dialog-box is open (see Fig. 7.1.1)
Fig. 7.1.1
The phases in the mixture are listed on the left part of the window; click on one of them by using the left mouse button to select it; the selected phase will appear on the wright part of the window; the required list can be appended or overwritten to a previous list (if any) by clicking on the suitable options (Append/Overwite)
Click OK to confirm or Cancel to come back to the calling menu.
The |F| list (see Fig. 7.1.2) contains, for each reflection:
the Miller indices hkl
the multiplicity
the "2-theta" value (in degrees)
the "observed" structure factor modulus |Fo| extracted from the experimental pattern (|Fo| corresponding to the alpha1/alpha2 peaks are supplied when the doublet has been used to collect data)
the structure factor modulus |Fc| calculated from the model.
Click on the Save button to save the list into an ascii file with the same name of the corresponding phase and extension .fo.
Fig. 7.1.2
The Intensities list (see Fig. 7.1.3) contains, for each reflection:
the Miller indices hkl
the "d" value (in Angstrom)
the "observed" intensity value (Io) extracted from the experimental pattern according to the Le Bail algorithm (intensities corresponding to the alpha1/alpha2 peaks are supplied when the doublet has been used to collect data)
the intensity value (Ic) calculated from the model, according to Ic = m |Fc|2 Lp (m = multiplicity, |Fc| = structure amplitude, Lp = Lorentz-polarization correction).
Click on the Save button to save the list into an ascii file with the same name of the corresponding phase and extension .int.
Fig. 7.1.3
The Corrections list (see Fig. 7.1.4) contains, for each reflection:
the Miller indices hkl
the angular position (2-th, in degrees)
the Lorentz-polarization correction (Lp)
the preferred orientation correction. Max 3 planes can be supplied; the correction of each plane is displayed [ O(1), O(2) and O(3) ] as well as the total correction O(T) = f1 O(1) + f2 O(2) + f3 O(3).
Click on the Save button to save the list into an ascii file with the same name of the corresponding phase and extension .cor.
Fig. 7.1.4
The Dist. and Angles option allows to visualize a table of bond distances and /or angles for a selected phase. The dialog-box shown in Fig. 7.2.1 is open
Fig. 7.2.1
After selecting the phase on the top of the window, cross the "Distances Table" and/or the "Angles Table" fields and set the corresponding minumum and maximum values to be used for calculations; click OK to display the required tables (see Fig. 7.2.2 and Fig. 7.2.3) on the screen. A legend is printed before each table to explain the way in which it is presented.
Clicking on the Print button the table is appended to the output file.
Fig. 7.2.2
Fig. 7.2.3