Changeset 1752 for Tutorials/SeqRefine/SequentialTutorial.htm

Timestamp:

Mar 21, 2015 9:55:21 AM (8 years ago)

Author:

vondreele

Message:

add missing figs.

File:

• Tutorials/SeqRefine/SequentialTutorial.htm (modified) (19 diffs)

Tutorials/SeqRefine/SequentialTutorial.htm

@@ -23 +23 @@
   <o:Author>B Toby</o:Author>
   <o:LastAuthor>Von Dreele</o:LastAuthor>
-  <o:Revision>3</o:Revision>
-  <o:TotalTime>395</o:TotalTime>
-  <o:Created>2014-07-22T20:46:00Z</o:Created>
-  <o:LastSaved>2015-03-20T13:46:00Z</o:LastSaved>
+  <o:Revision>2</o:Revision>
+  <o:TotalTime>396</o:TotalTime>
+  <o:Created>2015-03-21T14:51:00Z</o:Created>
+  <o:LastSaved>2015-03-21T14:51:00Z</o:LastSaved>
   <o:Pages>1</o:Pages>
-  <o:Words>3774</o:Words>
-  <o:Characters>21517</o:Characters>
+  <o:Words>3769</o:Words>
+  <o:Characters>21484</o:Characters>
   <o:Company>Argonne National Laboratory</o:Company>
   <o:Lines>179</o:Lines>
   <o:Paragraphs>50</o:Paragraphs>
-  <o:CharactersWithSpaces>25241</o:CharactersWithSpaces>
+  <o:CharactersWithSpaces>25203</o:CharactersWithSpaces>
   <o:Version>15.00</o:Version>
  </o:DocumentProperties>
@@ -40 +40 @@
  </o:OfficeDocumentSettings>
 </xml><![endif]-->
-<link rel=dataStoreItem href="SequentialTutorial_files/item0110.xml"
-target="SequentialTutorial_files/props111.xml">
+<link rel=dataStoreItem href="SequentialTutorial_files/item0111.xml"
+target="SequentialTutorial_files/props112.xml">
 <link rel=themeData href="SequentialTutorial_files/themedata.thmx">
 <link rel=colorSchemeMapping
@@ -1417 +1417 @@
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
 
-<p class=MsoNormal>This example assumes that one is already familiar with use of
-GSAS-II for simple refinements.</p>
+<p class=MsoNormal>This example assumes that one is already familiar with use
+of GSAS-II for simple refinements.</p>
 
 <h1>Step 1: Fit a single temperature. </h1>
@@ -1733 +1733 @@
 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
-entry to “open” the tree item). We also want to refine the phase fraction for
-this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
+entry to “open” the tree item). We also want to refine the phase fraction for this
+phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
 mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
@@ -1842 +1842 @@
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
 mso-hansi-theme-font:major-latin'>4.5</span>.</b> <b style='mso-bidi-font-weight:
-normal'><i style='mso-bidi-font-style:normal'><u>Important</u></i></b>: you
-will have to select the data box (it will turn blue) and then enter the number
-(<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+normal'><i style='mso-bidi-font-style:normal'><u>Important</u></i></b>: you will
+have to select the data box (it will turn blue) and then enter the number (<b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>4.5</span></b>)
 and then click on some other box in the window so that the change registers. </p>
@@ -1934 +1934 @@
 "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
 major-latin'>PWDR OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:
-bold'>entry</span> shows the “Rietveld plot” and zooming in on different regions
-of the pattern provides insight on how the fit could be improved. You can alter
-the view to show the square root of the intensity (use the ‘<b
+bold'>entry</span> shows the “Rietveld plot” and zooming in on different
+regions of the pattern provides insight on how the fit could be improved. You
+can alter the view to show the square root of the intensity (use the ‘<b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>S</span></b>’
@@ -2030 +2030 @@
 <p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
 the peak widths are still not as well fit as desired. Since strain broadening
-seems more significant that sample broadening, we could use an anisotropic strain
-model. Rather than choosing the relatively complex generalized model, we can
-introduce only two terms with the uniaxial model.<span
+seems more significant that sample broadening, we could use an anisotropic
+strain model. Rather than choosing the relatively complex generalized model, we
+can introduce only two terms with the uniaxial model.<span
 style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
 direction works best. Click on the first phase (<b style='mso-bidi-font-weight:
@@ -2082 +2082 @@
 
 <p class=MsoNormal>There is one significant difference between fitting a
-sequence of datasets versus fitting a single data set. Rather than fitting lattice
-constants (for which there will be only one set for each phase in the entire
-refinement), we will use the Hydrostatic/Elastic strain terms (parameters
-&lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters. These items
-describe the change in lattice parameters and appear in the Phase Data tab,
-where there is a set for each histogram assigned to the phase. We will make a
-switch to use this for the current dataset, in preparation for the sequential
-refinement with all datasets. </p>
+sequence of datasets versus fitting a single data set. Rather than fitting
+lattice constants (for which there will be only one set for each phase in the
+entire refinement), we will use the Hydrostatic/Elastic strain terms
+(parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
+These items describe the change in lattice parameters and appear in the Phase
+Data tab, where there is a set for each histogram assigned to the phase. We
+will make a switch to use this for the current dataset, in preparation for the
+sequential refinement with all datasets. </p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -2099 +2099 @@
 (that might eliminate our impurity CuO phase) or make peaks quite a bit broader
 than appropriate, these changes are improbable and could result in a model that
-is less correct than the starting point but still be a local LS minimum. In such
-cases the best-fit model may never be found. Accordingly, we will turn off
+is less correct than the starting point but still be a local LS minimum. In
+such cases the best-fit model may never be found. Accordingly, we will turn off
 refinement of all parameters except those that determine peak positions (the
 Dxx terms) and the overall scale factor. We might include the background terms
@@ -2191 +2191 @@
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
 mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
-CuO &#946;* angle), but we do not expect this to change much and expect the refinement
-to be relatively insensitive to this, due to the small number of CuO peaks that
-are in the pattern.)</p>
+CuO &#946;* angle), but we do not expect this to change much and expect the
+refinement to be relatively insensitive to this, due to the small number of CuO
+peaks that are in the pattern.)</p>
 
 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
@@ -2368 +2368 @@
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b>”
-icon from the list at the bottom of plot, between the “floppy disk” and “question
-mark” icons and then select “<b style='mso-bidi-font-weight:normal'><span
+icon from the list at the bottom of plot, between the “floppy disk” and
+“question mark” icons and then select “<b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
 mso-hansi-theme-font:major-latin'>m: toggle multidata plot</span></b>” from the
@@ -2587 +2587 @@
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
 
-<p class=MsoNormal>At this point we determine which histograms will be used in the
-fit and set that the resulting parameters from the results of each refinement
-will be used for the subsequent refinements.</p>
+<p class=MsoNormal>At this point we determine which histograms will be used in
+the fit and set that the resulting parameters from the results of each
+refinement will be used for the subsequent refinements.</p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -2627 +2627 @@
 
 <p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms
-can be selected (it would be equally valid to skip the first histogram, since
-that has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b>
-</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
-major-latin;mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
+can be selected (it would be equally valid to skip the first histogram, since that
+has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
+style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
+mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b>
@@ -2853 +2853 @@
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential
-Results</span></b> item in the data tree is automatically selected, which displays
-a summary of the refinement results as a large table. </p>
+Results</span></b> item in the data tree is automatically selected, which
+displays a summary of the refinement results as a large table. </p>
 
 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
@@ -2873 +2873 @@
 parameters, such as strain or background or even atomic coordinates (which have
 not yet been fit). The &#916;&#967;<sup>2</sup> value in the third column shows
-the percent improvement in &#967;<sup>2</sup> seen in the last cycle of
-refinement. (If this changes from 4.1 to 4.0, then the value will be
-100*(4.1-4.0)/4.0, or 2.5). Since the convergence criterion in the controls is
-0.0001 (or 0.01%) we can see that only one refinement failed to converge.
-However, these shifts are still quite small, so that there is no reason to
-provide further cycles of refinement without adding new variable parameters. </p>
+the percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
+(If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
+2.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
+can see that only one refinement failed to converge. However, these shifts are
+still quite small, so that there is no reason to provide further cycles of
+refinement without adding new variable parameters. </p>
 
 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
@@ -2931 +2931 @@
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
 mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
-bold'>” key</span> brings up a menu where the x-axis can be selected as
-temperature. If the plot fails to update, click on another column and then
-return to the original column. </p>
+bold'>” key</span> brings up a menu where the x-axis can be selected as temperature.
+If the plot fails to update, click on another column and then return to the
+original column. </p>
 
 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
@@ -3192 +3192 @@
 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b>)
 pertains only to the first histogram. Note that a constraint is ignored if none
-of the variables in it are included in the refinement, so this constraint only
-affects the first histogram, giving rise to the error above. We could set up a
+of the variables in it are included in the refinement, so this constraint only affects
+the first histogram, giving rise to the error above. We could set up a
 constraint for each histogram that has been added, but this would be rather
 tedious to set up. The alternate is to set up a constraint where a wildcard (<span
@@ -3282 +3282 @@
 Three new columns appear at the end of the table for <b style='mso-bidi-font-weight:
 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
-major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated by
-the constraint) and the initial variables, <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
-mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b style='mso-bidi-font-weight:
+major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
+by the constraint) and the initial variables, <b style='mso-bidi-font-weight:
 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
-major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>. Changes to
-the R<sub>wp</sub> values are quite small, even though the value for the minor
-phase changes significantly. This indicates that the refinement is relatively
-insensitive to these values. </p>
+major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>.
+Changes to the R<sub>wp</sub> values are quite small, even though the value for
+the minor phase changes significantly. This indicates that the refinement is
+relatively insensitive to these values. </p>
 
 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
@@ -3366 +3366 @@
 
 <p>This completes the sequential refinement tutorial, although many more things
-could be attempted to further improve the refinement quality. In the <a
-href="ParametricFitting.htm">Parametric Fitting and Pseudo Variables for
-Sequential Fits</a> tutorial, functions of fitted parameters are computed and
-plotted and results are fitted to equations of state.</p>
+could be attempted to further improve the refinement quality. In the <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric
+Fitting and Pseudo Variables for Sequential Fits</span></b> tutorial, functions
+of fitted parameters are computed and plotted and results are fitted to
+equations of state.</p>
 
 </div>