source: Tutorials/RMCProfile-IV/RMCProfile-IV.htm

Last change on this file was 5033, checked in by vondreele, 4 months ago

fix for 6.7.9

  • Property svn:mime-type set to text/html
File size: 162.6 KB
Line 
1<html xmlns:v="urn:schemas-microsoft-com:vml"
2xmlns:o="urn:schemas-microsoft-com:office:office"
3xmlns:w="urn:schemas-microsoft-com:office:word"
4xmlns:m="http://schemas.microsoft.com/office/2004/12/omml"
5xmlns="http://www.w3.org/TR/REC-html40">
6
7<head>
8<meta http-equiv=Content-Type content="text/html; charset=windows-1252">
9<meta name=ProgId content=Word.Document>
10<meta name=Generator content="Microsoft Word 15">
11<meta name=Originator content="Microsoft Word 15">
12<link rel=File-List href="RMCProfile-IV_files/filelist.xml">
13<link rel=Edit-Time-Data href="RMCProfile-IV_files/editdata.mso">
14<!--[if !mso]>
15<style>
16v\:* {behavior:url(#default#VML);}
17o\:* {behavior:url(#default#VML);}
18w\:* {behavior:url(#default#VML);}
19.shape {behavior:url(#default#VML);}
20</style>
21<![endif]--><!--[if gte mso 9]><xml>
22 <o:DocumentProperties>
23  <o:Author>vondreele</o:Author>
24  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
25  <o:Revision>7</o:Revision>
26  <o:TotalTime>4600</o:TotalTime>
27  <o:Created>2020-03-10T11:22:00Z</o:Created>
28  <o:LastSaved>2021-09-22T22:36:00Z</o:LastSaved>
29  <o:Pages>1</o:Pages>
30  <o:Words>4336</o:Words>
31  <o:Characters>24718</o:Characters>
32  <o:Lines>205</o:Lines>
33  <o:Paragraphs>57</o:Paragraphs>
34  <o:CharactersWithSpaces>28997</o:CharactersWithSpaces>
35  <o:Version>16.00</o:Version>
36 </o:DocumentProperties>
37</xml><![endif]-->
38<link rel=themeData href="RMCProfile-IV_files/themedata.thmx">
39<link rel=colorSchemeMapping href="RMCProfile-IV_files/colorschememapping.xml">
40<!--[if gte mso 9]><xml>
41 <w:WordDocument>
42  <w:Zoom>95</w:Zoom>
43  <w:SpellingState>Clean</w:SpellingState>
44  <w:GrammarState>Clean</w:GrammarState>
45  <w:TrackMoves>false</w:TrackMoves>
46  <w:TrackFormatting/>
47  <w:ValidateAgainstSchemas/>
48  <w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid>
49  <w:IgnoreMixedContent>false</w:IgnoreMixedContent>
50  <w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText>
51  <w:DoNotPromoteQF/>
52  <w:LidThemeOther>EN-US</w:LidThemeOther>
53  <w:LidThemeAsian>X-NONE</w:LidThemeAsian>
54  <w:LidThemeComplexScript>X-NONE</w:LidThemeComplexScript>
55  <w:Compatibility>
56   <w:BreakWrappedTables/>
57   <w:SplitPgBreakAndParaMark/>
58  </w:Compatibility>
59  <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel>
60  <m:mathPr>
61   <m:mathFont m:val="Cambria Math"/>
62   <m:brkBin m:val="before"/>
63   <m:brkBinSub m:val="&#45;-"/>
64   <m:smallFrac m:val="off"/>
65   <m:dispDef/>
66   <m:lMargin m:val="0"/>
67   <m:rMargin m:val="0"/>
68   <m:defJc m:val="centerGroup"/>
69   <m:wrapIndent m:val="1440"/>
70   <m:intLim m:val="subSup"/>
71   <m:naryLim m:val="undOvr"/>
72  </m:mathPr></w:WordDocument>
73</xml><![endif]--><!--[if gte mso 9]><xml>
74 <w:LatentStyles DefLockedState="false" DefUnhideWhenUsed="false"
75  DefSemiHidden="false" DefQFormat="false" DefPriority="99"
76  LatentStyleCount="376">
77  <w:LsdException Locked="false" Priority="0" QFormat="true" Name="Normal"/>
78  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 1"/>
79  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 2"/>
80  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 3"/>
81  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 4"/>
82  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 5"/>
83  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
84   UnhideWhenUsed="true" QFormat="true" Name="heading 6"/>
85  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
86   UnhideWhenUsed="true" QFormat="true" Name="heading 7"/>
87  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
88   UnhideWhenUsed="true" QFormat="true" Name="heading 8"/>
89  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
90   UnhideWhenUsed="true" QFormat="true" Name="heading 9"/>
91  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
92   Name="index 1"/>
93  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
94   Name="index 2"/>
95  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
96   Name="index 3"/>
97  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
98   Name="index 4"/>
99  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
100   Name="index 5"/>
101  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
102   Name="index 6"/>
103  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
104   Name="index 7"/>
105  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
106   Name="index 8"/>
107  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
108   Name="index 9"/>
109  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
110   UnhideWhenUsed="true" Name="toc 1"/>
111  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
112   UnhideWhenUsed="true" Name="toc 2"/>
113  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
114   UnhideWhenUsed="true" Name="toc 3"/>
115  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
116   UnhideWhenUsed="true" Name="toc 4"/>
117  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
118   UnhideWhenUsed="true" Name="toc 5"/>
119  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
120   UnhideWhenUsed="true" Name="toc 6"/>
121  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
122   UnhideWhenUsed="true" Name="toc 7"/>
123  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
124   UnhideWhenUsed="true" Name="toc 8"/>
125  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
126   UnhideWhenUsed="true" Name="toc 9"/>
127  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
128   Name="Normal Indent"/>
129  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
130   Name="footnote text"/>
131  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
132   Name="annotation text"/>
133  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
134   Name="header"/>
135  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
136   Name="footer"/>
137  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
138   Name="index heading"/>
139  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
140   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
141  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
142   Name="table of figures"/>
143  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
144   Name="envelope address"/>
145  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
146   Name="envelope return"/>
147  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
148   Name="footnote reference"/>
149  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
150   Name="annotation reference"/>
151  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
152   Name="line number"/>
153  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
154   Name="page number"/>
155  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
156   Name="endnote reference"/>
157  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
158   Name="endnote text"/>
159  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
160   Name="table of authorities"/>
161  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
162   Name="macro"/>
163  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
164   Name="toa heading"/>
165  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
166   Name="List"/>
167  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
168   Name="List Bullet"/>
169  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
170   Name="List Number"/>
171  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
172   Name="List 2"/>
173  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
174   Name="List 3"/>
175  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
176   Name="List 4"/>
177  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
178   Name="List 5"/>
179  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
180   Name="List Bullet 2"/>
181  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
182   Name="List Bullet 3"/>
183  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
184   Name="List Bullet 4"/>
185  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
186   Name="List Bullet 5"/>
187  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
188   Name="List Number 2"/>
189  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
190   Name="List Number 3"/>
191  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
192   Name="List Number 4"/>
193  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
194   Name="List Number 5"/>
195  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
196  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
197   Name="Closing"/>
198  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
199   Name="Signature"/>
200  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
201   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
202  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
203   Name="Body Text"/>
204  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
205   Name="Body Text Indent"/>
206  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
207   Name="List Continue"/>
208  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
209   Name="List Continue 2"/>
210  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
211   Name="List Continue 3"/>
212  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
213   Name="List Continue 4"/>
214  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
215   Name="List Continue 5"/>
216  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
217   Name="Message Header"/>
218  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
219  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
220   Name="Salutation"/>
221  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
222   Name="Date"/>
223  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
224   Name="Body Text First Indent"/>
225  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
226   Name="Body Text First Indent 2"/>
227  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
228   Name="Note Heading"/>
229  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
230   Name="Body Text 2"/>
231  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
232   Name="Body Text 3"/>
233  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
234   Name="Body Text Indent 2"/>
235  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
236   Name="Body Text Indent 3"/>
237  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
238   Name="Block Text"/>
239  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
240   Name="Hyperlink"/>
241  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
242   Name="FollowedHyperlink"/>
243  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
244  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
245  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
246   Name="Document Map"/>
247  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
248   Name="Plain Text"/>
249  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
250   Name="E-mail Signature"/>
251  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
252   Name="HTML Top of Form"/>
253  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
254   Name="HTML Bottom of Form"/>
255  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
256   Name="Normal (Web)"/>
257  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
258   Name="HTML Acronym"/>
259  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
260   Name="HTML Address"/>
261  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
262   Name="HTML Cite"/>
263  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
264   Name="HTML Code"/>
265  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
266   Name="HTML Definition"/>
267  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
268   Name="HTML Keyboard"/>
269  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
270   Name="HTML Preformatted"/>
271  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
272   Name="HTML Sample"/>
273  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
274   Name="HTML Typewriter"/>
275  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
276   Name="HTML Variable"/>
277  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
278   Name="annotation subject"/>
279  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
280   Name="No List"/>
281  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
282   Name="Outline List 1"/>
283  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
284   Name="Outline List 2"/>
285  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
286   Name="Outline List 3"/>
287  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
288   Name="Table Simple 1"/>
289  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
290   Name="Table Simple 2"/>
291  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
292   Name="Table Simple 3"/>
293  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
294   Name="Table Classic 1"/>
295  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
296   Name="Table Classic 2"/>
297  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
298   Name="Table Classic 3"/>
299  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
300   Name="Table Classic 4"/>
301  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
302   Name="Table Colorful 1"/>
303  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
304   Name="Table Colorful 2"/>
305  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
306   Name="Table Colorful 3"/>
307  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
308   Name="Table Columns 1"/>
309  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
310   Name="Table Columns 2"/>
311  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
312   Name="Table Columns 3"/>
313  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
314   Name="Table Columns 4"/>
315  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
316   Name="Table Columns 5"/>
317  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
318   Name="Table Grid 1"/>
319  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
320   Name="Table Grid 2"/>
321  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
322   Name="Table Grid 3"/>
323  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
324   Name="Table Grid 4"/>
325  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
326   Name="Table Grid 5"/>
327  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
328   Name="Table Grid 6"/>
329  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
330   Name="Table Grid 7"/>
331  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
332   Name="Table Grid 8"/>
333  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
334   Name="Table List 1"/>
335  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
336   Name="Table List 2"/>
337  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
338   Name="Table List 3"/>
339  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
340   Name="Table List 4"/>
341  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
342   Name="Table List 5"/>
343  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
344   Name="Table List 6"/>
345  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
346   Name="Table List 7"/>
347  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
348   Name="Table List 8"/>
349  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
350   Name="Table 3D effects 1"/>
351  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
352   Name="Table 3D effects 2"/>
353  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
354   Name="Table 3D effects 3"/>
355  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
356   Name="Table Contemporary"/>
357  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
358   Name="Table Elegant"/>
359  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
360   Name="Table Professional"/>
361  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
362   Name="Table Subtle 2"/>
363  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
364   Name="Table Web 1"/>
365  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
366   Name="Balloon Text"/>
367  <w:LsdException Locked="false" Priority="39" Name="Table Grid"/>
368  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
369   Name="Table Theme"/>
370  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
371  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
372  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
373  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
374  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
375  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
376  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
377  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
378  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
379  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
380  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
381  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
382  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
383  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
384  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
385  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
386  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
387  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
388  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
389  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
390  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
391  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
392  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
393  <w:LsdException Locked="false" Priority="34" QFormat="true"
394   Name="List Paragraph"/>
395  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
396  <w:LsdException Locked="false" Priority="30" QFormat="true"
397   Name="Intense Quote"/>
398  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
399  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
400  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
401  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
402  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
403  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
404  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
405  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
406  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
407  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
408  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
409  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
410  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
411  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
412  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
413  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
414  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
415  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
416  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
417  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
418  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
419  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
420  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
421  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
422  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
423  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
424  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
425  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
426  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
427  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
428  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
429  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
430  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
431  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
432  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
433  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
434  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
435  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
436  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
437  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
438  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
439  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
440  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
441  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
442  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
443  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
444  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
445  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
446  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
447  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
448  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
449  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
450  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
451  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
452  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
453  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
454  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
455  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
456  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
457  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
458  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
459  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
460  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
461  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
462  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
463  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
464  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
465  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
466  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
467  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
468  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
469  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
470  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
471  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
472  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
473  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
474  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
475  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
476  <w:LsdException Locked="false" Priority="19" QFormat="true"
477   Name="Subtle Emphasis"/>
478  <w:LsdException Locked="false" Priority="21" QFormat="true"
479   Name="Intense Emphasis"/>
480  <w:LsdException Locked="false" Priority="31" QFormat="true"
481   Name="Subtle Reference"/>
482  <w:LsdException Locked="false" Priority="32" QFormat="true"
483   Name="Intense Reference"/>
484  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
485  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
486   UnhideWhenUsed="true" Name="Bibliography"/>
487  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
488   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
489  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
490  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
491  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
492  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
493  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
494  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
495  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
496  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
497  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
498  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
499  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
500  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
501  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
502  <w:LsdException Locked="false" Priority="46"
503   Name="Grid Table 1 Light Accent 1"/>
504  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
505  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
506  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
507  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
508  <w:LsdException Locked="false" Priority="51"
509   Name="Grid Table 6 Colorful Accent 1"/>
510  <w:LsdException Locked="false" Priority="52"
511   Name="Grid Table 7 Colorful Accent 1"/>
512  <w:LsdException Locked="false" Priority="46"
513   Name="Grid Table 1 Light Accent 2"/>
514  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
515  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
516  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
517  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
518  <w:LsdException Locked="false" Priority="51"
519   Name="Grid Table 6 Colorful Accent 2"/>
520  <w:LsdException Locked="false" Priority="52"
521   Name="Grid Table 7 Colorful Accent 2"/>
522  <w:LsdException Locked="false" Priority="46"
523   Name="Grid Table 1 Light Accent 3"/>
524  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
525  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
526  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
527  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
528  <w:LsdException Locked="false" Priority="51"
529   Name="Grid Table 6 Colorful Accent 3"/>
530  <w:LsdException Locked="false" Priority="52"
531   Name="Grid Table 7 Colorful Accent 3"/>
532  <w:LsdException Locked="false" Priority="46"
533   Name="Grid Table 1 Light Accent 4"/>
534  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
535  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
536  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
537  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
538  <w:LsdException Locked="false" Priority="51"
539   Name="Grid Table 6 Colorful Accent 4"/>
540  <w:LsdException Locked="false" Priority="52"
541   Name="Grid Table 7 Colorful Accent 4"/>
542  <w:LsdException Locked="false" Priority="46"
543   Name="Grid Table 1 Light Accent 5"/>
544  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
545  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
546  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
547  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
548  <w:LsdException Locked="false" Priority="51"
549   Name="Grid Table 6 Colorful Accent 5"/>
550  <w:LsdException Locked="false" Priority="52"
551   Name="Grid Table 7 Colorful Accent 5"/>
552  <w:LsdException Locked="false" Priority="46"
553   Name="Grid Table 1 Light Accent 6"/>
554  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
555  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
556  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
557  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
558  <w:LsdException Locked="false" Priority="51"
559   Name="Grid Table 6 Colorful Accent 6"/>
560  <w:LsdException Locked="false" Priority="52"
561   Name="Grid Table 7 Colorful Accent 6"/>
562  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
563  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
564  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
565  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
566  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
567  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
568  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
569  <w:LsdException Locked="false" Priority="46"
570   Name="List Table 1 Light Accent 1"/>
571  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
572  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
573  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
574  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
575  <w:LsdException Locked="false" Priority="51"
576   Name="List Table 6 Colorful Accent 1"/>
577  <w:LsdException Locked="false" Priority="52"
578   Name="List Table 7 Colorful Accent 1"/>
579  <w:LsdException Locked="false" Priority="46"
580   Name="List Table 1 Light Accent 2"/>
581  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
582  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
583  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
584  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
585  <w:LsdException Locked="false" Priority="51"
586   Name="List Table 6 Colorful Accent 2"/>
587  <w:LsdException Locked="false" Priority="52"
588   Name="List Table 7 Colorful Accent 2"/>
589  <w:LsdException Locked="false" Priority="46"
590   Name="List Table 1 Light Accent 3"/>
591  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
592  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
593  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
594  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
595  <w:LsdException Locked="false" Priority="51"
596   Name="List Table 6 Colorful Accent 3"/>
597  <w:LsdException Locked="false" Priority="52"
598   Name="List Table 7 Colorful Accent 3"/>
599  <w:LsdException Locked="false" Priority="46"
600   Name="List Table 1 Light Accent 4"/>
601  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
602  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
603  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
604  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
605  <w:LsdException Locked="false" Priority="51"
606   Name="List Table 6 Colorful Accent 4"/>
607  <w:LsdException Locked="false" Priority="52"
608   Name="List Table 7 Colorful Accent 4"/>
609  <w:LsdException Locked="false" Priority="46"
610   Name="List Table 1 Light Accent 5"/>
611  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
612  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
613  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
614  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
615  <w:LsdException Locked="false" Priority="51"
616   Name="List Table 6 Colorful Accent 5"/>
617  <w:LsdException Locked="false" Priority="52"
618   Name="List Table 7 Colorful Accent 5"/>
619  <w:LsdException Locked="false" Priority="46"
620   Name="List Table 1 Light Accent 6"/>
621  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
622  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
623  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
624  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
625  <w:LsdException Locked="false" Priority="51"
626   Name="List Table 6 Colorful Accent 6"/>
627  <w:LsdException Locked="false" Priority="52"
628   Name="List Table 7 Colorful Accent 6"/>
629  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
630   Name="Mention"/>
631  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
632   Name="Smart Hyperlink"/>
633  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
634   Name="Hashtag"/>
635  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
636   Name="Unresolved Mention"/>
637  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
638   Name="Smart Link"/>
639 </w:LatentStyles>
640</xml><![endif]-->
641<style>
642<!--
643 /* Font Definitions */
644 @font-face
645        {font-family:"Cambria Math";
646        panose-1:2 4 5 3 5 4 6 3 2 4;
647        mso-font-charset:0;
648        mso-generic-font-family:roman;
649        mso-font-pitch:variable;
650        mso-font-signature:-536869121 1107305727 33554432 0 415 0;}
651@font-face
652        {font-family:Calibri;
653        panose-1:2 15 5 2 2 2 4 3 2 4;
654        mso-font-charset:0;
655        mso-generic-font-family:swiss;
656        mso-font-pitch:variable;
657        mso-font-signature:-469750017 -1073732485 9 0 511 0;}
658@font-face
659        {font-family:Tahoma;
660        panose-1:2 11 6 4 3 5 4 4 2 4;
661        mso-font-charset:0;
662        mso-generic-font-family:swiss;
663        mso-font-pitch:variable;
664        mso-font-signature:-520081665 -1073717157 41 0 66047 0;}
665@font-face
666        {font-family:Cambria;
667        panose-1:2 4 5 3 5 4 6 3 2 4;
668        mso-font-charset:0;
669        mso-generic-font-family:roman;
670        mso-font-pitch:variable;
671        mso-font-signature:-536869121 1107305727 33554432 0 415 0;}
672 /* Style Definitions */
673 p.MsoNormal, li.MsoNormal, div.MsoNormal
674        {mso-style-unhide:no;
675        mso-style-qformat:yes;
676        mso-style-parent:"";
677        margin:0in;
678        mso-pagination:widow-orphan;
679        font-size:12.0pt;
680        font-family:"Times New Roman",serif;
681        mso-fareast-font-family:"Times New Roman";
682        mso-fareast-theme-font:minor-fareast;}
683h1
684        {mso-style-priority:9;
685        mso-style-unhide:no;
686        mso-style-qformat:yes;
687        mso-style-link:"Heading 1 Char";
688        mso-margin-top-alt:auto;
689        margin-right:0in;
690        mso-margin-bottom-alt:auto;
691        margin-left:0in;
692        mso-pagination:widow-orphan;
693        mso-outline-level:1;
694        font-size:24.0pt;
695        font-family:"Times New Roman",serif;
696        mso-fareast-font-family:"Times New Roman";
697        mso-fareast-theme-font:minor-fareast;
698        font-weight:bold;}
699h2
700        {mso-style-priority:9;
701        mso-style-unhide:no;
702        mso-style-qformat:yes;
703        mso-style-link:"Heading 2 Char";
704        mso-margin-top-alt:auto;
705        margin-right:0in;
706        mso-margin-bottom-alt:auto;
707        margin-left:0in;
708        mso-pagination:widow-orphan;
709        mso-outline-level:2;
710        font-size:18.0pt;
711        font-family:"Times New Roman",serif;
712        mso-fareast-font-family:"Times New Roman";
713        mso-fareast-theme-font:minor-fareast;
714        font-weight:bold;}
715h3
716        {mso-style-priority:9;
717        mso-style-unhide:no;
718        mso-style-qformat:yes;
719        mso-style-link:"Heading 3 Char";
720        mso-margin-top-alt:auto;
721        margin-right:0in;
722        mso-margin-bottom-alt:auto;
723        margin-left:0in;
724        mso-pagination:widow-orphan;
725        mso-outline-level:3;
726        font-size:13.5pt;
727        font-family:"Times New Roman",serif;
728        mso-fareast-font-family:"Times New Roman";
729        mso-fareast-theme-font:minor-fareast;
730        font-weight:bold;}
731h4
732        {mso-style-priority:9;
733        mso-style-unhide:no;
734        mso-style-qformat:yes;
735        mso-style-link:"Heading 4 Char";
736        margin-top:10.0pt;
737        margin-right:0in;
738        margin-bottom:0in;
739        margin-left:0in;
740        mso-pagination:widow-orphan;
741        page-break-after:avoid;
742        mso-outline-level:4;
743        font-size:13.0pt;
744        font-family:"Cambria",serif;
745        mso-fareast-font-family:"Times New Roman";
746        mso-fareast-theme-font:minor-fareast;
747        mso-bidi-font-family:"Times New Roman";
748        color:#4F81BD;
749        font-weight:bold;
750        font-style:italic;}
751h5
752        {mso-style-priority:9;
753        mso-style-unhide:no;
754        mso-style-qformat:yes;
755        mso-style-link:"Heading 5 Char";
756        mso-margin-top-alt:auto;
757        margin-right:0in;
758        mso-margin-bottom-alt:auto;
759        margin-left:0in;
760        mso-pagination:widow-orphan;
761        mso-outline-level:5;
762        font-size:12.0pt;
763        font-family:"Times New Roman",serif;
764        mso-fareast-font-family:"Times New Roman";
765        mso-fareast-theme-font:minor-fareast;
766        color:#4F4FFF;
767        font-weight:bold;}
768p.MsoHeader, li.MsoHeader, div.MsoHeader
769        {mso-style-noshow:yes;
770        mso-style-priority:99;
771        mso-style-link:"Header Char";
772        margin:0in;
773        mso-pagination:widow-orphan;
774        font-size:12.0pt;
775        font-family:"Times New Roman",serif;
776        mso-fareast-font-family:"Times New Roman";
777        mso-fareast-theme-font:minor-fareast;}
778p.MsoFooter, li.MsoFooter, div.MsoFooter
779        {mso-style-noshow:yes;
780        mso-style-priority:99;
781        mso-style-link:"Footer Char";
782        margin:0in;
783        mso-pagination:widow-orphan;
784        font-size:12.0pt;
785        font-family:"Times New Roman",serif;
786        mso-fareast-font-family:"Times New Roman";
787        mso-fareast-theme-font:minor-fareast;}
788p.MsoSubtitle, li.MsoSubtitle, div.MsoSubtitle
789        {mso-style-noshow:yes;
790        mso-style-priority:11;
791        mso-style-unhide:no;
792        mso-style-qformat:yes;
793        mso-style-link:"Subtitle Char";
794        mso-style-next:Normal;
795        margin-top:0in;
796        margin-right:0in;
797        margin-bottom:8.0pt;
798        margin-left:0in;
799        mso-pagination:widow-orphan;
800        font-size:11.0pt;
801        font-family:"Calibri",sans-serif;
802        mso-ascii-font-family:Calibri;
803        mso-ascii-theme-font:minor-latin;
804        mso-fareast-font-family:"Times New Roman";
805        mso-fareast-theme-font:minor-fareast;
806        mso-hansi-font-family:Calibri;
807        mso-hansi-theme-font:minor-latin;
808        mso-bidi-font-family:"Times New Roman";
809        mso-bidi-theme-font:minor-bidi;
810        color:#5A5A5A;
811        mso-themecolor:text1;
812        mso-themetint:165;
813        letter-spacing:.75pt;}
814a:link, span.MsoHyperlink
815        {mso-style-noshow:yes;
816        mso-style-priority:99;
817        color:blue;
818        text-decoration:underline;
819        text-underline:single;}
820a:visited, span.MsoHyperlinkFollowed
821        {mso-style-noshow:yes;
822        mso-style-priority:99;
823        color:purple;
824        text-decoration:underline;
825        text-underline:single;}
826p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
827        {mso-style-noshow:yes;
828        mso-style-priority:99;
829        mso-style-link:"Document Map Char";
830        margin:0in;
831        mso-pagination:widow-orphan;
832        font-size:8.0pt;
833        font-family:"Tahoma",sans-serif;
834        mso-fareast-font-family:"Times New Roman";
835        mso-fareast-theme-font:minor-fareast;}
836p
837        {mso-style-noshow:yes;
838        mso-style-priority:99;
839        mso-margin-top-alt:auto;
840        margin-right:0in;
841        mso-margin-bottom-alt:auto;
842        margin-left:0in;
843        mso-pagination:widow-orphan;
844        font-size:12.0pt;
845        font-family:"Times New Roman",serif;
846        mso-fareast-font-family:"Times New Roman";
847        mso-fareast-theme-font:minor-fareast;}
848pre
849        {mso-style-noshow:yes;
850        mso-style-priority:99;
851        mso-style-link:"HTML Preformatted Char";
852        margin:0in;
853        mso-pagination:widow-orphan;
854        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
855        font-size:10.0pt;
856        font-family:"Courier New";
857        mso-fareast-font-family:"Times New Roman";
858        mso-fareast-theme-font:minor-fareast;}
859p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
860        {mso-style-noshow:yes;
861        mso-style-priority:99;
862        mso-style-link:"Balloon Text Char";
863        margin:0in;
864        mso-pagination:widow-orphan;
865        font-size:8.0pt;
866        font-family:"Tahoma",sans-serif;
867        mso-fareast-font-family:"Times New Roman";
868        mso-fareast-theme-font:minor-fareast;}
869span.MsoPlaceholderText
870        {mso-style-noshow:yes;
871        mso-style-priority:99;
872        mso-style-unhide:no;
873        color:gray;}
874p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
875        {mso-style-noshow:yes;
876        mso-style-priority:1;
877        mso-style-unhide:no;
878        mso-style-qformat:yes;
879        margin:0in;
880        mso-pagination:widow-orphan;
881        font-size:12.0pt;
882        font-family:"Times New Roman",serif;
883        mso-fareast-font-family:"Times New Roman";
884        mso-fareast-theme-font:minor-fareast;}
885p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
886        {mso-style-noshow:yes;
887        mso-style-priority:34;
888        mso-style-unhide:no;
889        mso-style-qformat:yes;
890        margin-top:0in;
891        margin-right:0in;
892        margin-bottom:0in;
893        margin-left:.5in;
894        mso-pagination:widow-orphan;
895        font-size:12.0pt;
896        font-family:"Times New Roman",serif;
897        mso-fareast-font-family:"Times New Roman";
898        mso-fareast-theme-font:minor-fareast;}
899span.MsoSubtleReference
900        {mso-style-priority:31;
901        mso-style-unhide:no;
902        mso-style-qformat:yes;
903        font-variant:small-caps;
904        color:#5A5A5A;
905        mso-themecolor:text1;
906        mso-themetint:165;}
907span.MsoIntenseReference
908        {mso-style-priority:32;
909        mso-style-unhide:no;
910        mso-style-qformat:yes;
911        font-variant:small-caps;
912        color:#C0504D;
913        letter-spacing:.25pt;
914        font-weight:bold;
915        text-decoration:underline;
916        text-underline:single;}
917span.Heading1Char
918        {mso-style-name:"Heading 1 Char";
919        mso-style-priority:9;
920        mso-style-unhide:no;
921        mso-style-locked:yes;
922        mso-style-link:"Heading 1";
923        font-family:"Times New Roman",serif;
924        mso-ascii-font-family:"Times New Roman";
925        mso-hansi-font-family:"Times New Roman";
926        mso-bidi-font-family:"Times New Roman";
927        font-weight:bold;}
928span.Heading2Char
929        {mso-style-name:"Heading 2 Char";
930        mso-style-noshow:yes;
931        mso-style-priority:9;
932        mso-style-unhide:no;
933        mso-style-locked:yes;
934        mso-style-link:"Heading 2";
935        font-family:"Times New Roman",serif;
936        mso-ascii-font-family:"Times New Roman";
937        mso-hansi-font-family:"Times New Roman";
938        mso-bidi-font-family:"Times New Roman";
939        font-weight:bold;}
940span.Heading3Char
941        {mso-style-name:"Heading 3 Char";
942        mso-style-priority:9;
943        mso-style-unhide:no;
944        mso-style-locked:yes;
945        mso-style-link:"Heading 3";
946        font-family:"Times New Roman",serif;
947        mso-ascii-font-family:"Times New Roman";
948        mso-hansi-font-family:"Times New Roman";
949        mso-bidi-font-family:"Times New Roman";
950        font-weight:bold;}
951span.Heading4Char
952        {mso-style-name:"Heading 4 Char";
953        mso-style-noshow:yes;
954        mso-style-priority:9;
955        mso-style-unhide:no;
956        mso-style-locked:yes;
957        mso-style-link:"Heading 4";
958        font-family:"Cambria",serif;
959        mso-ascii-font-family:Cambria;
960        mso-hansi-font-family:Cambria;
961        color:#4F81BD;
962        font-weight:bold;
963        font-style:italic;}
964span.Heading5Char
965        {mso-style-name:"Heading 5 Char";
966        mso-style-noshow:yes;
967        mso-style-priority:9;
968        mso-style-unhide:no;
969        mso-style-locked:yes;
970        mso-style-link:"Heading 5";
971        font-family:"Times New Roman",serif;
972        mso-ascii-font-family:"Times New Roman";
973        mso-hansi-font-family:"Times New Roman";
974        mso-bidi-font-family:"Times New Roman";
975        color:#4F4FFF;
976        font-weight:bold;}
977span.HTMLPreformattedChar
978        {mso-style-name:"HTML Preformatted Char";
979        mso-style-noshow:yes;
980        mso-style-priority:99;
981        mso-style-unhide:no;
982        mso-style-locked:yes;
983        mso-style-link:"HTML Preformatted";
984        font-family:"Courier New";
985        mso-ascii-font-family:"Courier New";
986        mso-hansi-font-family:"Courier New";
987        mso-bidi-font-family:"Courier New";}
988p.msonormal0, li.msonormal0, div.msonormal0
989        {mso-style-name:msonormal;
990        mso-style-noshow:yes;
991        mso-style-priority:99;
992        mso-style-unhide:no;
993        mso-margin-top-alt:auto;
994        margin-right:0in;
995        mso-margin-bottom-alt:auto;
996        margin-left:0in;
997        mso-pagination:widow-orphan;
998        font-size:12.0pt;
999        font-family:"Times New Roman",serif;
1000        mso-fareast-font-family:"Times New Roman";
1001        mso-fareast-theme-font:minor-fareast;}
1002span.HeaderChar
1003        {mso-style-name:"Header Char";
1004        mso-style-noshow:yes;
1005        mso-style-priority:99;
1006        mso-style-unhide:no;
1007        mso-style-locked:yes;
1008        mso-style-link:Header;
1009        font-family:"Times New Roman",serif;
1010        mso-ascii-font-family:"Times New Roman";
1011        mso-hansi-font-family:"Times New Roman";
1012        mso-bidi-font-family:"Times New Roman";}
1013span.FooterChar
1014        {mso-style-name:"Footer Char";
1015        mso-style-noshow:yes;
1016        mso-style-priority:99;
1017        mso-style-unhide:no;
1018        mso-style-locked:yes;
1019        mso-style-link:Footer;
1020        font-family:"Times New Roman",serif;
1021        mso-ascii-font-family:"Times New Roman";
1022        mso-hansi-font-family:"Times New Roman";
1023        mso-bidi-font-family:"Times New Roman";}
1024span.SubtitleChar
1025        {mso-style-name:"Subtitle Char";
1026        mso-style-priority:11;
1027        mso-style-unhide:no;
1028        mso-style-locked:yes;
1029        mso-style-link:Subtitle;
1030        mso-ansi-font-size:11.0pt;
1031        mso-bidi-font-size:11.0pt;
1032        font-family:"Calibri",sans-serif;
1033        mso-ascii-font-family:Calibri;
1034        mso-ascii-theme-font:minor-latin;
1035        mso-fareast-font-family:"Times New Roman";
1036        mso-fareast-theme-font:minor-fareast;
1037        mso-hansi-font-family:Calibri;
1038        mso-hansi-theme-font:minor-latin;
1039        mso-bidi-font-family:"Times New Roman";
1040        mso-bidi-theme-font:minor-bidi;
1041        color:#5A5A5A;
1042        mso-themecolor:text1;
1043        mso-themetint:165;
1044        letter-spacing:.75pt;}
1045span.DocumentMapChar
1046        {mso-style-name:"Document Map Char";
1047        mso-style-noshow:yes;
1048        mso-style-priority:99;
1049        mso-style-unhide:no;
1050        mso-style-locked:yes;
1051        mso-style-link:"Document Map";
1052        font-family:"Tahoma",sans-serif;
1053        mso-ascii-font-family:Tahoma;
1054        mso-hansi-font-family:Tahoma;
1055        mso-bidi-font-family:Tahoma;}
1056span.BalloonTextChar
1057        {mso-style-name:"Balloon Text Char";
1058        mso-style-noshow:yes;
1059        mso-style-priority:99;
1060        mso-style-unhide:no;
1061        mso-style-locked:yes;
1062        mso-style-link:"Balloon Text";
1063        font-family:"Tahoma",sans-serif;
1064        mso-ascii-font-family:Tahoma;
1065        mso-hansi-font-family:Tahoma;
1066        mso-bidi-font-family:Tahoma;}
1067p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
1068        {mso-style-name:msolistparagraphcxspfirst;
1069        mso-style-noshow:yes;
1070        mso-style-priority:99;
1071        mso-style-unhide:no;
1072        margin-top:0in;
1073        margin-right:0in;
1074        margin-bottom:0in;
1075        margin-left:.5in;
1076        mso-pagination:widow-orphan;
1077        font-size:12.0pt;
1078        font-family:"Times New Roman",serif;
1079        mso-fareast-font-family:"Times New Roman";
1080        mso-fareast-theme-font:minor-fareast;}
1081p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
1082        {mso-style-name:msolistparagraphcxspmiddle;
1083        mso-style-noshow:yes;
1084        mso-style-priority:99;
1085        mso-style-unhide:no;
1086        margin-top:0in;
1087        margin-right:0in;
1088        margin-bottom:0in;
1089        margin-left:.5in;
1090        mso-pagination:widow-orphan;
1091        font-size:12.0pt;
1092        font-family:"Times New Roman",serif;
1093        mso-fareast-font-family:"Times New Roman";
1094        mso-fareast-theme-font:minor-fareast;}
1095p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
1096        {mso-style-name:msolistparagraphcxsplast;
1097        mso-style-noshow:yes;
1098        mso-style-priority:99;
1099        mso-style-unhide:no;
1100        margin-top:0in;
1101        margin-right:0in;
1102        margin-bottom:0in;
1103        margin-left:.5in;
1104        mso-pagination:widow-orphan;
1105        font-size:12.0pt;
1106        font-family:"Times New Roman",serif;
1107        mso-fareast-font-family:"Times New Roman";
1108        mso-fareast-theme-font:minor-fareast;}
1109span.GSAS-IItextChar
1110        {mso-style-name:"GSAS-II text Char";
1111        mso-style-unhide:no;
1112        mso-style-locked:yes;
1113        mso-style-link:"GSAS-II text";
1114        font-family:"Times New Roman",serif;
1115        mso-ascii-font-family:"Times New Roman";
1116        mso-hansi-font-family:"Times New Roman";
1117        mso-bidi-font-family:"Times New Roman";
1118        font-weight:bold;}
1119p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
1120        {mso-style-name:"GSAS-II text";
1121        mso-style-noshow:yes;
1122        mso-style-priority:99;
1123        mso-style-unhide:no;
1124        mso-style-link:"GSAS-II text Char";
1125        margin:0in;
1126        mso-pagination:widow-orphan;
1127        font-size:12.0pt;
1128        font-family:"Calibri",sans-serif;
1129        mso-fareast-font-family:"Times New Roman";
1130        mso-fareast-theme-font:minor-fareast;
1131        font-weight:bold;}
1132p.msochpdefault, li.msochpdefault, div.msochpdefault
1133        {mso-style-name:msochpdefault;
1134        mso-style-noshow:yes;
1135        mso-style-priority:99;
1136        mso-style-unhide:no;
1137        mso-margin-top-alt:auto;
1138        margin-right:0in;
1139        mso-margin-bottom-alt:auto;
1140        margin-left:0in;
1141        mso-pagination:widow-orphan;
1142        font-size:10.0pt;
1143        font-family:"Calibri",sans-serif;
1144        mso-fareast-font-family:"Times New Roman";
1145        mso-fareast-theme-font:minor-fareast;}
1146span.SpellE
1147        {mso-style-name:"";
1148        mso-spl-e:yes;}
1149span.GramE
1150        {mso-style-name:"";
1151        mso-gram-e:yes;}
1152.MsoChpDefault
1153        {mso-style-type:export-only;
1154        mso-default-props:yes;
1155        font-size:10.0pt;
1156        mso-ansi-font-size:10.0pt;
1157        mso-bidi-font-size:10.0pt;
1158        font-family:"Calibri",sans-serif;
1159        mso-ascii-font-family:Calibri;
1160        mso-hansi-font-family:Calibri;
1161        mso-bidi-font-family:Calibri;}
1162@page WordSection1
1163        {size:8.5in 11.0in;
1164        margin:1.0in 1.0in 1.0in 1.0in;
1165        mso-header-margin:.5in;
1166        mso-footer-margin:.5in;
1167        mso-paper-source:0;}
1168div.WordSection1
1169        {page:WordSection1;}
1170-->
1171</style>
1172<!--[if gte mso 10]>
1173<style>
1174 /* Style Definitions */
1175 table.MsoNormalTable
1176        {mso-style-name:"Table Normal";
1177        mso-tstyle-rowband-size:0;
1178        mso-tstyle-colband-size:0;
1179        mso-style-noshow:yes;
1180        mso-style-priority:99;
1181        mso-style-parent:"";
1182        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1183        mso-para-margin:0in;
1184        mso-pagination:widow-orphan;
1185        font-size:10.0pt;
1186        font-family:"Calibri",sans-serif;}
1187</style>
1188<![endif]--><!--[if gte mso 9]><xml>
1189 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1190</xml><![endif]--><!--[if gte mso 9]><xml>
1191 <o:shapelayout v:ext="edit">
1192  <o:idmap v:ext="edit" data="1"/>
1193 </o:shapelayout></xml><![endif]-->
1194</head>
1195
1196<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in;word-wrap:
1197break-word'>
1198
1199<div class=WordSection1>
1200
1201<h1><span style='mso-fareast-font-family:"Times New Roman"'>RMCProfile – IV<o:p></o:p></span></h1>
1202
1203<p class=MsoNormal><BL><span style='font-family:Symbol;mso-ascii-font-family:
1204"Times New Roman";mso-fareast-font-family:"Times New Roman"'>·</span><span
1205style='mso-fareast-font-family:"Times New Roman"'><span
1206style='mso-spacerun:yes'>  </span>Exercise files are found <a href="data/"
1207target="_blank">here</a> <o:p></o:p></span></p>
1208
1209</BL>
1210
1211<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction<o:p></o:p></span></h2>
1212
1213<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>In this
1214tutorial, we will show how to use GSAS-II in conjunction with RMCProfile
1215(“RMCProfile: Reverse Monte Carlo for polycrystalline materials”, M.G. Tucker,
1216D.A. Keen, M.T. Dove, A.L. Goodwin and Q. Hui, (2007) Jour. Phys.: Cond.
1217Matter, <b style='mso-bidi-font-weight:normal'>19</b>, 335218. <span
1218class=SpellE>doi</span>: <a
1219href="https://doi.org/10.1088/0953-8984/19/33/335218">https://doi.org/10.1088/0953-8984/19/33/335218</a>)
1220to do a fit with x-ray powder diffraction data and pair distribution functions
1221(PDF) created from it with a “big box” disordered model. This exercise is very
1222similar to RMCProfile-III except that no neutron data is used and instead a set
1223of bond and angle potentials are used to augment the fitting.<o:p></o:p></span></p>
1224
1225<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
1226
1227<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Before
1228getting started you must obtain the most recent Version 6 of the RMCProfile
1229executable (at this writing this is RMCProfile V6.7.9 although V6.7.6 will also
1230work, but not any earlier version). Obtain this from <a
1231href="http://www.rmcprofile.org">www.rmcprofile.org</a> by following the
1232prompts from Downloads. This version is available for Windows, Mac OSX and
1233Linux. The download will be a zip file; save it somewhere convenient. Pull from
1234it only the </span><span class=SpellE><span class=SubtitleChar><span
1235style='font-size:11.0pt'>RMCProfile_package</span></span></span><span
1236class=SubtitleChar><span style='font-size:11.0pt'>/exe/rmcprofile.exe</span></span><span
1237style='mso-fareast-font-family:"Times New Roman"'> and the two files in </span><span
1238class=SpellE><span style='font-family:"Courier New";mso-fareast-font-family:
1239"Times New Roman"'>RMCProfile_package</span></span><span style='font-family:
1240"Courier New";mso-fareast-font-family:"Times New Roman"'>/exe/<span
1241class=SpellE>cuda_lib</span></span><span style='mso-fareast-font-family:"Times New Roman"'>
1242(if present) and place them in the GSASII main directory or in a new
1243subdirectory (e.g. </span><span class=SubtitleChar><span style='font-size:11.0pt'>GSASII/RMCProfile</span></span><span
1244style='mso-fareast-font-family:"Times New Roman"'>); <span
1245style='mso-spacerun:yes'> </span>no other files are needed although you may
1246wish to also retrieve the contents of the tutorial subdirectory. It contains </span><span
1247class=SubtitleChar><span style='font-size:11.0pt'>rmcprofilemanual.pdf</span></span><span
1248style='mso-fareast-font-family:"Times New Roman"'> and </span><span
1249class=SubtitleChar><span style='font-size:11.0pt'>rmcprofile_tutorial.pdf</span></span><span
1250style='mso-fareast-font-family:"Times New Roman"'> which may be of interest
1251since the GSAS-II/RMCProfile tutorials are based on the latter.<o:p></o:p></span></p>
1252
1253<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
1254
1255<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
1256process for using RMCProfile begins with a normal Rietveld refinement of the
1257average structure. For the kind of disordered materials of interest here, this
1258may give bond lengths that are frequently too short for the atoms involved and
1259sometimes extreme apparent thermal motion for some of the atoms. These effects
1260arise because the average structure places these atoms too close to one
1261another; a more localized view would show coordinated atom displacements or
1262reorientation of groups of atoms to avoid the close contacts. RMCProfile is
1263then used to characterize these local displacements by fitting to the
1264diffraction data and its Fourier transform as a PDF.<o:p></o:p></span></p>
1265
1266<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
1267
1268<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
1269material used in this tutorial is the same as described in the RMCProfile-III
1270tutorial, gallium phosphate (GaPO<sub>4</sub>). GaPO<sub>4</sub> is a
1271piezoelectric crystal of corner sharing GaO<sub>4</sub> and PO<sub>4</sub>
1272tetrahedra arranged as in a doubled c-axis &#945;-quartz structure.<span
1273style='mso-spacerun:yes'>  </span>The average structure determined by Rietveld
1274refinement results in Ga-O and P-O bond lengths that are shorter than implied
1275by the corresponding peak positions in either an x-ray or neutron PDF. The
1276X-ray data used here was obtained at room temperature on beam line I15 at the
1277Diamond light source. The objective here is to use RMCProfile to model the
1278structural distortions that yield the X-ray PDF derived bond lengths and is
1279augmented by potential energy restraints on Ga-O and P-O bond lengths and
1280O-Ga-O and O-P-O bond angles. The result obtained here can be compared to that
1281from the combined x-ray/neutron fitting described in the RMCProfile-III
1282tutorial.<o:p></o:p></span></p>
1283
1284<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
1285
1286<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1287
1288<h2>Rietveld Refinement of Gallium phosphate (<span style='mso-fareast-font-family:
1289"Times New Roman"'>GaPO<sub>4</sub></span>):</h2>
1290
1291<h3>Step 1: Read in the data file</h3>
1292
1293<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1. </span>Use
1294the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1295mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1296minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1297to read the data file into the current GSAS-II project. This read option is set
1298to read any of the powder data formats defined for GSAS (angles in <span
1299class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1300the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1301style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1302mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1303format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1304style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1305mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1306format (angles in degrees) used by <span class=SpellE>topas</span>, etc.<span
1307style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1308type to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1309style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1310mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1311format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1312style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1313mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1314format (angles in degrees) to see them. Because you used <span
1315style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>the </span><b
1316style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1317mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1318minor-latin;mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1319style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1320menu entry to open this page and downloaded the exercise files (recommended),
1321then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1322"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1323Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-IV/data/...</span></b><span
1324style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1325entry will bring you to the location where the files have been downloaded. (It
1326is also possible to download them manually from <a
1327href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data/</a>.
1328In this case you will need to navigate to the download location manually.)<o:p></o:p></span></p>
1329
1330<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1331minor-latin'>For this tutorial you should see the data file in the file
1332browser, but if extensions on data files are not the expected ones, you may
1333need to change the file type to </span><b style='mso-bidi-font-weight:normal'><span
1334style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1335mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1336minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1337style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1338find the desired file.<o:p></o:p></span></p>
1339
1340<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1341minor-latin'>2. Select the </span><b style='mso-bidi-font-weight:normal'><span
1342style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1343mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1344minor-latin;mso-bidi-theme-font:minor-latin'>105870-pe-GaPO4_ed.gsas</span></b><span
1345style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> </span><span
1346style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1347mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>data</span>
1348file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1349style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1350mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1351There will be a dialog box asking <b style='mso-bidi-font-weight:normal'><span
1352style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1353mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is this the
1354file you <span class=GramE>want?</span></span></b> Press <b style='mso-bidi-font-weight:
1355normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1356minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
1357button to proceed. <span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1358
1359<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
1360will be a apparently empty file selection dialog for the instrument parameter
1361file; switch the file type to </span><b style='mso-bidi-font-weight:normal'><span
1362style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1363mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1364mso-bidi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file (<span
1365class=GramE>*.<span class=SpellE>prm</span></span>)</span></b><span
1366style='mso-fareast-font-family:"Times New Roman"'>. Then one file (</span><b
1367style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1368mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1369mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>inst_i15_pdf_april14.prm</span></b><span
1370style='mso-fareast-font-family:"Times New Roman"'>) is shown. Select it; the
1371pattern will be read in and displayed <o:p></o:p></span></p>
1372
1373<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1374mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
1375 o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f"
1376 stroked="f">
1377 <v:stroke joinstyle="miter"/>
1378 <v:formulas>
1379  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1380  <v:f eqn="sum @0 1 0"/>
1381  <v:f eqn="sum 0 0 @1"/>
1382  <v:f eqn="prod @2 1 2"/>
1383  <v:f eqn="prod @3 21600 pixelWidth"/>
1384  <v:f eqn="prod @3 21600 pixelHeight"/>
1385  <v:f eqn="sum @0 0 1"/>
1386  <v:f eqn="prod @6 1 2"/>
1387  <v:f eqn="prod @7 21600 pixelWidth"/>
1388  <v:f eqn="sum @8 21600 0"/>
1389  <v:f eqn="prod @7 21600 pixelHeight"/>
1390  <v:f eqn="sum @10 21600 0"/>
1391 </v:formulas>
1392 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1393 <o:lock v:ext="edit" aspectratio="t"/>
1394</v:shapetype><v:shape id="Picture_x0020_45" o:spid="_x0000_i1073" type="#_x0000_t75"
1395 style='width:355.5pt;height:242.25pt;visibility:visible;mso-wrap-style:square'>
1396 <v:imagedata src="RMCProfile-IV_files/image001.png" o:title=""/>
1397</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=323
1398src="RMCProfile-IV_files/image043.gif" v:shapes="Picture_x0020_45"><![endif]></span><span
1399style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1400
1401<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 2. Set limits<o:p></o:p></span></h3>
1402
1403<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Since
1404we want to avoid the abrupt jump and (as it turns out) low angle contaminating
1405peaks, we want to set the lower limit to just below the first large visible
1406Bragg peak and the upper limit needs to be set to include just the range with
1407Bragg intensities (&gt;0.4Å); go the </span><b style='mso-bidi-font-weight:
1408normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1409minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1410minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b><span
1411style='mso-fareast-font-family:"Times New Roman"'> entry in the GSAS-II data
1412tree.<o:p></o:p></span></p>
1413
1414<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1415mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1072"
1416 type="#_x0000_t75" style='width:289.5pt;height:116.25pt;visibility:visible;
1417 mso-wrap-style:square'>
1418 <v:imagedata src="RMCProfile-IV_files/image003.png" o:title=""/>
1419</v:shape><![endif]--><![if !vml]><img border=0 width=386 height=155
1420src="RMCProfile-IV_files/image045.gif" v:shapes="Picture_x0020_46"><![endif]></span><span
1421style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1422
1423<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Change
1424the 1<sup>st</sup> entry to </span><b style='mso-bidi-font-weight:normal'><span
1425style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1426mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1427mso-bidi-theme-font:minor-latin'>2 </span></b><span style='mso-fareast-font-family:
1428"Times New Roman"'>and the second to</span><b style='mso-bidi-font-weight:normal'><span
1429style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1430mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1431mso-bidi-theme-font:minor-latin'> 25</span></b><span style='mso-fareast-font-family:
1432"Times New Roman"'>; the plot will change by moving the green and red dashed
1433lines.<o:p></o:p></span></p>
1434
1435<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1436mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1071"
1437 type="#_x0000_t75" style='width:5in;height:243.75pt;visibility:visible;
1438 mso-wrap-style:square'>
1439 <v:imagedata src="RMCProfile-IV_files/image005.png" o:title=""/>
1440</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=325
1441src="RMCProfile-IV_files/image073.gif" v:shapes="Picture_x0020_47"><![endif]></span><span
1442style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1443
1444<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 3. Import GaPO<sub>4
1445</sub>phase<o:p></o:p></span></h3>
1446
1447<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
1448average structure of GaPO<sub>4</sub> is that of a doubled c-axis
1449&#945;-quartz. Space group P3<sub>1</sub>21, a=4.90063 c=11.04809 with 4 atom
1450positions. We can import it from an old <span class=SpellE>gsas</span>
1451experiment file. </span>Use the <b style='mso-bidi-font-weight:normal'><span
1452style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1453mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Phase/from
1454GSAS .EXP file</span></b> menu item to read the phase information for <span
1455style='mso-fareast-font-family:"Times New Roman"'>GaPO<sub>4 </sub></span>into
1456the current GSAS-II project. Other submenu items will read phase information in
1457other formats.<span style='mso-spacerun:yes'>  </span>Because you used <span
1458style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>the </span><b
1459style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1460mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1461minor-latin;mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1462style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1463menu entry to open this page and downloaded the exercise files (recommended),
1464then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1465"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1466Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-IV/data/...</span></b><span
1467style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> entry
1468will bring you to the location where the files have been downloaded. (It is
1469also possible to download them manually from <a
1470href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data/</a>.
1471In this case you will need to navigate to the download location manually.)
1472Select the </span><b style='mso-bidi-font-weight:normal'><span
1473style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1474mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1475minor-latin;mso-bidi-theme-font:minor-latin'>GAPO4_XRAY_BAK.EXP</span></b><span
1476style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1477file (only one there) </span>There will be a dialog box asking <b
1478style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1479mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1480minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1481normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1482minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
1483button to proceed. You will get the opportunity to change the phase name next
1484(it is very long, I changed it to GaPO4-X; this will be used as the file root
1485for many of the files produced by RMCProfile. NB: because of restrictions in
1486RMCProfile it is important that the phase name not have any spaces); press <b
1487style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1488mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1489minor-latin'>OK</span></b> to continue. Next is the histogram selection window;
1490this connects the phase to the data so it can be used in subsequent
1491calculations.</p>
1492
1493<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1494mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1070"
1495 type="#_x0000_t75" style='width:3in;height:173.25pt;visibility:visible;
1496 mso-wrap-style:square'>
1497 <v:imagedata src="RMCProfile-IV_files/image007.png" o:title=""/>
1498</v:shape><![endif]--><![if !vml]><img border=0 width=288 height=231
1499src="RMCProfile-IV_files/image074.gif" v:shapes="Picture_x0020_48"><![endif]></span><span
1500style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1501
1502<p class=MsoNormal>Select the histogram (or press <b style='mso-bidi-font-weight:
1503normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1504minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set
1505All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
1506style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1507mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1508The General tab for the phase is shown next</p>
1509
1510<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1511mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1069"
1512 type="#_x0000_t75" style='width:359.25pt;height:192pt;visibility:visible;
1513 mso-wrap-style:square'>
1514 <v:imagedata src="RMCProfile-IV_files/image009.png" o:title=""/>
1515</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=256
1516src="RMCProfile-IV_files/image076.gif" v:shapes="Picture_x0020_5"><![endif]></span><span
1517style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1518
1519<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 4. Check atom
1520positions<o:p></o:p></span></h3>
1521
1522<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>It
1523is usually wise particularly for trigonal/hexagonal structures, to check the
1524atom positions to be sure atoms are properly placed on special positions. Select
1525the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1526"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1527"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b><span
1528style='mso-fareast-font-family:"Times New Roman"'> tab<o:p></o:p></span></p>
1529
1530<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1531mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1068" type="#_x0000_t75"
1532 style='width:359.25pt;height:103.5pt;visibility:visible;mso-wrap-style:square'>
1533 <v:imagedata src="RMCProfile-IV_files/image011.png" o:title=""/>
1534</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=138
1535src="RMCProfile-IV_files/image078.gif" v:shapes="_x0000_i1068"><![endif]></span><span
1536style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1537
1538<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>In
1539this case the z-position for both Ga and P are not sufficiently precise for use
1540in <span class=SpellE>RMCProfie</span>. The Ga atom is at z=</span><b
1541style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1542mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1543mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1/3</span></b><span
1544style='mso-fareast-font-family:"Times New Roman"'> and the P atom is at z=</span><b
1545style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1546mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1547mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5/6</span></b><span
1548style='mso-fareast-font-family:"Times New Roman"'>. Enter the fractions into
1549the respective positions in the table; GSAS-II will do the math to the full
1550double precision available in python. You should get<o:p></o:p></span></p>
1551
1552<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1553mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50" o:spid="_x0000_i1067"
1554 type="#_x0000_t75" style='width:5in;height:104.25pt;visibility:visible;
1555 mso-wrap-style:square'>
1556 <v:imagedata src="RMCProfile-IV_files/image013.png" o:title=""/>
1557</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=139
1558src="RMCProfile-IV_files/image079.gif" v:shapes="Picture_x0020_50"><![endif]></span><span
1559style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1560
1561<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>If
1562this isn’t done then some of the input to RMCProfile will not be correctly
1563prepared.<o:p></o:p></span></p>
1564
1565<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 5. Set the
1566background<o:p></o:p></span></h3>
1567
1568<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Although
1569there is not much diffuse scattering, the default background will be
1570insufficient for reasonable fitting. Select the </span><b style='mso-bidi-font-weight:
1571normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1572minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1573minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b><span
1574style='mso-fareast-font-family:"Times New Roman"'> item from the GSAS-II data
1575tree<o:p></o:p></span></p>
1576
1577<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1578mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" o:spid="_x0000_i1066"
1579 type="#_x0000_t75" style='width:361.5pt;height:189pt;visibility:visible;
1580 mso-wrap-style:square'>
1581 <v:imagedata src="RMCProfile-IV_files/image015.png" o:title=""/>
1582</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=252
1583src="RMCProfile-IV_files/image080.gif" v:shapes="Picture_x0020_6"><![endif]></span><span
1584style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1585
1586<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Be
1587sure that “</span><b style='mso-bidi-font-weight:normal'><span
1588style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1589mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1590mso-bidi-theme-font:minor-latin'>chebyschev-1</span></b><span style='mso-fareast-font-family:
1591"Times New Roman"'>” is used for the background function; RMCProfile only
1592recognizes that form to compute the background for the diffraction pattern.
1593Select </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1594"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1595"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6</span></b><span
1596style='mso-fareast-font-family:"Times New Roman"'> for the number of terms.<o:p></o:p></span></p>
1597
1598<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 6. Rietveld
1599refinement<o:p></o:p></span></h3>
1600
1601<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We
1602are now ready for the first Rietveld refinement; select </span><b
1603style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1604mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1605mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b><span
1606style='mso-fareast-font-family:"Times New Roman"'> from the main GSAS-II menu.
1607Before it starts a file selection dialog will appear; select a file name (no
1608extension). I chose “</span><b style='mso-bidi-font-weight:normal'><span
1609style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1610mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1611mso-bidi-theme-font:minor-latin'>GaPO4</span></b><span style='mso-fareast-font-family:
1612"Times New Roman"'>”; do not use the phase name for this purpose because
1613RMCProfile will use that as the root for the many files it creates. Also, you
1614should create a new directory for this exercise while in this dialog box; it
1615will be rapidly filled up with RMCProfile files which can lead to considerable
1616confusion if mixed in with other files. For Windows, after navigating to a
1617suitable location, a new directory can be made by a right mouse click and
1618selecting “</span><b style='mso-bidi-font-weight:normal'><span
1619style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1620mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1621mso-bidi-theme-font:minor-latin'>New/Folder</span></b><span style='mso-fareast-font-family:
1622"Times New Roman"'>” from the popup menu. It will appear with the name “New
1623Folder”; change the name and select it (it will be empty). Other operating
1624systems will have similar methods. Finally press </span><b style='mso-bidi-font-weight:
1625normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1626minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1627minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b><span
1628style='mso-fareast-font-family:"Times New Roman"'> to save the GSAS-II project
1629(GaPO4.gpx) and start the refinement. It will quickly converge to give a
1630reasonable <span class=SpellE>Rwp</span> (~9.8%) <o:p></o:p></span></p>
1631
1632<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1633mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1065"
1634 type="#_x0000_t75" style='width:5in;height:244.5pt;visibility:visible;
1635 mso-wrap-style:square'>
1636 <v:imagedata src="RMCProfile-IV_files/image017.png" o:title=""/>
1637</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=326
1638src="RMCProfile-IV_files/image082.gif" v:shapes="Picture_x0020_9"><![endif]></span><span
1639style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1640
1641<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>I
1642pressed the ‘s’ key so that sqrt(intensity) shows on the y-axis; makes things a
1643bit easier to see. It is evident that the lattice parameter as well as the
1644sample broadening terms needs adjusting. Go to the </span><b style='mso-bidi-font-weight:
1645normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1646minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1647minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b><span
1648style='mso-fareast-font-family:"Times New Roman"'> tab for the GaPO4-X phase
1649and select </span><b style='mso-bidi-font-weight:normal'><span
1650style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1651mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1652mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b><span
1653style='mso-fareast-font-family:"Times New Roman"'>. Then select the </span><b
1654style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1655mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1656mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b><span
1657style='mso-fareast-font-family:"Times New Roman"'> tab and select </span><b
1658style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1659mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1660mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>size</span></b><span
1661style='mso-fareast-font-family:"Times New Roman"'> and </span><span
1662class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1663"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1664"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span><span
1665style='mso-fareast-font-family:"Times New Roman"'> for refinement. (A word to
1666the wise; set the starting value for size to </span><b style='mso-bidi-font-weight:
1667normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1668minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1669minor-latin;mso-bidi-theme-font:minor-latin'>0.1</span></b><span
1670style='mso-fareast-font-family:"Times New Roman"'> </span><span class=SpellE><span
1671style='font-family:"Arial",sans-serif;mso-fareast-font-family:"Times New Roman"'>&#956;</span><span
1672style='mso-fareast-font-family:"Times New Roman"'>m</span></span><span
1673style='mso-fareast-font-family:"Times New Roman"'>). Then do </span><b
1674style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1675mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1676mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine
1677</span></b><span style='mso-fareast-font-family:"Times New Roman"'>from the
1678main menu. The fit will greatly improve (<span class=SpellE>Rwp</span> ~5.25%)<o:p></o:p></span></p>
1679
1680<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1681mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1064"
1682 type="#_x0000_t75" style='width:357pt;height:243.75pt;visibility:visible;
1683 mso-wrap-style:square'>
1684 <v:imagedata src="RMCProfile-IV_files/image019.png" o:title=""/>
1685</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=325
1686src="RMCProfile-IV_files/image084.gif" v:shapes="Picture_x0020_10"><![endif]></span><span
1687style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1688
1689<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
1690
1691<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To
1692finish up add the following parameters:<o:p></o:p></span></p>
1693
1694<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1695style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1696mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1697mso-bidi-theme-font:minor-latin'>GaPO4-X/Atoms</span></b><span
1698style='mso-fareast-font-family:"Times New Roman"'>: </span><b style='mso-bidi-font-weight:
1699normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1700minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1701minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b><span
1702style='mso-fareast-font-family:"Times New Roman"'> for all four atoms (GSAS-II
1703recognizes that the Ga &amp; P atoms are fixed in y &amp; z positions).<o:p></o:p></span></p>
1704
1705<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Do </span><b
1706style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1707mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1708mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b><span
1709style='mso-fareast-font-family:"Times New Roman"'> from the main menu; the fit
1710will scarcely change (Rwp~5.25%).<o:p></o:p></span></p>
1711
1712<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 7. Draw
1713structure<o:p></o:p></span></h3>
1714
1715<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Select
1716the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1717"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1718"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X/Draw
1719Atoms</span></b><span style='mso-fareast-font-family:"Times New Roman"'> tab;
1720the list will be shown and the four unique atoms drawn on the plot.<o:p></o:p></span></p>
1721
1722<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1723mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1063"
1724 type="#_x0000_t75" style='width:5in;height:107.25pt;visibility:visible;
1725 mso-wrap-style:square'>
1726 <v:imagedata src="RMCProfile-IV_files/image021.png" o:title=""/>
1727</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=143
1728src="RMCProfile-IV_files/image086.gif" v:shapes="Picture_x0020_11"><![endif]></span><span
1729style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1730
1731<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1732mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12" o:spid="_x0000_i1062"
1733 type="#_x0000_t75" style='width:360.75pt;height:245.25pt;visibility:visible;
1734 mso-wrap-style:square'>
1735 <v:imagedata src="RMCProfile-IV_files/image023.png" o:title=""/>
1736</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=327
1737src="RMCProfile-IV_files/image088.gif" v:shapes="Picture_x0020_12"><![endif]></span><span
1738style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1739
1740<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To
1741improve this do the following:<o:p></o:p></span></p>
1742
1743<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1)
1744Double click the empty upper left box in the </span><b style='mso-bidi-font-weight:
1745normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1746minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1747minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b><span
1748style='mso-fareast-font-family:"Times New Roman"'> table; all atoms will turn
1749green and the four table rows will be grey (or blue).<o:p></o:p></span></p>
1750
1751<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>2)
1752Under the menu </span><b style='mso-bidi-font-weight:normal'><span
1753style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1754mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1755mso-bidi-theme-font:minor-latin'>Edit Figure</span></b><span style='mso-fareast-font-family:
1756"Times New Roman"'> select </span><b style='mso-bidi-font-weight:normal'><span
1757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1758mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1759mso-bidi-theme-font:minor-latin'>Fill unit cell</span></b><span
1760style='mso-fareast-font-family:"Times New Roman"'>; the figure will be redrawn
1761showing all atoms in the cell.<o:p></o:p></span></p>
1762
1763<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3)
1764Double click the </span><b style='mso-bidi-font-weight:normal'><span
1765style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1766mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1767mso-bidi-theme-font:minor-latin'>Type</span></b><span style='mso-fareast-font-family:
1768"Times New Roman"'> column heading and select the </span><b style='mso-bidi-font-weight:
1769normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1770minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1771minor-latin;mso-bidi-theme-font:minor-latin'>Ga </span></b><span
1772style='mso-fareast-font-family:"Times New Roman"'>and</span><b
1773style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1774mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1775mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> P</span></b><span
1776style='mso-fareast-font-family:"Times New Roman"'> atom types<o:p></o:p></span></p>
1777
1778<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>4)
1779Under the menu </span><b style='mso-bidi-font-weight:normal'><span
1780style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1781mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1782mso-bidi-theme-font:minor-latin'>Edit Figure</span></b><span style='mso-fareast-font-family:
1783"Times New Roman"'> select </span><b style='mso-bidi-font-weight:normal'><span
1784style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1785mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1786mso-bidi-theme-font:minor-latin'>Fill CN-sphere</span></b><span
1787style='mso-fareast-font-family:"Times New Roman"'>; the figure will be redrawn
1788with four O atoms about all Ga and P atoms.<o:p></o:p></span></p>
1789
1790<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1791mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13" o:spid="_x0000_i1061"
1792 type="#_x0000_t75" style='width:5in;height:244.5pt;visibility:visible;
1793 mso-wrap-style:square'>
1794 <v:imagedata src="RMCProfile-IV_files/image025.png" o:title=""/>
1795</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=326
1796src="RMCProfile-IV_files/image090.gif" v:shapes="Picture_x0020_13"><![endif]></span><span
1797style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1798
1799<p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>Next</span></span><span
1800style='mso-fareast-font-family:"Times New Roman"'> we will explore this with a
1801RMCProfile simulation. To keep this drawing, you may want to save the GSAS-II
1802project.<o:p></o:p></span></p>
1803
1804<h2><span style='mso-fareast-font-family:"Times New Roman"'>Reverse Monte Carlo
1805Simulation of GaPO<sub>4<o:p></o:p></sub></span></h2>
1806
1807<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>RMCProfile
1808is most effective if a large box is used for the modelling; this requires very
1809long running times (10-20 <span class=SpellE>hrs</span> for GaPO<sub>4</sub>)
1810before a meaningful result is obtained. However, for the purposes of this
1811tutorial, we will be using a smaller box model that converges in a more reasonable
1812time (~10min). The result will clearly fit the data but the model is too small
1813to give enough atom displacements to be meaningful, however this exercise will
1814show you how to set up RMCProfile from within GSAS-II.<o:p></o:p></span></p>
1815
1816<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To
1817start select the </span><b style='mso-bidi-font-weight:normal'><span
1818style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1819mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1820mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X/RMC</span></b><span
1821style='mso-fareast-font-family:"Times New Roman"'> tab; if rmcprofile.exe is
1822within the GSASII directory the data window will show<o:p></o:p></span></p>
1823
1824<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1825mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14" o:spid="_x0000_i1060"
1826 type="#_x0000_t75" style='width:358.5pt;height:253.5pt;visibility:visible;
1827 mso-wrap-style:square'>
1828 <v:imagedata src="RMCProfile-IV_files/image027.png" o:title=""/>
1829</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=338
1830src="RMCProfile-IV_files/image091.gif" v:shapes="Picture_x0020_14"><![endif]></span><span
1831style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1832
1833<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
1834
1835<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>At
1836the top is a radio button selection for </span><b style='mso-bidi-font-weight:
1837normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1838minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1839minor-latin;mso-bidi-theme-font:minor-latin'>RMCProfile</span></b><span
1840style='mso-fareast-font-family:"Times New Roman"'> and </span><span
1841class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1842"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1843"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fullrmc</span></b></span><span
1844style='mso-fareast-font-family:"Times New Roman"'>. The latter is an
1845alternative big box modeling program (not working – under development);
1846RMCProfile is selected by default and all below are its setup controls. There
1847are four major sections (metadata, major controls, restraints &amp; constraints
1848and data controls); we will work through each of these in turn. The information
1849you enter here is retained in the GSAS-II project file so you can easily try
1850alternative setups without having to enter everything over again. <o:p></o:p></span></p>
1851
1852<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 1. Set
1853metadata items<o:p></o:p></span></h3>
1854
1855<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
1856entries here are for your convenience; there is no explicit use made of any of
1857them, but they will appear in some of the output files from RMCProfile and of
1858course will show here on subsequent views of this window. Fill out as many of
1859them as you see fit. I entered some things for each as the defaults are
1860somewhat nonsensical.<o:p></o:p></span></p>
1861
1862<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1863mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1059"
1864 type="#_x0000_t75" style='width:5in;height:192pt;visibility:visible;
1865 mso-wrap-style:square'>
1866 <v:imagedata src="RMCProfile-IV_files/image115.png" o:title=""/>
1867</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=256
1868src="RMCProfile-IV_files/image092.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
1869style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1870
1871<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 2. Set general
1872controls<o:p></o:p></span></h3>
1873
1874<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
1875running time is defaulted to </span><b style='mso-bidi-font-weight:normal'><span
1876style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1877mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1878mso-bidi-theme-font:minor-latin'>10</span></b><span style='mso-fareast-font-family:
1879"Times New Roman"'> minutes with a Save interval of </span><b style='mso-bidi-font-weight:
1880normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1881minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1882minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b><span
1883style='mso-fareast-font-family:"Times New Roman"'> minute. At each save time a
1884number of files are written by RMCProfile; these can be viewed by using the
1885Operations/View command (more about this later – don’t bother trying it now,
1886there is nothing to see). For the purposes of this tutorial leave them at their
1887defaults. <o:p></o:p></span></p>
1888
1889<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
1890big box model used by RMCProfile is described as multiples of the unit cell
1891axes. In this case we want a 6x6x4 box so enter </span><b style='mso-bidi-font-weight:
1892normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1893minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1894minor-latin;mso-bidi-theme-font:minor-latin'>6</span></b><span
1895style='mso-fareast-font-family:"Times New Roman"'> for each of </span><b
1896style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1897mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1898mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X-axis</span></b><span
1899style='mso-fareast-font-family:"Times New Roman"'>, </span><b style='mso-bidi-font-weight:
1900normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1901minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1902minor-latin;mso-bidi-theme-font:minor-latin'>Y-axis</span></b><span
1903style='mso-fareast-font-family:"Times New Roman"'> and </span><b
1904style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1905mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1906mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b><span
1907style='mso-fareast-font-family:"Times New Roman"'> for </span><b
1908style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1909mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1910mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Z-axis</span></b><span
1911style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
1912
1913<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
1914is to set the order of the atom types in the structure; this is used to
1915construct atom-atom distance restraints on the modelling. The order here (</span><b
1916style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1917mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1918mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ga, P, O</span></b><span
1919style='mso-fareast-font-family:"Times New Roman"'>) is appropriate; if changed
1920the window will repaint updating various entries possibly resetting some
1921entries to defaults. I suggest you decide the order now and then don’t change
1922it later. Set the maximum shift for Ga &amp; P to be </span><b
1923style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1924mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1925mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.05</span></b><span
1926style='mso-fareast-font-family:"Times New Roman"'> (the value for O is OK).
1927When done the window should look like<o:p></o:p></span></p>
1928
1929<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1930mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16" o:spid="_x0000_i1058"
1931 type="#_x0000_t75" style='width:5in;height:254.25pt;visibility:visible;
1932 mso-wrap-style:square'>
1933 <v:imagedata src="RMCProfile-IV_files/image031.png" o:title=""/>
1934</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=339
1935src="RMCProfile-IV_files/image093.gif" v:shapes="Picture_x0020_16"><![endif]></span><span
1936style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1937
1938<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Skip
1939the next item (Atom swap probabilities). This is for cases in which atoms can
1940exchange sites.<o:p></o:p></span></p>
1941
1942<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 3. Set
1943constraints/restraints<o:p></o:p></span></h3>
1944
1945<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
1946is to set the “Hard” minimum atom-atom separation and the allowed search rage
1947for each of 6 pairs of atom types. Possible values for this table can be
1948obtained in GSAS-II by computing bond lengths although we discovered a good set
1949in the RMCProfile-III tutorial; we will use these here. Suitable values are in
1950sequence for Hard min and Search from: </span><b style='mso-bidi-font-weight:
1951normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1952minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
1953minor-latin;mso-bidi-theme-font:minor-latin'>4.0, 2.6, 1.2, 4.0, 1.2, 2.16</span></b><span
1954style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
1955
1956<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The <span
1957class=SpellE>to</span> items are: </span><b style='mso-bidi-font-weight:normal'><span
1958style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1959mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
1960mso-bidi-theme-font:minor-latin'>4.8, 3.4, 2. 4.8, 2.0, 0.0</span></b><span
1961style='mso-fareast-font-family:"Times New Roman"'>. When done the window should
1962look like<o:p></o:p></span></p>
1963
1964<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1965mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17" o:spid="_x0000_i1057"
1966 type="#_x0000_t75" style='width:359.25pt;height:219pt;visibility:visible;
1967 mso-wrap-style:square'>
1968 <v:imagedata src="RMCProfile-IV_files/image118.png" o:title=""/>
1969</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=292
1970src="RMCProfile-IV_files/image094.gif" v:shapes="Picture_x0020_17"><![endif]></span><span
1971style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1972
1973<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
1974
1975<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Scroll
1976down to find the section that has “Potential temperature”; these are for bond
1977and angle potentials. We will need 2 of each so press </span><b
1978style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1979mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1980mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Add</span></b><span
1981style='mso-fareast-font-family:"Times New Roman"'> (twice) for A-B stretch and </span><b
1982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1983mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
1984mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Add</span></b><span
1985style='mso-fareast-font-family:"Times New Roman"'> (again twice) for A-B-C
1986angle potentials; the window will refresh for each press so be patient while it
1987does this. Additional entries will be formed for each; when done the window
1988will look like<o:p></o:p></span></p>
1989
1990<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
1991mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18" o:spid="_x0000_i1056"
1992 type="#_x0000_t75" style='width:358.5pt;height:218.25pt;visibility:visible;
1993 mso-wrap-style:square'>
1994 <v:imagedata src="RMCProfile-IV_files/image120.png" o:title=""/>
1995</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=291
1996src="RMCProfile-IV_files/image095.gif" v:shapes="Picture_x0020_18"><![endif]></span><span
1997style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1998
1999<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We’re
2000wanting </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
2001"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2002"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ga-O</span></b><span
2003style='mso-fareast-font-family:"Times New Roman"'> and </span><b
2004style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2005mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2006mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P-O</span></b><span
2007style='mso-fareast-font-family:"Times New Roman"'> stretch potentials and </span><b
2008style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2009mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2010mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O-Ga-O</span></b><span
2011style='mso-fareast-font-family:"Times New Roman"'> and </span><b
2012style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2013mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2014mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O-P-O</span></b><span
2015style='mso-fareast-font-family:"Times New Roman"'> angle potentials. Select the
2016Atom-A, Atom-B and Atom-C appropriately to give<o:p></o:p></span></p>
2017
2018<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2019mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1055"
2020 type="#_x0000_t75" style='width:359.25pt;height:219pt;visibility:visible;
2021 mso-wrap-style:square'>
2022 <v:imagedata src="RMCProfile-IV_files/image122.png" o:title=""/>
2023</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=292
2024src="RMCProfile-IV_files/image096.gif" v:shapes="Picture_x0020_19"><![endif]></span><span
2025style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2026
2027<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
2028enter appropriate Ga-O and P-O bond distances (</span><b style='mso-bidi-font-weight:
2029normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2030minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
2031minor-latin;mso-bidi-theme-font:minor-latin'>1.81</span></b><span
2032style='mso-fareast-font-family:"Times New Roman"'> and </span><b
2033style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2034mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2035mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.51</span></b><span
2036style='mso-fareast-font-family:"Times New Roman"'>) and O-Ga-O and O-P-O angles
2037(the ideal tetrahedral angle </span><b style='mso-bidi-font-weight:normal'><span
2038style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2039mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2040mso-bidi-theme-font:minor-latin'>109.5</span></b><span style='mso-fareast-font-family:
2041"Times New Roman"'>) and set all potentials to </span><b style='mso-bidi-font-weight:
2042normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2043minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
2044minor-latin;mso-bidi-theme-font:minor-latin'>2.0</span></b><span
2045style='mso-fareast-font-family:"Times New Roman"'>. Set both search ranges to </span><b
2046style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2047mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2048mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>20</span></b><span
2049style='mso-fareast-font-family:"Times New Roman"'>%. When done you should see<o:p></o:p></span></p>
2050
2051<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2052mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" o:spid="_x0000_i1054"
2053 type="#_x0000_t75" style='width:359.25pt;height:219pt;visibility:visible;
2054 mso-wrap-style:square'>
2055 <v:imagedata src="RMCProfile-IV_files/image035.png" o:title=""/>
2056</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=292
2057src="RMCProfile-IV_files/image097.gif" v:shapes="Picture_x0020_20"><![endif]></span><span
2058style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2059
2060<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2061
2062<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 4. Select data
2063to be fitted<o:p></o:p></span></h3>
2064
2065<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We
2066will be using just x-ray data for GaPO<sub>4</sub> for fitting by RMCProfile.
2067The first step is the selection of the x-ray powder pattern (“Bragg”) for
2068processing. This is taken from the PWDR entry in the GSAS-II project and
2069accessed from the pulldown; there is only one “</span><b style='mso-bidi-font-weight:
2070normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2071minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
2072minor-latin;mso-bidi-theme-font:minor-latin'>PWDR 105870-pe-GaPO4_ed.gsas Bank
20731</span></b><span style='mso-fareast-font-family:"Times New Roman"'>” that was
2074used earlier in your Rietveld refinement of GaPO<sub>4</sub>. If you had used
2075multiple banks in the Rietveld refinement, all would be shown in the pulldown,
2076but only one can be selected. Set the weight to </span><b style='mso-bidi-font-weight:
2077normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2078minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
2079minor-latin;mso-bidi-theme-font:minor-latin'>100</span></b><span
2080style='mso-fareast-font-family:"Times New Roman"'> (NB: smaller numbers means a
2081heavier weight).<o:p></o:p></span></p>
2082
2083<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
2084press the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
2085"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2086"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Select</span></b><span
2087style='mso-fareast-font-family:"Times New Roman"'> button for the “</span><b
2088style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2089mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2090mso-hansi-theme-font:minor-latin'>Xray reciprocal space data: F(Q)</span></b><span
2091style='mso-fareast-font-family:"Times New Roman"'>” line; a <span class=SpellE>FileDialog</span>
2092should appear. </span>Because you used <span style='mso-fareast-font-family:
2093Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
2094normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2095minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
2096mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
2097style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2098menu entry to open this page and downloaded the exercise files (recommended),
2099then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
2100"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2101Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-IV/data/...</span></b><span
2102style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2103entry will bring you to the location where the files have been downloaded. (It
2104is also possible to download them manually from <a
2105href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data/</a>.
2106In this case you will need to navigate to the download location manually.)<o:p></o:p></span></p>
2107
2108<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The <span
2109class=SpellE>FileDialog</span> should show<o:p></o:p></span></p>
2110
2111<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2112mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_21" o:spid="_x0000_i1053"
2113 type="#_x0000_t75" style='width:356.25pt;height:124.5pt;visibility:visible;
2114 mso-wrap-style:square'>
2115 <v:imagedata src="RMCProfile-IV_files/image126.png" o:title=""/>
2116</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=166
2117src="RMCProfile-IV_files/image098.gif" v:shapes="Picture_x0020_21"><![endif]></span><span
2118style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2119
2120<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Select
2121</span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2122mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2123mso-hansi-theme-font:minor-latin'>gapo4_xray_rmc.fq</span></b><span
2124style='mso-fareast-font-family:"Times New Roman"'>; it will be copied to your
2125working directory. The window will be redrawn; set the weight to </span><b
2126style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2127mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2128mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.1</span></b><span
2129style='mso-fareast-font-family:"Times New Roman"'>. You should also check the </span><b
2130style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2131mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2132mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fit scale
2133factors?</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
2134box. When done the window should show<o:p></o:p></span></p>
2135
2136<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2137mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_22" o:spid="_x0000_i1052"
2138 type="#_x0000_t75" style='width:358.5pt;height:218.25pt;visibility:visible;
2139 mso-wrap-style:square'>
2140 <v:imagedata src="RMCProfile-IV_files/image038.png" o:title=""/>
2141</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=291
2142src="RMCProfile-IV_files/image099.gif" v:shapes="Picture_x0020_22"><![endif]></span><span
2143style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2144
2145<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You
2146should do a </span><b style='mso-bidi-font-weight:normal'><span
2147style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2148mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2149mso-bidi-theme-font:minor-latin'>Save project</span></b><span style='mso-fareast-font-family:
2150"Times New Roman"'> here.<o:p></o:p></span></p>
2151
2152<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 5. Setup
2153RMCProfile files<o:p></o:p></span></h3>
2154
2155<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You
2156are now ready to setup the RMCProfile input files. Do </span><b
2157style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2158mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2159mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Setup
2160RMC</span></b><span style='mso-fareast-font-family:"Times New Roman"'> from the
2161menu; the console should report that files were written<o:p></o:p></span></p>
2162
2163<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2164mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" o:spid="_x0000_i1051"
2165 type="#_x0000_t75" style='width:358.5pt;height:90pt;visibility:visible;
2166 mso-wrap-style:square'>
2167 <v:imagedata src="RMCProfile-IV_files/image040.png" o:title=""/>
2168</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=120
2169src="RMCProfile-IV_files/image100.gif" v:shapes="Picture_x0020_23"><![endif]></span><span
2170style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2171
2172<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>and
2173your local directory should now have at least these 9 files<o:p></o:p></span></p>
2174
2175<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2176mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1050"
2177 type="#_x0000_t75" style='width:359.25pt;height:234.75pt;visibility:visible;
2178 mso-wrap-style:square'>
2179 <v:imagedata src="RMCProfile-IV_files/image042.png" o:title=""/>
2180</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=313
2181src="RMCProfile-IV_files/image101.gif" v:shapes="Picture_x0020_24"><![endif]></span><span
2182style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2183
2184<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>These
2185text files contain data needed by RMCProfile for the fitting of GaPO<sub>4</sub>.
2186They are:<o:p></o:p></span></p>
2187
2188<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2189style='mso-fareast-font-family:"Times New Roman"'>GaPO4-X.back</span></b><span
2190style='mso-fareast-font-family:"Times New Roman"'>- the 6 coefficients for the
2191chebyschev-1 function needed to compute the background for the Bragg pattern<o:p></o:p></span></p>
2192
2193<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2194style='mso-fareast-font-family:"Times New Roman"'>GaPO4-X.bragg</span></b><span
2195style='mso-fareast-font-family:"Times New Roman"'> – the powder pattern used in
2196the Rietveld refinement<o:p></o:p></span></p>
2197
2198<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2199style='mso-fareast-font-family:"Times New Roman"'>GaPO4-X.dat</span></b><span
2200style='mso-fareast-font-family:"Times New Roman"'> – the RMCProfile controls
2201file; described in full in the RMCProfile User Manual. It can be edited if need
2202be, but remember it is rewritten each time Operations/Setup RMC is done.<o:p></o:p></span></p>
2203
2204<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2205style='mso-fareast-font-family:"Times New Roman"'>GaPO4-X.inst</span></b><span
2206style='mso-fareast-font-family:"Times New Roman"'> – the instrument parameter
2207coefficients for the x-ray peak shape function used by GSAS-II and implemented
2208in RMCProfile for computing the Bragg pattern.<o:p></o:p></span></p>
2209
2210<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2211style='mso-fareast-font-family:"Times New Roman"'>GaPO4-X.rmc6f</span></b><span
2212style='mso-fareast-font-family:"Times New Roman"'> – the big box set of atom positions.
2213It is normally not rewritten when Operations/Setup RMC is done unless the
2214X-axis, Y-axis, or Z-axis lattice multipliers are changed. Most important is
2215that it will contain the set of big box atom positions as updated by RMCProfile
2216according to the Save interval (every 1 min in this case).<o:p></o:p></span></p>
2217
2218<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You
2219are now ready to run RMCProfile.<o:p></o:p></span></p>
2220
2221<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 6. Run
2222RMCProfile<o:p></o:p></span></h3>
2223
2224<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To
2225run RMCProfile from inside GSAS-II, do </span><b style='mso-bidi-font-weight:
2226normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2227minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
2228minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Execute</span></b><span
2229style='mso-fareast-font-family:"Times New Roman"'>. You will first see a “nag”
2230note asking you to cite the publication describing RMCProfile; press </span><b
2231style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2232mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2233mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b><span
2234style='mso-fareast-font-family:"Times New Roman"'>. The program will start in a
2235new console window – processing will initially be pretty fast for this case and
2236then slow down as the modelling proceeds. It reports Time used and Last saved.
2237Once the latter is nonzero you can view intermediate results to see its
2238progress.<o:p></o:p></span></p>
2239
2240<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2241mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58" o:spid="_x0000_i1049"
2242 type="#_x0000_t75" style='width:358.5pt;height:187.5pt;visibility:visible;
2243 mso-wrap-style:square'>
2244 <v:imagedata src="RMCProfile-IV_files/image127.png" o:title=""/>
2245</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=250
2246src="RMCProfile-IV_files/image102.gif" v:shapes="Picture_x0020_58"><![endif]></span><span
2247style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2248
2249<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>I
2250have captured the initial RMCProfile console output (done by simply clicking
2251anywhere in the window – note the white square. This temporarily stops processing;
2252it can be restarted by pressing any key with the focus on the window). Things
2253to look at are the several chi^2 values; there will be an overall one and one
2254for each of the 3 data sets used in the fitting. The last one “X-ray
2255real-space” is generated within RMCProfile by doing the Fourier transform from
2256the F(Q) input data to form the x-ray g(R) distribution (e.g. the x-ray PDF).
2257Since we’ve set the Fit scale factors option; the “<span class=SpellE>Renorm</span>”
2258values are other than unity. These will approach 1.0 as the modelling
2259continues. There is also a value for Bond energy calculated from the bonds and
2260angles subject to the potential energy restraints. Do not be surprised if this
2261value rises while RMCProfile runs; that is simply a reflection of the
2262distortions found in this structure. It will peak at about the 4-5 min mark and
2263then decrease after that. Note that you can exit GSAS-II and RMCProfile will
2264continue running. When it finished the console shows (in part)<o:p></o:p></span></p>
2265
2266<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2267mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1048"
2268 type="#_x0000_t75" style='width:357pt;height:224.25pt;visibility:visible;
2269 mso-wrap-style:square'>
2270 <v:imagedata src="RMCProfile-IV_files/image129.png" o:title=""/>
2271</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=299
2272src="RMCProfile-IV_files/image103.gif" v:shapes="Picture_x0020_59"><![endif]></span><span
2273style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2274
2275<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
2276chi^2 values are now close to unity and not very different from each other;
2277this is what is desired. The bond energy started out at ~8700, peaked at
2278~14,000 and now is ~11,500; this is the effect of the distortions found by
2279RMCProfile.<o:p></o:p></span></p>
2280
2281<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2282
2283<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>After
2284RMCProfile finishes note that the project directory now has ~35 files many of
2285which are just temporary ones created by RMCProfile. We will be looking at just
2286the *.csv files and the GaPO4.rmcf6 file; the latter contains the last atom
2287configuration acceptable by RMCProfile thus representing a best disordered
2288model.<o:p></o:p></span></p>
2289
2290<h3><span style='mso-fareast-font-family:"Times New Roman"'>A note about
2291weights:<o:p></o:p></span></h3>
2292
2293<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
2294choice of weights for RMCProfile may seem to be arbitrary in these exercises, but
2295I have selected them so that each of the chi^2 values converge to be roughly
2296equal and somewhere near unity. This selection generally gives the best
2297performance in the reverse Monte Carlo calculation and requires some “trial
2298&amp; effort” in selecting the values. If one of the chi^2 values is too large
2299(&gt;&gt;1, i.e. weight too small) at convergence, then adjustments in the
2300structure will have been dominated by moves that lower that chi^2 sometimes at
2301the expense of others. Conversely, if one chi^2 is too small (&gt;&gt;1, i.e.
2302weight too large) then moves will tend to satisfy the others and there will be
2303little sensitivity to that data set. In this case my chosen weights have
2304yielded chi^2 values between 0.5 and 2.0; this is essentially ideal. If they
2305vary by more than an order of magnitude or are much greater or less than unity,
2306you should adjust the weights.<o:p></o:p></span></p>
2307
2308<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 7. Viewing
2309results from RMCProfile<o:p></o:p></span></h3>
2310
2311<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Do </span><b
2312style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2313mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2314mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/View</span></b><span
2315style='mso-fareast-font-family:"Times New Roman"'>; a <span class=SpellE>FileDialog</span>
2316showing only *.csv files will appear<o:p></o:p></span></p>
2317
2318<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2319mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_60" o:spid="_x0000_i1047"
2320 type="#_x0000_t75" style='width:468pt;height:165pt;visibility:visible;
2321 mso-wrap-style:square'>
2322 <v:imagedata src="RMCProfile-IV_files/image131.png" o:title=""/>
2323</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=220
2324src="RMCProfile-IV_files/image104.gif" v:shapes="Picture_x0020_60"><![endif]></span><span
2325style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2326
2327<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>They
2328all should have the same prefix in their name, “GaPO4-X” which is the phase
2329name from the GSAS-II project file. Select any one of them – it doesn’t matter.
2330All of them will be read and their contents displayed as individual plots. For
2331example the chi^2 plot shows the progress of the RMCProfile fit<o:p></o:p></span></p>
2332
2333<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2334mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61" o:spid="_x0000_i1046"
2335 type="#_x0000_t75" style='width:357pt;height:303pt;visibility:visible;
2336 mso-wrap-style:square'>
2337 <v:imagedata src="RMCProfile-IV_files/image133.png" o:title=""/>
2338</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=404
2339src="RMCProfile-IV_files/image105.gif" v:shapes="Picture_x0020_61"><![endif]></span><span
2340style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2341
2342<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>If
2343you zoom into the end of the run, you can see that RMCProfile is still
2344improving the fit slowly even after 10 minutes of running.<o:p></o:p></span></p>
2345
2346<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2347
2348<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2349mso-no-proof:yes'>Comparing the Bragg plot with the PWDR plot shows that the
2350RMCProfile fit is very similar to the Rietveld fit<o:p></o:p></span></p>
2351
2352<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2353mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1045"
2354 type="#_x0000_t75" style='width:360.75pt;height:382.5pt;visibility:visible;
2355 mso-wrap-style:square'>
2356 <v:imagedata src="RMCProfile-IV_files/image055.png" o:title=""/>
2357</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=510
2358src="RMCProfile-IV_files/image106.gif" v:shapes="Picture_x0020_29"><![endif]></span><span
2359style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2360
2361<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2362plot was made by dragging one plot tab to the bottom of the screen to create
2363the second frame. <o:p></o:p></span></p>
2364
2365<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2366mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_62" o:spid="_x0000_i1044"
2367 type="#_x0000_t75" style='width:359.25pt;height:308.25pt;visibility:visible;
2368 mso-wrap-style:square'>
2369 <v:imagedata src="RMCProfile-IV_files/image136.png" o:title=""/>
2370</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=411
2371src="RMCProfile-IV_files/image107.gif" v:shapes="Picture_x0020_62"><![endif]></span><span
2372style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2373
2374<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>A
2375consideration of the reciprocal space F(Q) (top) and the x-ray real space g(R)
2376(bottom) plots show reasonable agreement between the RMCProfile model and the
2377data (but not quite as good as we obtained in the RMCProfile-III tutorial –
2378probably an effect of imposing the potential energy restraints.<o:p></o:p></span></p>
2379
2380<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
2381bonds and angles subject to potential energy restraints are plotted<o:p></o:p></span></p>
2382
2383<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2384mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64" o:spid="_x0000_i1043"
2385 type="#_x0000_t75" style='width:357.75pt;height:306pt;visibility:visible;
2386 mso-wrap-style:square'>
2387 <v:imagedata src="RMCProfile-IV_files/image138.png" o:title=""/>
2388</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=408
2389src="RMCProfile-IV_files/image108.gif" v:shapes="Picture_x0020_64"><![endif]></span><span
2390style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2391
2392<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>I’ve
2393adjusted the scales to give a better view of the different bond lengths.<o:p></o:p></span></p>
2394
2395<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2396mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_65" o:spid="_x0000_i1042"
2397 type="#_x0000_t75" style='width:359.25pt;height:308.25pt;visibility:visible;
2398 mso-wrap-style:square'>
2399 <v:imagedata src="RMCProfile-IV_files/image140.png" o:title=""/>
2400</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=411
2401src="RMCProfile-IV_files/image109.gif" v:shapes="Picture_x0020_65"><![endif]></span><span
2402style='mso-fareast-font-family:"Times New Roman"'><span
2403style='mso-spacerun:yes'> </span><o:p></o:p></span></p>
2404
2405<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2406
2407<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>On
2408the other hand, the bond angles are essentially the same as the ideal
2409tetrahedral angle but with considerable spread (close to +/- 10 deg).<o:p></o:p></span></p>
2410
2411<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Finally,
2412note that the console gave mean values for the bonds and angles that were
2413restrained by potential energy functions.<o:p></o:p></span></p>
2414
2415<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2416mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_63" o:spid="_x0000_i1041"
2417 type="#_x0000_t75" style='width:311.25pt;height:147.75pt;visibility:visible;
2418 mso-wrap-style:square'>
2419 <v:imagedata src="RMCProfile-IV_files/image142.png" o:title=""/>
2420</v:shape><![endif]--><![if !vml]><img border=0 width=415 height=197
2421src="RMCProfile-IV_files/image110.gif" v:shapes="Picture_x0020_63"><![endif]></span><span
2422style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2423
2424<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>These
2425agree pretty well with our supposed values entered for these restraints. If our
2426guesses were wrong then there would be a shift; one can then enter the new
2427values, redo Operations/Setup RMC and then repeat Operation/Execute to rerun
2428RMCProfile which would start where the previous run stopped.<o:p></o:p></span></p>
2429
2430<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 9. View the
2431big box structural model for GaPO4<o:p></o:p></span></h3>
2432
2433<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next,
2434we can view the resulting big box structure. Do </span><b style='mso-bidi-font-weight:
2435normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2436minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
2437minor-latin;mso-bidi-theme-font:minor-latin'>Import/Phase/from RMCProfile
2438.rmc6f file</span></b><span style='mso-fareast-font-family:"Times New Roman"'>;
2439a <span class=SpellE>FileDialog</span> box with one entry will show the
2440required file, </span><b style='mso-bidi-font-weight:normal'><span
2441style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2442mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2443mso-bidi-theme-font:minor-latin'>GaPO4-X.rmc6f</span></b><span
2444style='mso-fareast-font-family:"Times New Roman"'>. You will first see a </span><b
2445style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2446mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2447mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is this the
2448file you want</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
2449popup window; select </span><b style='mso-bidi-font-weight:normal'><span
2450style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2451mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2452mso-bidi-theme-font:minor-latin'>Yes</span></b><span style='mso-fareast-font-family:
2453"Times New Roman"'>. Next will be an </span><b style='mso-bidi-font-weight:
2454normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2455minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
2456minor-latin;mso-bidi-theme-font:minor-latin'>Edit phase name</span></b><span
2457style='mso-fareast-font-family:"Times New Roman"'> popup. The proposed name is
2458the same as the existing one; GSAS-II will rename this one by adding ‘_1’ to
2459the end. Next will be a popup for </span><b style='mso-bidi-font-weight:normal'><span
2460style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2461mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2462mso-bidi-theme-font:minor-latin'>Add histograms</span></b><span
2463style='mso-fareast-font-family:"Times New Roman"'>; respond </span><b
2464style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2465mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2466mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cancel</span></b><span
2467style='mso-fareast-font-family:"Times New Roman"'> because you don’t want this
2468phase to be in any subsequent Rietveld refinement. Looking at the </span><b
2469style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2470mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2471mso-hansi-theme-font:minor-latin'>General</span></b><span style='mso-fareast-font-family:
2472"Times New Roman"'> tab for this phase we see it is 6X in a &amp; b and 4X in c
2473axes relative to the original and has no symmetry (space group P 1).<o:p></o:p></span></p>
2474
2475<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2476mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_66" o:spid="_x0000_i1040"
2477 type="#_x0000_t75" style='width:359.25pt;height:183pt;visibility:visible;
2478 mso-wrap-style:square'>
2479 <v:imagedata src="RMCProfile-IV_files/image144.png" o:title=""/>
2480</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=244
2481src="RMCProfile-IV_files/image111.gif" v:shapes="Picture_x0020_66"><![endif]></span><span
2482style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2483
2484<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Select
2485the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
2486"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2487"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2488Atoms</span></b><span style='mso-fareast-font-family:"Times New Roman"'> tab
2489for this phase; a van der Waals ball model will be drawn. You can select the </span><b
2490style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2491mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2492mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ga &amp; P</span></b><span
2493style='mso-fareast-font-family:"Times New Roman"'> atoms &amp; fill the </span><b
2494style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2495mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2496mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>CN-sphere</span></b><span
2497style='mso-fareast-font-family:"Times New Roman"'> for them (does take a long
2498time, &gt;10min – be patient) and then change all the atoms to ball and stick
2499style. The CN-sphere filling works because the RMCProfile structure still has
2500translational symmetry across its 6x6x4 lattice. You should see something like<o:p></o:p></span></p>
2501
2502<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2503mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1039"
2504 type="#_x0000_t75" style='width:360.75pt;height:382.5pt;visibility:visible;
2505 mso-wrap-style:square'>
2506 <v:imagedata src="RMCProfile-IV_files/image071.png" o:title=""/>
2507</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=510
2508src="RMCProfile-IV_files/image112.gif" v:shapes="Picture_x0020_35"><![endif]></span><span
2509style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2510
2511<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Notice
2512the apparent tilting the PO<sub>4</sub> and GaO<sub>4</sub> tetrahedra. The stray
2513O atoms are bound to PO<sub>4</sub> and GaO<sub>4</sub> tetrahedra in
2514neighboring boxes. <o:p></o:p></span></p>
2515
2516<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2517
2518<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>NB:
2519this import facility can be used to load any rmc6f file, e.g. from a RMCProfile
2520run done outside of GSAS-II; all the plotting and tools in this and the
2521following steps are available for these big box models.<o:p></o:p></span></p>
2522
2523<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 10. View the
2524disordered average structure<o:p></o:p></span></h3>
2525
2526<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We
2527can compress the big box result back into the original average crystal structure
2528to see how the disordered sites compare with the average ones. Select the </span><b
2529style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2530mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2531mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b><span
2532style='mso-fareast-font-family:"Times New Roman"'> tab for the big box phase
2533(SF6_1) and then do </span><b style='mso-bidi-font-weight:normal'><span
2534style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2535mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2536mso-bidi-theme-font:minor-latin'>Compute/Transform</span></b><span
2537style='mso-fareast-font-family:"Times New Roman"'>. A popup dialog will appear<o:p></o:p></span></p>
2538
2539<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2540mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_67" o:spid="_x0000_i1038"
2541 type="#_x0000_t75" style='width:282pt;height:322.5pt;visibility:visible;
2542 mso-wrap-style:square'>
2543 <v:imagedata src="RMCProfile-IV_files/image147.png" o:title=""/>
2544</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=430
2545src="RMCProfile-IV_files/image113.gif" v:shapes="Picture_x0020_67"><![endif]></span><span
2546style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2547
2548<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2549is the general tool inside GSAS-II for all sorts of structure transformations.
2550Here we will use it to push all the big box atoms back into the average
2551structure unit cell. Recalling that the big box model is 6x6x4 the original
2552unit cell, we simply want to reverse the process. Enter </span><b
2553style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2554mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2555mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1/6, 1/6,1/4</span></b><span
2556style='mso-fareast-font-family:"Times New Roman"'> into the diagonal elements
2557of the M matrix. The GUI will convert them to the decimal equivalent (<span
2558class=GramE>0.167,…</span>). The target space group should be P 1. You should
2559see<o:p></o:p></span></p>
2560
2561<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2562mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1037"
2563 type="#_x0000_t75" style='width:282pt;height:322.5pt;visibility:visible;
2564 mso-wrap-style:square'>
2565 <v:imagedata src="RMCProfile-IV_files/image075.png" o:title=""/>
2566</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=430
2567src="RMCProfile-IV_files/image114.gif" v:shapes="Picture_x0020_37"><![endif]></span><span
2568style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2569
2570<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Press
2571</span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2572mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2573mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b><span
2574style='mso-fareast-font-family:"Times New Roman"'> to do the transformation. A
2575new phase, “GaPO4-X_1 <span class=SpellE>abc</span>” will be formed as
2576triclinic with cell axes that match the original hexagonal ones. Select </span><b
2577style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2578mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2579mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b><span
2580style='mso-fareast-font-family:"Times New Roman"'>; a van der Waals model will
2581appear.<o:p></o:p></span></p>
2582
2583<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2584mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_75" o:spid="_x0000_i1036"
2585 type="#_x0000_t75" style='width:358.5pt;height:380.25pt;visibility:visible;
2586 mso-wrap-style:square'>
2587 <v:imagedata src="RMCProfile-IV_files/image077.png" o:title=""/>
2588</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=507
2589src="RMCProfile-IV_files/image116.gif" v:shapes="Picture_x0020_75"><![endif]></span><span
2590style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2591
2592<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Select
2593the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
2594"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2595"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2596Options</span></b><span style='mso-fareast-font-family:"Times New Roman"'> tab
2597and reduce the </span><b style='mso-bidi-font-weight:normal'><span
2598style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2599mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2600mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b><span
2601style='mso-fareast-font-family:"Times New Roman"'> to about </span><b
2602style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2603mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2604mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.05</span></b><span
2605style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
2606
2607<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2608mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_68" o:spid="_x0000_i1035"
2609 type="#_x0000_t75" style='width:358.5pt;height:306.75pt;visibility:visible;
2610 mso-wrap-style:square'>
2611 <v:imagedata src="RMCProfile-IV_files/image151.png" o:title=""/>
2612</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=409
2613src="RMCProfile-IV_files/image117.gif" v:shapes="Picture_x0020_68"><![endif]></span><span
2614style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2615
2616<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2617compares pretty well with the original structure with the ellipsoids drawn at
261899% probability. If anything the spread in atom positions is less that what was
2619obtained in the RMCProfile-III tutorial; an effect of the potential energy
2620restraints.<o:p></o:p></span></p>
2621
2622<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2623mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_77" o:spid="_x0000_i1034"
2624 type="#_x0000_t75" style='width:359.25pt;height:381pt;visibility:visible;
2625 mso-wrap-style:square'>
2626 <v:imagedata src="RMCProfile-IV_files/image081.png" o:title=""/>
2627</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=508
2628src="RMCProfile-IV_files/image119.gif" v:shapes="Picture_x0020_77"><![endif]></span><span
2629style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2630
2631<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>However,
2632the O atoms are more widely distributed in space than the P or Ga atoms.<o:p></o:p></span></p>
2633
2634<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2635
2636<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 11. Polyhedral
2637comparison for the big box model<o:p></o:p></span></h3>
2638
2639<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>In
2640this step we will examine how the suite of PO<sub>4</sub> and GaO<sub>4</sub>
2641tetrahedra deviate from an ideal tetrahedron. This analysis is currently
2642restricted to structures with P1 space group symmetry; this is what we have
2643from Step 9 above. Select </span><b style='mso-bidi-font-weight:normal'><span
2644style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2645mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2646mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X_1</span></b><span
2647style='mso-fareast-font-family:"Times New Roman"'> from the data tree; the
2648General tab will appear.<o:p></o:p></span></p>
2649
2650<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2651mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78" o:spid="_x0000_i1033"
2652 type="#_x0000_t75" style='width:5in;height:192.75pt;visibility:visible;
2653 mso-wrap-style:square'>
2654 <v:imagedata src="RMCProfile-IV_files/image083.png" o:title=""/>
2655</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=257
2656src="RMCProfile-IV_files/image121.gif" v:shapes="Picture_x0020_78"><![endif]></span><span
2657style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2658
2659<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>What
2660we want is at the bottom of this panel; scroll down to the bottom<o:p></o:p></span></p>
2661
2662<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2663mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79" o:spid="_x0000_i1032"
2664 type="#_x0000_t75" style='width:357pt;height:190.5pt;visibility:visible;
2665 mso-wrap-style:square'>
2666 <v:imagedata src="RMCProfile-IV_files/image085.png" o:title=""/>
2667</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=254
2668src="RMCProfile-IV_files/image123.gif" v:shapes="Picture_x0020_79"><![endif]></span><span
2669style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2670
2671<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>At
2672the very bottom is the control for polyhedral comparison. All that is needed is
2673to select the central atom (“</span><b style='mso-bidi-font-weight:normal'><span
2674style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2675mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2676mso-bidi-theme-font:minor-latin'>origin atom type</span></b><span
2677style='mso-fareast-font-family:"Times New Roman"'>”) and the polyhedral
2678vertices (“</span><b style='mso-bidi-font-weight:normal'><span
2679style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2680mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2681mso-bidi-theme-font:minor-latin'>target atom type</span></b><span
2682style='mso-fareast-font-family:"Times New Roman"'>”). Select </span><b
2683style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2684mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2685mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b><span
2686style='mso-fareast-font-family:"Times New Roman"'> for the former and </span><b
2687style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2688mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2689mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O</span></b><span
2690style='mso-fareast-font-family:"Times New Roman"'> for the latter. Then do </span><b
2691style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2692mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2693mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Compare</span></b><span
2694style='mso-fareast-font-family:"Times New Roman"'> from the menu; a popup for
2695setting Distance Angle Controls will appear<o:p></o:p></span></p>
2696
2697<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2698mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_80" o:spid="_x0000_i1031"
2699 type="#_x0000_t75" style='width:206.25pt;height:196.5pt;visibility:visible;
2700 mso-wrap-style:square'>
2701 <v:imagedata src="RMCProfile-IV_files/image087.png" o:title=""/>
2702</v:shape><![endif]--><![if !vml]><img border=0 width=275 height=262
2703src="RMCProfile-IV_files/image124.gif" v:shapes="Picture_x0020_80"><![endif]></span><span
2704style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2705
2706<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>In
2707some cases the bond search factor may need to be adjusted to get the right
2708number of vertices for the <span class=SpellE>polyhedra</span>; in this case </span><b
2709style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2710mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2711mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.85</span></b><span
2712style='mso-fareast-font-family:"Times New Roman"'> is fine (NB: in this use the
2713angle ranges are ignored). Press </span><b style='mso-bidi-font-weight:normal'><span
2714style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2715mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2716mso-bidi-theme-font:minor-latin'>OK</span></b><span style='mso-fareast-font-family:
2717"Times New Roman"'>; a progress bar will show the atoms being processed. The
2718console may show some atoms being skipped because the number of vertices wasn’t
2719either 4 (tetrahedron) or 6 (octahedron); all but one are ok here. Because
2720there are 432 P atoms to be looked at in this big box model, this calculation
2721can take a number of minutes. The General tab reappears already scrolled to the
2722bottom<o:p></o:p></span></p>
2723
2724<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2725mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_39" o:spid="_x0000_i1030"
2726 type="#_x0000_t75" style='width:363pt;height:185.25pt;visibility:visible;
2727 mso-wrap-style:square'>
2728 <v:imagedata src="RMCProfile-IV_files/image089.png" o:title=""/>
2729</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=247
2730src="RMCProfile-IV_files/image125.gif" v:shapes="Picture_x0020_39"><![endif]></span><span
2731style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2732
2733<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>A
2734new button (</span><b style='mso-bidi-font-weight:normal'><span
2735style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2736mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2737mso-bidi-theme-font:minor-latin'>Show Plots?</span></b><span style='mso-fareast-font-family:
2738"Times New Roman"'>) has appeared after the atom selections; press it. A number
2739of new entries will appear on the plot window; we will discuss each in turn.
2740Select the </span><b style='mso-bidi-font-weight:normal'><span
2741style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2742mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2743mso-bidi-theme-font:minor-latin'>Tet P-O Bond for GaPO4-X_1</span></b><span
2744style='mso-fareast-font-family:"Times New Roman"'> tab<o:p></o:p></span></p>
2745
2746<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2747mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_69" o:spid="_x0000_i1029"
2748 type="#_x0000_t75" style='width:358.5pt;height:306.75pt;visibility:visible;
2749 mso-wrap-style:square'>
2750 <v:imagedata src="RMCProfile-IV_files/image158.png" o:title=""/>
2751</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=409
2752src="RMCProfile-IV_files/image128.gif" v:shapes="Picture_x0020_69"><![endif]></span><span
2753style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2754
2755<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2756gives the distribution of the average P-O bond lengths for all the tetrahedra
2757found across the big box model. It is rough because of the small size of the
2758model, but the asymmetry seen in the RMCProfile-III is not present in this P-O
2759bond distribution. The console will have listed the average value with the
2760standard uncertainty in parentheses. <o:p></o:p></span></p>
2761
2762<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2763mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1028"
2764 type="#_x0000_t75" style='width:358.5pt;height:90.75pt;visibility:visible;
2765 mso-wrap-style:square'>
2766 <v:imagedata src="RMCProfile-IV_files/image160.png" o:title=""/>
2767</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=121
2768src="RMCProfile-IV_files/image130.gif" v:shapes="Picture_x0020_71"><![endif]></span><span
2769style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2770
2771<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
2772select the </span><b style='mso-bidi-font-weight:normal'><span
2773style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2774mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2775mso-bidi-theme-font:minor-latin'>Tet P-O Tilts for GaPO4-X_1</span></b><span
2776style='mso-fareast-font-family:"Times New Roman"'>tab<o:p></o:p></span></p>
2777
2778<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
2779mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_72" o:spid="_x0000_i1027"
2780 type="#_x0000_t75" style='width:358.5pt;height:306.75pt;visibility:visible;
2781 mso-wrap-style:square'>
2782 <v:imagedata src="RMCProfile-IV_files/image162.png" o:title=""/>
2783</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=409
2784src="RMCProfile-IV_files/image132.gif" v:shapes="Picture_x0020_72"><![endif]></span><span
2785style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2786
2787<p class=MsoNormal style='tab-stops:344.95pt'><span style='mso-fareast-font-family:
2788"Times New Roman"'>This gives the distribution of axial tilts of the PO<sub>4</sub>
2789molecules from the reference tetrahedron (aligned along the Cartesian axes) and
2790is similar but tighter compared to that found in the RMCProfile-III tutorial.
2791There is an apparent split distribution centered at ~48 deg and ~68 deg (the
2792rather meaningless in this case average tilt is also shown on the console).
2793Next select </span><b style='mso-bidi-font-weight:normal'><span
2794style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2795mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2796mso-bidi-theme-font:minor-latin'>X-Delta</span></b><span style='mso-fareast-font-family:
2797"Times New Roman"'>, </span><b style='mso-bidi-font-weight:normal'><span
2798style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2799mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2800mso-bidi-theme-font:minor-latin'>Y-Delta</span></b><span style='mso-fareast-font-family:
2801"Times New Roman"'> and </span><b style='mso-bidi-font-weight:normal'><span
2802style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2803mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
2804mso-bidi-theme-font:minor-latin'>Z-Delta</span></b><span style='mso-fareast-font-family:
2805"Times New Roman"'> tabs in turn.<o:p></o:p></span></p>
2806
2807<p class=MsoNormal style='tab-stops:344.95pt'><span style='mso-fareast-font-family:
2808"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_73"
2809 o:spid="_x0000_i1026" type="#_x0000_t75" style='width:359.25pt;height:255.75pt;
2810 visibility:visible;mso-wrap-style:square'>
2811 <v:imagedata src="RMCProfile-IV_files/image164.png" o:title=""/>
2812</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=341
2813src="RMCProfile-IV_files/image134.gif" v:shapes="Picture_x0020_73"><![endif]></span><span
2814style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2815
2816<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>I
2817have made this plot by dragging the respective plot tabs to one of the right
2818(or left) edges to create a 3 pane plot. These show the displacement of the O
2819atoms from the ideal tetrahedral vertices along each Cartesian axis. Here they
2820are arranged about the zeros fairly tightly; the apparent split in the </span><span
2821style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
2822style='mso-fareast-font-family:"Times New Roman"'>Y plot may or may not be
2823real. If there were structural distortions to the tetrahedra (e.g. Jahn-Teller
2824distortions) these could show in these plots. <o:p></o:p></span></p>
2825
2826<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To
2827do the same thing for Ga-O <span class=SpellE>polyhedra</span>, select </span><b
2828style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2829mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2830mso-hansi-theme-font:minor-latin'>Ga</span></b><span style='mso-fareast-font-family:
2831"Times New Roman"'> instead of P for the origin type atom and then do </span><b
2832style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2833mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2834mso-hansi-theme-font:minor-latin'>Compute/Compare</span></b><span
2835style='mso-fareast-font-family:"Times New Roman"'>. Again there will be the </span><b
2836style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2837mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
2838mso-hansi-theme-font:minor-latin'>Distance Angle Controls</span></b><span
2839style='mso-fareast-font-family:"Times New Roman"'> popup; no changes needed.
2840The calculation will again take several minutes to complete. When done press
2841the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
2842"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2843"Times New Roman";mso-hansi-theme-font:minor-latin'>Show plots?</span></b><span
2844style='mso-fareast-font-family:"Times New Roman"'> button; more plots will be
2845added to the plot window. I show both sets of tetrahedral bonds as a stacked
2846plot; the Ga-O bonds are not skewed, either. <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2847 id="Picture_x0020_74" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:357.75pt;
2848 height:288.75pt;visibility:visible;mso-wrap-style:square'>
2849 <v:imagedata src="RMCProfile-IV_files/image166.png" o:title=""/>
2850</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=385
2851src="RMCProfile-IV_files/image135.gif" v:shapes="Picture_x0020_74"><![endif]></span><o:p></o:p></span></p>
2852
2853<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Similar
2854comparisons can be made with the other plots. NB: if the project is now saved
2855all the data needed to reproduce the plots is also saved; any of them can be
2856seen without redoing the Compare calculation.<o:p></o:p></span></p>
2857
2858<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2859
2860<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2861completes this RMCProfile tutorial; you should save the project.<o:p></o:p></span></p>
2862
2863<h2><span style='mso-fareast-font-family:"Times New Roman"'>Final note<o:p></o:p></span></h2>
2864
2865<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>A
2866production run with enough atoms to give decent statistics would be for a box
2867that is perhaps 12x12x8 the original unit cell and would require a 10-20 hour
2868run time. It would contain several thousand atoms instead of ~2600 as used
2869here. You can further explore this tutorial project by changing the bond and
2870angle potentials to see how that changes the RMCProfile result. In my case,
2871increasing all 4 to 20 from 2 tightened the Ga-O and P-O bond length
2872distributions but had no impact on the O-P-O and O-Ga-O angle distributions.
2873The fit to the g(R) is also poorer (much higher chi^2).<o:p></o:p></span></p>
2874
2875<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2876
2877<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2878
2879<p class=MsoNormal style='tab-stops:317.2pt'><span style='mso-fareast-font-family:
2880"Times New Roman"'><span style='mso-tab-count:1'>                                                                                                          </span><o:p></o:p></span></p>
2881
2882</div>
2883
2884</body>
2885
2886</html>
Note: See TracBrowser for help on using the repository browser.