source: Tutorials/MCsimanneal/MCSA in GSAS.htm @ 2390

Last change on this file since 2390 was 2390, checked in by vondreele, 6 years ago
  • Property svn:mime-type set to text/html
File size: 114.9 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="MCSA%20in%20GSAS_files/filelist.xml">
13<link rel=Edit-Time-Data href="MCSA%20in%20GSAS_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</o:LastAuthor>
25  <o:Revision>4</o:Revision>
26  <o:TotalTime>768</o:TotalTime>
27  <o:Created>2015-03-16T21:14:00Z</o:Created>
28  <o:LastSaved>2016-07-28T18:42:00Z</o:LastSaved>
29  <o:Pages>1</o:Pages>
30  <o:Words>2431</o:Words>
31  <o:Characters>13861</o:Characters>
32  <o:Company>Argonne National Laboratory</o:Company>
33  <o:Lines>115</o:Lines>
34  <o:Paragraphs>32</o:Paragraphs>
35  <o:CharactersWithSpaces>16260</o:CharactersWithSpaces>
36  <o:Version>16.00</o:Version>
37 </o:DocumentProperties>
38</xml><![endif]-->
39<link rel=dataStoreItem href="MCSA%20in%20GSAS_files/item0060.xml"
40target="MCSA%20in%20GSAS_files/props061.xml">
41<link rel=themeData href="MCSA%20in%20GSAS_files/themedata.thmx">
42<link rel=colorSchemeMapping
43href="MCSA%20in%20GSAS_files/colorschememapping.xml">
44<!--[if gte mso 9]><xml>
45 <w:WordDocument>
46  <w:SpellingState>Clean</w:SpellingState>
47  <w:GrammarState>Clean</w:GrammarState>
48  <w:TrackMoves>false</w:TrackMoves>
49  <w:TrackFormatting/>
50  <w:ValidateAgainstSchemas/>
51  <w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid>
52  <w:IgnoreMixedContent>false</w:IgnoreMixedContent>
53  <w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText>
54  <w:DoNotPromoteQF/>
55  <w:LidThemeOther>EN-US</w:LidThemeOther>
56  <w:LidThemeAsian>X-NONE</w:LidThemeAsian>
57  <w:LidThemeComplexScript>X-NONE</w:LidThemeComplexScript>
58  <w:Compatibility>
59   <w:BreakWrappedTables/>
60   <w:SplitPgBreakAndParaMark/>
61  </w:Compatibility>
62  <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel>
63  <m:mathPr>
64   <m:mathFont m:val="Cambria Math"/>
65   <m:brkBin m:val="before"/>
66   <m:brkBinSub m:val="&#45;-"/>
67   <m:smallFrac m:val="off"/>
68   <m:dispDef/>
69   <m:lMargin m:val="0"/>
70   <m:rMargin m:val="0"/>
71   <m:defJc m:val="centerGroup"/>
72   <m:wrapIndent m:val="1440"/>
73   <m:intLim m:val="subSup"/>
74   <m:naryLim m:val="undOvr"/>
75  </m:mathPr></w:WordDocument>
76</xml><![endif]--><!--[if gte mso 9]><xml>
77 <w:LatentStyles DefLockedState="false" DefUnhideWhenUsed="false"
78  DefSemiHidden="false" DefQFormat="false" DefPriority="99"
79  LatentStyleCount="371">
80  <w:LsdException Locked="false" Priority="0" QFormat="true" Name="Normal"/>
81  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 1"/>
82  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 2"/>
83  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 3"/>
84  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 4"/>
85  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 5"/>
86  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
87   UnhideWhenUsed="true" QFormat="true" Name="heading 6"/>
88  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
89   UnhideWhenUsed="true" QFormat="true" Name="heading 7"/>
90  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
91   UnhideWhenUsed="true" QFormat="true" Name="heading 8"/>
92  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
93   UnhideWhenUsed="true" QFormat="true" Name="heading 9"/>
94  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
95   Name="index 1"/>
96  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
97   Name="index 2"/>
98  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
99   Name="index 3"/>
100  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
101   Name="index 4"/>
102  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
103   Name="index 5"/>
104  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
105   Name="index 6"/>
106  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
107   Name="index 7"/>
108  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
109   Name="index 8"/>
110  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
111   Name="index 9"/>
112  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
113   UnhideWhenUsed="true" Name="toc 1"/>
114  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
115   UnhideWhenUsed="true" Name="toc 2"/>
116  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
117   UnhideWhenUsed="true" Name="toc 3"/>
118  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
119   UnhideWhenUsed="true" Name="toc 4"/>
120  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
121   UnhideWhenUsed="true" Name="toc 5"/>
122  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
123   UnhideWhenUsed="true" Name="toc 6"/>
124  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
125   UnhideWhenUsed="true" Name="toc 7"/>
126  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
127   UnhideWhenUsed="true" Name="toc 8"/>
128  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
129   UnhideWhenUsed="true" Name="toc 9"/>
130  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
131   Name="Normal Indent"/>
132  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
133   Name="footnote text"/>
134  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
135   Name="annotation text"/>
136  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
137   Name="header"/>
138  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
139   Name="footer"/>
140  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
141   Name="index heading"/>
142  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
143   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
144  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
145   Name="table of figures"/>
146  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
147   Name="envelope address"/>
148  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
149   Name="envelope return"/>
150  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
151   Name="footnote reference"/>
152  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
153   Name="annotation reference"/>
154  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
155   Name="line number"/>
156  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
157   Name="page number"/>
158  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
159   Name="endnote reference"/>
160  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
161   Name="endnote text"/>
162  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
163   Name="table of authorities"/>
164  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
165   Name="macro"/>
166  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
167   Name="toa heading"/>
168  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
169   Name="List"/>
170  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
171   Name="List Bullet"/>
172  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
173   Name="List Number"/>
174  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
175   Name="List 2"/>
176  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
177   Name="List 3"/>
178  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
179   Name="List 4"/>
180  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
181   Name="List 5"/>
182  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
183   Name="List Bullet 2"/>
184  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
185   Name="List Bullet 3"/>
186  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
187   Name="List Bullet 4"/>
188  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
189   Name="List Bullet 5"/>
190  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
191   Name="List Number 2"/>
192  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
193   Name="List Number 3"/>
194  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
195   Name="List Number 4"/>
196  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
197   Name="List Number 5"/>
198  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
199  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
200   Name="Closing"/>
201  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
202   Name="Signature"/>
203  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
204   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
205  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
206   Name="Body Text"/>
207  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
208   Name="Body Text Indent"/>
209  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
210   Name="List Continue"/>
211  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
212   Name="List Continue 2"/>
213  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
214   Name="List Continue 3"/>
215  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
216   Name="List Continue 4"/>
217  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
218   Name="List Continue 5"/>
219  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
220   Name="Message Header"/>
221  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
222  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
223   Name="Salutation"/>
224  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
225   Name="Date"/>
226  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
227   Name="Body Text First Indent"/>
228  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
229   Name="Body Text First Indent 2"/>
230  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
231   Name="Note Heading"/>
232  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
233   Name="Body Text 2"/>
234  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
235   Name="Body Text 3"/>
236  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
237   Name="Body Text Indent 2"/>
238  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
239   Name="Body Text Indent 3"/>
240  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
241   Name="Block Text"/>
242  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
243   Name="Hyperlink"/>
244  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
245   Name="FollowedHyperlink"/>
246  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
247  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
248  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
249   Name="Document Map"/>
250  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
251   Name="Plain Text"/>
252  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
253   Name="E-mail Signature"/>
254  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
255   Name="HTML Top of Form"/>
256  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
257   Name="HTML Bottom of Form"/>
258  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
259   Name="Normal (Web)"/>
260  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
261   Name="HTML Acronym"/>
262  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
263   Name="HTML Address"/>
264  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
265   Name="HTML Cite"/>
266  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
267   Name="HTML Code"/>
268  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
269   Name="HTML Definition"/>
270  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
271   Name="HTML Keyboard"/>
272  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
273   Name="HTML Preformatted"/>
274  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
275   Name="HTML Sample"/>
276  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
277   Name="HTML Typewriter"/>
278  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
279   Name="HTML Variable"/>
280  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
281   Name="Normal Table"/>
282  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
283   Name="annotation subject"/>
284  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
285   Name="No List"/>
286  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
287   Name="Outline List 1"/>
288  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
289   Name="Outline List 2"/>
290  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
291   Name="Outline List 3"/>
292  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
293   Name="Table Simple 1"/>
294  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
295   Name="Table Simple 2"/>
296  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
297   Name="Table Simple 3"/>
298  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
299   Name="Table Classic 1"/>
300  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
301   Name="Table Classic 2"/>
302  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
303   Name="Table Classic 3"/>
304  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
305   Name="Table Classic 4"/>
306  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
307   Name="Table Colorful 1"/>
308  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
309   Name="Table Colorful 2"/>
310  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
311   Name="Table Colorful 3"/>
312  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
313   Name="Table Columns 1"/>
314  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
315   Name="Table Columns 2"/>
316  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
317   Name="Table Columns 3"/>
318  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
319   Name="Table Columns 4"/>
320  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
321   Name="Table Columns 5"/>
322  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
323   Name="Table Grid 1"/>
324  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
325   Name="Table Grid 2"/>
326  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
327   Name="Table Grid 3"/>
328  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
329   Name="Table Grid 4"/>
330  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
331   Name="Table Grid 5"/>
332  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
333   Name="Table Grid 6"/>
334  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
335   Name="Table Grid 7"/>
336  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
337   Name="Table Grid 8"/>
338  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
339   Name="Table List 1"/>
340  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
341   Name="Table List 2"/>
342  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
343   Name="Table List 3"/>
344  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
345   Name="Table List 4"/>
346  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
347   Name="Table List 5"/>
348  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
349   Name="Table List 6"/>
350  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
351   Name="Table List 7"/>
352  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
353   Name="Table List 8"/>
354  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
355   Name="Table 3D effects 1"/>
356  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
357   Name="Table 3D effects 2"/>
358  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
359   Name="Table 3D effects 3"/>
360  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
361   Name="Table Contemporary"/>
362  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
363   Name="Table Elegant"/>
364  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
365   Name="Table Professional"/>
366  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
367   Name="Table Subtle 1"/>
368  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
369   Name="Table Subtle 2"/>
370  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
371   Name="Table Web 1"/>
372  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
373   Name="Table Web 2"/>
374  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
375   Name="Table Web 3"/>
376  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
377   Name="Balloon Text"/>
378  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
379  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
380   Name="Table Theme"/>
381  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
382  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
383  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
384  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
385  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
386  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
387  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
388  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
389  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
390  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
391  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
392  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
393  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
394  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
395  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
396  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
397  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
398  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
399  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
400  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
401  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
402  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
403  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
404  <w:LsdException Locked="false" Priority="34" QFormat="true"
405   Name="List Paragraph"/>
406  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
407  <w:LsdException Locked="false" Priority="30" QFormat="true"
408   Name="Intense Quote"/>
409  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
410  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
411  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
412  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
413  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
414  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
415  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
416  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
417  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
418  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
419  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
420  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
421  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
422  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
487  <w:LsdException Locked="false" Priority="19" QFormat="true"
488   Name="Subtle Emphasis"/>
489  <w:LsdException Locked="false" Priority="21" QFormat="true"
490   Name="Intense Emphasis"/>
491  <w:LsdException Locked="false" Priority="31" QFormat="true"
492   Name="Subtle Reference"/>
493  <w:LsdException Locked="false" Priority="32" QFormat="true"
494   Name="Intense Reference"/>
495  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
496  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
497   UnhideWhenUsed="true" Name="Bibliography"/>
498  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
499   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
500  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
501  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
502  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
503  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
504  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
505  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
506  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
507  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
508  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
509  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
510  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
511  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
512  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
513  <w:LsdException Locked="false" Priority="46"
514   Name="Grid Table 1 Light Accent 1"/>
515  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
516  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
517  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
518  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
519  <w:LsdException Locked="false" Priority="51"
520   Name="Grid Table 6 Colorful Accent 1"/>
521  <w:LsdException Locked="false" Priority="52"
522   Name="Grid Table 7 Colorful Accent 1"/>
523  <w:LsdException Locked="false" Priority="46"
524   Name="Grid Table 1 Light Accent 2"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
529  <w:LsdException Locked="false" Priority="51"
530   Name="Grid Table 6 Colorful Accent 2"/>
531  <w:LsdException Locked="false" Priority="52"
532   Name="Grid Table 7 Colorful Accent 2"/>
533  <w:LsdException Locked="false" Priority="46"
534   Name="Grid Table 1 Light Accent 3"/>
535  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
536  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
537  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
538  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
539  <w:LsdException Locked="false" Priority="51"
540   Name="Grid Table 6 Colorful Accent 3"/>
541  <w:LsdException Locked="false" Priority="52"
542   Name="Grid Table 7 Colorful Accent 3"/>
543  <w:LsdException Locked="false" Priority="46"
544   Name="Grid Table 1 Light Accent 4"/>
545  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
546  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
547  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
548  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
549  <w:LsdException Locked="false" Priority="51"
550   Name="Grid Table 6 Colorful Accent 4"/>
551  <w:LsdException Locked="false" Priority="52"
552   Name="Grid Table 7 Colorful Accent 4"/>
553  <w:LsdException Locked="false" Priority="46"
554   Name="Grid Table 1 Light Accent 5"/>
555  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
556  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
557  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
558  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
559  <w:LsdException Locked="false" Priority="51"
560   Name="Grid Table 6 Colorful Accent 5"/>
561  <w:LsdException Locked="false" Priority="52"
562   Name="Grid Table 7 Colorful Accent 5"/>
563  <w:LsdException Locked="false" Priority="46"
564   Name="Grid Table 1 Light Accent 6"/>
565  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
566  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
567  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
568  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
569  <w:LsdException Locked="false" Priority="51"
570   Name="Grid Table 6 Colorful Accent 6"/>
571  <w:LsdException Locked="false" Priority="52"
572   Name="Grid Table 7 Colorful Accent 6"/>
573  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
574  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
575  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
576  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
577  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
578  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
579  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
580  <w:LsdException Locked="false" Priority="46"
581   Name="List Table 1 Light Accent 1"/>
582  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
583  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
584  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
585  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
586  <w:LsdException Locked="false" Priority="51"
587   Name="List Table 6 Colorful Accent 1"/>
588  <w:LsdException Locked="false" Priority="52"
589   Name="List Table 7 Colorful Accent 1"/>
590  <w:LsdException Locked="false" Priority="46"
591   Name="List Table 1 Light Accent 2"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
596  <w:LsdException Locked="false" Priority="51"
597   Name="List Table 6 Colorful Accent 2"/>
598  <w:LsdException Locked="false" Priority="52"
599   Name="List Table 7 Colorful Accent 2"/>
600  <w:LsdException Locked="false" Priority="46"
601   Name="List Table 1 Light Accent 3"/>
602  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
603  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
604  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
605  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
606  <w:LsdException Locked="false" Priority="51"
607   Name="List Table 6 Colorful Accent 3"/>
608  <w:LsdException Locked="false" Priority="52"
609   Name="List Table 7 Colorful Accent 3"/>
610  <w:LsdException Locked="false" Priority="46"
611   Name="List Table 1 Light Accent 4"/>
612  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
613  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
614  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
615  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
616  <w:LsdException Locked="false" Priority="51"
617   Name="List Table 6 Colorful Accent 4"/>
618  <w:LsdException Locked="false" Priority="52"
619   Name="List Table 7 Colorful Accent 4"/>
620  <w:LsdException Locked="false" Priority="46"
621   Name="List Table 1 Light Accent 5"/>
622  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
623  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
624  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
625  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
626  <w:LsdException Locked="false" Priority="51"
627   Name="List Table 6 Colorful Accent 5"/>
628  <w:LsdException Locked="false" Priority="52"
629   Name="List Table 7 Colorful Accent 5"/>
630  <w:LsdException Locked="false" Priority="46"
631   Name="List Table 1 Light Accent 6"/>
632  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
633  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
634  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
635  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
636  <w:LsdException Locked="false" Priority="51"
637   Name="List Table 6 Colorful Accent 6"/>
638  <w:LsdException Locked="false" Priority="52"
639   Name="List Table 7 Colorful Accent 6"/>
640 </w:LatentStyles>
641</xml><![endif]-->
642<style>
643<!--
644 /* Font Definitions */
645 @font-face
646        {font-family:Calibri;
647        panose-1:2 15 5 2 2 2 4 3 2 4;
648        mso-font-charset:0;
649        mso-generic-font-family:swiss;
650        mso-font-pitch:variable;
651        mso-font-signature:-536870145 1073786111 1 0 415 0;}
652@font-face
653        {font-family:Cambria;
654        panose-1:2 4 5 3 5 4 6 3 2 4;
655        mso-font-charset:0;
656        mso-generic-font-family:roman;
657        mso-font-pitch:variable;
658        mso-font-signature:-536870145 1073743103 0 0 415 0;}
659@font-face
660        {font-family:Tahoma;
661        panose-1:2 11 6 4 3 5 4 4 2 4;
662        mso-font-charset:0;
663        mso-generic-font-family:swiss;
664        mso-font-pitch:variable;
665        mso-font-signature:-520081665 -1073717157 41 0 66047 0;}
666 /* Style Definitions */
667 p.MsoNormal, li.MsoNormal, div.MsoNormal
668        {mso-style-unhide:no;
669        mso-style-qformat:yes;
670        mso-style-parent:"";
671        margin:0in;
672        margin-bottom:.0001pt;
673        mso-pagination:widow-orphan;
674        font-size:12.0pt;
675        font-family:"Times New Roman",serif;
676        mso-fareast-font-family:"Times New Roman";
677        mso-fareast-theme-font:minor-fareast;}
678h1
679        {mso-style-priority:9;
680        mso-style-unhide:no;
681        mso-style-qformat:yes;
682        mso-style-link:"Heading 1 Char";
683        mso-margin-top-alt:auto;
684        margin-right:0in;
685        mso-margin-bottom-alt:auto;
686        margin-left:0in;
687        mso-pagination:widow-orphan;
688        mso-outline-level:1;
689        font-size:24.0pt;
690        font-family:"Times New Roman",serif;
691        mso-fareast-font-family:"Times New Roman";
692        mso-fareast-theme-font:minor-fareast;
693        font-weight:bold;}
694h2
695        {mso-style-priority:9;
696        mso-style-unhide:no;
697        mso-style-qformat:yes;
698        mso-style-link:"Heading 2 Char";
699        mso-margin-top-alt:auto;
700        margin-right:0in;
701        mso-margin-bottom-alt:auto;
702        margin-left:0in;
703        mso-pagination:widow-orphan;
704        mso-outline-level:2;
705        font-size:18.0pt;
706        font-family:"Times New Roman",serif;
707        mso-fareast-font-family:"Times New Roman";
708        mso-fareast-theme-font:minor-fareast;
709        font-weight:bold;}
710h3
711        {mso-style-priority:9;
712        mso-style-unhide:no;
713        mso-style-qformat:yes;
714        mso-style-link:"Heading 3 Char";
715        mso-margin-top-alt:auto;
716        margin-right:0in;
717        mso-margin-bottom-alt:auto;
718        margin-left:0in;
719        mso-pagination:widow-orphan;
720        mso-outline-level:3;
721        font-size:13.5pt;
722        font-family:"Times New Roman",serif;
723        mso-fareast-font-family:"Times New Roman";
724        mso-fareast-theme-font:minor-fareast;
725        font-weight:bold;}
726h4
727        {mso-style-priority:9;
728        mso-style-unhide:no;
729        mso-style-qformat:yes;
730        mso-style-link:"Heading 4 Char";
731        margin-top:10.0pt;
732        margin-right:0in;
733        margin-bottom:0in;
734        margin-left:0in;
735        margin-bottom:.0001pt;
736        mso-pagination:widow-orphan;
737        page-break-after:avoid;
738        mso-outline-level:4;
739        font-size:13.0pt;
740        font-family:"Cambria",serif;
741        mso-fareast-font-family:"Times New Roman";
742        mso-fareast-theme-font:minor-fareast;
743        mso-bidi-font-family:"Times New Roman";
744        color:#4F81BD;
745        font-weight:bold;
746        font-style:italic;}
747h5
748        {mso-style-priority:9;
749        mso-style-unhide:no;
750        mso-style-qformat:yes;
751        mso-style-link:"Heading 5 Char";
752        mso-margin-top-alt:auto;
753        margin-right:0in;
754        mso-margin-bottom-alt:auto;
755        margin-left:0in;
756        mso-pagination:widow-orphan;
757        mso-outline-level:5;
758        font-size:12.0pt;
759        font-family:"Times New Roman",serif;
760        mso-fareast-font-family:"Times New Roman";
761        mso-fareast-theme-font:minor-fareast;
762        color:#4F4FFF;
763        font-weight:bold;}
764p.MsoTitle, li.MsoTitle, div.MsoTitle
765        {mso-style-noshow:yes;
766        mso-style-priority:10;
767        mso-style-unhide:no;
768        mso-style-qformat:yes;
769        mso-style-link:"Title Char";
770        margin-top:0in;
771        margin-right:0in;
772        margin-bottom:15.0pt;
773        margin-left:0in;
774        mso-pagination:widow-orphan;
775        font-size:26.0pt;
776        font-family:"Cambria",serif;
777        mso-fareast-font-family:"Times New Roman";
778        mso-fareast-theme-font:minor-fareast;
779        mso-bidi-font-family:"Times New Roman";
780        color:#17365D;
781        letter-spacing:.25pt;}
782a:link, span.MsoHyperlink
783        {mso-style-noshow:yes;
784        mso-style-priority:99;
785        color:blue;
786        text-decoration:underline;
787        text-underline:single;}
788a:visited, span.MsoHyperlinkFollowed
789        {mso-style-noshow:yes;
790        mso-style-priority:99;
791        color:purple;
792        text-decoration:underline;
793        text-underline:single;}
794p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
795        {mso-style-noshow:yes;
796        mso-style-priority:99;
797        mso-style-link:"Document Map Char";
798        margin:0in;
799        margin-bottom:.0001pt;
800        mso-pagination:widow-orphan;
801        font-size:8.0pt;
802        font-family:"Tahoma",sans-serif;
803        mso-fareast-font-family:"Times New Roman";
804        mso-fareast-theme-font:minor-fareast;}
805p
806        {mso-style-noshow:yes;
807        mso-style-priority:99;
808        mso-margin-top-alt:auto;
809        margin-right:0in;
810        mso-margin-bottom-alt:auto;
811        margin-left:0in;
812        mso-pagination:widow-orphan;
813        font-size:12.0pt;
814        font-family:"Times New Roman",serif;
815        mso-fareast-font-family:"Times New Roman";
816        mso-fareast-theme-font:minor-fareast;}
817pre
818        {mso-style-noshow:yes;
819        mso-style-priority:99;
820        mso-style-link:"HTML Preformatted Char";
821        margin:0in;
822        margin-bottom:.0001pt;
823        mso-pagination:widow-orphan;
824        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;
825        font-size:10.0pt;
826        font-family:"Courier New";
827        mso-fareast-font-family:"Times New Roman";
828        mso-fareast-theme-font:minor-fareast;}
829p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
830        {mso-style-noshow:yes;
831        mso-style-priority:99;
832        mso-style-link:"Balloon Text Char";
833        margin:0in;
834        margin-bottom:.0001pt;
835        mso-pagination:widow-orphan;
836        font-size:8.0pt;
837        font-family:"Tahoma",sans-serif;
838        mso-fareast-font-family:"Times New Roman";
839        mso-fareast-theme-font:minor-fareast;}
840span.MsoPlaceholderText
841        {mso-style-noshow:yes;
842        mso-style-priority:99;
843        mso-style-unhide:no;
844        color:gray;}
845p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
846        {mso-style-noshow:yes;
847        mso-style-priority:1;
848        mso-style-unhide:no;
849        mso-style-qformat:yes;
850        margin:0in;
851        margin-bottom:.0001pt;
852        mso-pagination:widow-orphan;
853        font-size:12.0pt;
854        font-family:"Times New Roman",serif;
855        mso-fareast-font-family:"Times New Roman";
856        mso-fareast-theme-font:minor-fareast;}
857p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
858        {mso-style-noshow:yes;
859        mso-style-priority:34;
860        mso-style-unhide:no;
861        mso-style-qformat:yes;
862        margin-top:0in;
863        margin-right:0in;
864        margin-bottom:0in;
865        margin-left:.5in;
866        margin-bottom:.0001pt;
867        mso-pagination:widow-orphan;
868        font-size:12.0pt;
869        font-family:"Times New Roman",serif;
870        mso-fareast-font-family:"Times New Roman";
871        mso-fareast-theme-font:minor-fareast;}
872span.MsoIntenseReference
873        {mso-style-priority:32;
874        mso-style-unhide:no;
875        mso-style-qformat:yes;
876        font-variant:small-caps;
877        color:#C0504D;
878        letter-spacing:.25pt;
879        font-weight:bold;
880        text-decoration:underline;
881        text-underline:single;}
882span.Heading1Char
883        {mso-style-name:"Heading 1 Char";
884        mso-style-priority:9;
885        mso-style-unhide:no;
886        mso-style-locked:yes;
887        mso-style-link:"Heading 1";
888        font-family:"Times New Roman",serif;
889        mso-ascii-font-family:"Times New Roman";
890        mso-hansi-font-family:"Times New Roman";
891        mso-bidi-font-family:"Times New Roman";
892        font-weight:bold;}
893span.Heading2Char
894        {mso-style-name:"Heading 2 Char";
895        mso-style-noshow:yes;
896        mso-style-priority:9;
897        mso-style-unhide:no;
898        mso-style-locked:yes;
899        mso-style-link:"Heading 2";
900        font-family:"Times New Roman",serif;
901        mso-ascii-font-family:"Times New Roman";
902        mso-hansi-font-family:"Times New Roman";
903        mso-bidi-font-family:"Times New Roman";
904        font-weight:bold;}
905span.Heading3Char
906        {mso-style-name:"Heading 3 Char";
907        mso-style-noshow:yes;
908        mso-style-priority:9;
909        mso-style-unhide:no;
910        mso-style-locked:yes;
911        mso-style-link:"Heading 3";
912        font-family:"Times New Roman",serif;
913        mso-ascii-font-family:"Times New Roman";
914        mso-hansi-font-family:"Times New Roman";
915        mso-bidi-font-family:"Times New Roman";
916        font-weight:bold;}
917span.Heading4Char
918        {mso-style-name:"Heading 4 Char";
919        mso-style-noshow:yes;
920        mso-style-priority:9;
921        mso-style-unhide:no;
922        mso-style-locked:yes;
923        mso-style-link:"Heading 4";
924        font-family:"Cambria",serif;
925        mso-ascii-font-family:Cambria;
926        mso-hansi-font-family:Cambria;
927        color:#4F81BD;
928        font-weight:bold;
929        font-style:italic;}
930span.Heading5Char
931        {mso-style-name:"Heading 5 Char";
932        mso-style-noshow:yes;
933        mso-style-priority:9;
934        mso-style-unhide:no;
935        mso-style-locked:yes;
936        mso-style-link:"Heading 5";
937        font-family:"Times New Roman",serif;
938        mso-ascii-font-family:"Times New Roman";
939        mso-hansi-font-family:"Times New Roman";
940        mso-bidi-font-family:"Times New Roman";
941        color:#4F4FFF;
942        font-weight:bold;}
943span.HTMLPreformattedChar
944        {mso-style-name:"HTML Preformatted Char";
945        mso-style-noshow:yes;
946        mso-style-priority:99;
947        mso-style-unhide:no;
948        mso-style-locked:yes;
949        mso-style-link:"HTML Preformatted";
950        font-family:"Courier New";
951        mso-ascii-font-family:"Courier New";
952        mso-hansi-font-family:"Courier New";
953        mso-bidi-font-family:"Courier New";}
954p.msonormal0, li.msonormal0, div.msonormal0
955        {mso-style-name:msonormal;
956        mso-style-noshow:yes;
957        mso-style-priority:99;
958        mso-style-unhide:no;
959        mso-margin-top-alt:auto;
960        margin-right:0in;
961        mso-margin-bottom-alt:auto;
962        margin-left:0in;
963        mso-pagination:widow-orphan;
964        font-size:12.0pt;
965        font-family:"Times New Roman",serif;
966        mso-fareast-font-family:"Times New Roman";
967        mso-fareast-theme-font:minor-fareast;}
968span.TitleChar
969        {mso-style-name:"Title Char";
970        mso-style-priority:10;
971        mso-style-unhide:no;
972        mso-style-locked:yes;
973        mso-style-link:Title;
974        font-family:"Cambria",serif;
975        mso-ascii-font-family:Cambria;
976        mso-hansi-font-family:Cambria;
977        color:#17365D;
978        letter-spacing:.25pt;}
979span.DocumentMapChar
980        {mso-style-name:"Document Map Char";
981        mso-style-noshow:yes;
982        mso-style-priority:99;
983        mso-style-unhide:no;
984        mso-style-locked:yes;
985        mso-style-link:"Document Map";
986        font-family:"Tahoma",sans-serif;
987        mso-ascii-font-family:Tahoma;
988        mso-hansi-font-family:Tahoma;
989        mso-bidi-font-family:Tahoma;}
990span.BalloonTextChar
991        {mso-style-name:"Balloon Text Char";
992        mso-style-noshow:yes;
993        mso-style-priority:99;
994        mso-style-unhide:no;
995        mso-style-locked:yes;
996        mso-style-link:"Balloon Text";
997        font-family:"Tahoma",sans-serif;
998        mso-ascii-font-family:Tahoma;
999        mso-hansi-font-family:Tahoma;
1000        mso-bidi-font-family:Tahoma;}
1001p.msotitlecxspfirst, li.msotitlecxspfirst, div.msotitlecxspfirst
1002        {mso-style-name:msotitlecxspfirst;
1003        mso-style-noshow:yes;
1004        mso-style-priority:99;
1005        mso-style-unhide:no;
1006        margin:0in;
1007        margin-bottom:.0001pt;
1008        mso-pagination:widow-orphan;
1009        font-size:26.0pt;
1010        font-family:"Cambria",serif;
1011        mso-fareast-font-family:"Times New Roman";
1012        mso-fareast-theme-font:minor-fareast;
1013        mso-bidi-font-family:"Times New Roman";
1014        color:#17365D;
1015        letter-spacing:.25pt;}
1016p.msotitlecxspmiddle, li.msotitlecxspmiddle, div.msotitlecxspmiddle
1017        {mso-style-name:msotitlecxspmiddle;
1018        mso-style-noshow:yes;
1019        mso-style-priority:99;
1020        mso-style-unhide:no;
1021        margin:0in;
1022        margin-bottom:.0001pt;
1023        mso-pagination:widow-orphan;
1024        font-size:26.0pt;
1025        font-family:"Cambria",serif;
1026        mso-fareast-font-family:"Times New Roman";
1027        mso-fareast-theme-font:minor-fareast;
1028        mso-bidi-font-family:"Times New Roman";
1029        color:#17365D;
1030        letter-spacing:.25pt;}
1031p.msotitlecxsplast, li.msotitlecxsplast, div.msotitlecxsplast
1032        {mso-style-name:msotitlecxsplast;
1033        mso-style-noshow:yes;
1034        mso-style-priority:99;
1035        mso-style-unhide:no;
1036        margin-top:0in;
1037        margin-right:0in;
1038        margin-bottom:15.0pt;
1039        margin-left:0in;
1040        mso-pagination:widow-orphan;
1041        font-size:26.0pt;
1042        font-family:"Cambria",serif;
1043        mso-fareast-font-family:"Times New Roman";
1044        mso-fareast-theme-font:minor-fareast;
1045        mso-bidi-font-family:"Times New Roman";
1046        color:#17365D;
1047        letter-spacing:.25pt;}
1048p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
1049        {mso-style-name:msolistparagraphcxspfirst;
1050        mso-style-noshow:yes;
1051        mso-style-priority:99;
1052        mso-style-unhide:no;
1053        margin-top:0in;
1054        margin-right:0in;
1055        margin-bottom:0in;
1056        margin-left:.5in;
1057        margin-bottom:.0001pt;
1058        mso-pagination:widow-orphan;
1059        font-size:12.0pt;
1060        font-family:"Times New Roman",serif;
1061        mso-fareast-font-family:"Times New Roman";
1062        mso-fareast-theme-font:minor-fareast;}
1063p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
1064        {mso-style-name:msolistparagraphcxspmiddle;
1065        mso-style-noshow:yes;
1066        mso-style-priority:99;
1067        mso-style-unhide:no;
1068        margin-top:0in;
1069        margin-right:0in;
1070        margin-bottom:0in;
1071        margin-left:.5in;
1072        margin-bottom:.0001pt;
1073        mso-pagination:widow-orphan;
1074        font-size:12.0pt;
1075        font-family:"Times New Roman",serif;
1076        mso-fareast-font-family:"Times New Roman";
1077        mso-fareast-theme-font:minor-fareast;}
1078p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
1079        {mso-style-name:msolistparagraphcxsplast;
1080        mso-style-noshow:yes;
1081        mso-style-priority:99;
1082        mso-style-unhide:no;
1083        margin-top:0in;
1084        margin-right:0in;
1085        margin-bottom:0in;
1086        margin-left:.5in;
1087        margin-bottom:.0001pt;
1088        mso-pagination:widow-orphan;
1089        font-size:12.0pt;
1090        font-family:"Times New Roman",serif;
1091        mso-fareast-font-family:"Times New Roman";
1092        mso-fareast-theme-font:minor-fareast;}
1093p.msochpdefault, li.msochpdefault, div.msochpdefault
1094        {mso-style-name:msochpdefault;
1095        mso-style-noshow:yes;
1096        mso-style-priority:99;
1097        mso-style-unhide:no;
1098        mso-margin-top-alt:auto;
1099        margin-right:0in;
1100        mso-margin-bottom-alt:auto;
1101        margin-left:0in;
1102        mso-pagination:widow-orphan;
1103        font-size:10.0pt;
1104        font-family:"Calibri",sans-serif;
1105        mso-fareast-font-family:"Times New Roman";
1106        mso-fareast-theme-font:minor-fareast;
1107        mso-bidi-font-family:Calibri;}
1108span.SpellE
1109        {mso-style-name:"";
1110        mso-spl-e:yes;}
1111span.GramE
1112        {mso-style-name:"";
1113        mso-gram-e:yes;}
1114.MsoChpDefault
1115        {mso-style-type:export-only;
1116        mso-default-props:yes;
1117        font-size:10.0pt;
1118        mso-ansi-font-size:10.0pt;
1119        mso-bidi-font-size:10.0pt;
1120        font-family:"Calibri",sans-serif;
1121        mso-ascii-font-family:Calibri;
1122        mso-hansi-font-family:Calibri;
1123        mso-bidi-font-family:Calibri;}
1124@page WordSection1
1125        {size:8.5in 11.0in;
1126        margin:1.0in 1.0in 1.0in 1.0in;
1127        mso-header-margin:.5in;
1128        mso-footer-margin:.5in;
1129        mso-paper-source:0;}
1130div.WordSection1
1131        {page:WordSection1;}
1132 /* List Definitions */
1133 @list l0
1134        {mso-list-id:608973138;
1135        mso-list-type:hybrid;
1136        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1137@list l0:level1
1138        {mso-level-tab-stop:none;
1139        mso-level-number-position:left;
1140        text-indent:-.25in;}
1141@list l0:level2
1142        {mso-level-number-format:alpha-lower;
1143        mso-level-tab-stop:none;
1144        mso-level-number-position:left;
1145        text-indent:-.25in;}
1146@list l0:level3
1147        {mso-level-number-format:roman-lower;
1148        mso-level-tab-stop:none;
1149        mso-level-number-position:right;
1150        text-indent:-9.0pt;}
1151@list l0:level4
1152        {mso-level-tab-stop:none;
1153        mso-level-number-position:left;
1154        text-indent:-.25in;}
1155@list l0:level5
1156        {mso-level-number-format:alpha-lower;
1157        mso-level-tab-stop:none;
1158        mso-level-number-position:left;
1159        text-indent:-.25in;}
1160@list l0:level6
1161        {mso-level-number-format:roman-lower;
1162        mso-level-tab-stop:none;
1163        mso-level-number-position:right;
1164        text-indent:-9.0pt;}
1165@list l0:level7
1166        {mso-level-tab-stop:none;
1167        mso-level-number-position:left;
1168        text-indent:-.25in;}
1169@list l0:level8
1170        {mso-level-number-format:alpha-lower;
1171        mso-level-tab-stop:none;
1172        mso-level-number-position:left;
1173        text-indent:-.25in;}
1174@list l0:level9
1175        {mso-level-number-format:roman-lower;
1176        mso-level-tab-stop:none;
1177        mso-level-number-position:right;
1178        text-indent:-9.0pt;}
1179@list l1
1180        {mso-list-id:1022125565;
1181        mso-list-type:hybrid;
1182        mso-list-template-ids:-482838388 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1183@list l1:level1
1184        {mso-level-tab-stop:none;
1185        mso-level-number-position:left;
1186        margin-left:1.0in;
1187        text-indent:-.25in;}
1188@list l1:level2
1189        {mso-level-number-format:alpha-lower;
1190        mso-level-tab-stop:none;
1191        mso-level-number-position:left;
1192        margin-left:1.5in;
1193        text-indent:-.25in;}
1194@list l1:level3
1195        {mso-level-number-format:roman-lower;
1196        mso-level-tab-stop:none;
1197        mso-level-number-position:right;
1198        margin-left:2.0in;
1199        text-indent:-9.0pt;}
1200@list l1:level4
1201        {mso-level-tab-stop:none;
1202        mso-level-number-position:left;
1203        margin-left:2.5in;
1204        text-indent:-.25in;}
1205@list l1:level5
1206        {mso-level-number-format:alpha-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:left;
1209        margin-left:3.0in;
1210        text-indent:-.25in;}
1211@list l1:level6
1212        {mso-level-number-format:roman-lower;
1213        mso-level-tab-stop:none;
1214        mso-level-number-position:right;
1215        margin-left:3.5in;
1216        text-indent:-9.0pt;}
1217@list l1:level7
1218        {mso-level-tab-stop:none;
1219        mso-level-number-position:left;
1220        margin-left:4.0in;
1221        text-indent:-.25in;}
1222@list l1:level8
1223        {mso-level-number-format:alpha-lower;
1224        mso-level-tab-stop:none;
1225        mso-level-number-position:left;
1226        margin-left:4.5in;
1227        text-indent:-.25in;}
1228@list l1:level9
1229        {mso-level-number-format:roman-lower;
1230        mso-level-tab-stop:none;
1231        mso-level-number-position:right;
1232        margin-left:5.0in;
1233        text-indent:-9.0pt;}
1234ol
1235        {margin-bottom:0in;}
1236ul
1237        {margin-bottom:0in;}
1238-->
1239</style>
1240<!--[if gte mso 10]>
1241<style>
1242 /* Style Definitions */
1243 table.MsoNormalTable
1244        {mso-style-name:"Table Normal";
1245        mso-tstyle-rowband-size:0;
1246        mso-tstyle-colband-size:0;
1247        mso-style-noshow:yes;
1248        mso-style-priority:99;
1249        mso-style-parent:"";
1250        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1251        mso-para-margin:0in;
1252        mso-para-margin-bottom:.0001pt;
1253        mso-pagination:widow-orphan;
1254        font-size:10.0pt;
1255        font-family:"Calibri",sans-serif;}
1256</style>
1257<![endif]--><!--[if gte mso 9]><xml>
1258 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1259</xml><![endif]--><!--[if gte mso 9]><xml>
1260 <o:shapelayout v:ext="edit">
1261  <o:idmap v:ext="edit" data="1"/>
1262 </o:shapelayout></xml><![endif]-->
1263</head>
1264
1265<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1266
1267<div class=WordSection1>
1268
1269<h1><span style='mso-fareast-font-family:"Times New Roman"'>MC/SA in GSAS-II<o:p></o:p></span></h1>
1270
1271<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
1272
1273<p class=MsoNormal>In these exercises you will use GSAS-II to solve the
1274structures of 3-aminoquinoline and &#945;-d-lactose monohydrate from powder
1275diffraction data via Monte Carlo/Simulated Annealing (MC/SA). The data sets were
1276kindly provided by Peter Stephens (SUNY <span class=SpellE>StonyBrook</span>)
1277and were originally collected on NSLS beam line X3b1. The MC/SA technique is
1278needed in these cases because as you will see the data does not extend very far
1279in 2&#920; so one cannot use charge flipping to solve them. The steps for each
1280begin with peak selection and fitting, then indexing to identify the lattice
1281parameters. A Pawley refinement is used to obtain a set of structure factors
1282needed for the MC/SA runs. We will use previously developed models for the two
1283molecules; I used the freeware program Avogadro (<a
1284href="http://avogadro.cc/wiki/Main_Page">http://avogadro.cc/wiki/Main_Page</a>)
1285to create them.</p>
1286
1287<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1288
1289<h2>Step 1. Import powder data for 3-aminoquinoline</h2>
1290
1291<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1292style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1293style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>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-font-family:
1296Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
1297data file</span></b> menu item to read the data file into the current GSAS-II
1298project. Change the file directory to <span class=SpellE><b style='mso-bidi-font-weight:
1299normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1300minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1301mso-bidi-theme-font:minor-latin'>MCsimanneal</span></b></span><b
1302style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1303mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1304Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
1305style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1306mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1307minor-latin'> to find the file; you may need to change the file type to <b
1308style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
1309to find the desired file.</span></p>
1310
1311<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1312style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1313style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1314the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1315style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1316mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1317minor-latin'>Quinoli.gda</span></b></span><span style='font-family:"Calibri",sans-serif;
1318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1319Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog
1320and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1321mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1322Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1323Dialog box asking <b style='mso-bidi-font-weight:normal'><span
1324style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1325mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1326minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1327normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1328minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1329mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
1330
1331<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1332style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1333style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1334the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1335mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1336Calibri;mso-bidi-theme-font:minor-latin'>BNL-<span class=SpellE>I.instprm</span></span></b>
1337instrument parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1338normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1339minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1340mso-bidi-theme-font:minor-latin'>Open</span></b>. You’ll have to change the
1341file type to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1342"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1343minor-latin'>*.<span class=SpellE>instprm</span></span></b> (GSAS-II instrument
1344parameter file). The powder pattern will immediately appear.</p>
1345
1346<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1347 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1348 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1349 <v:stroke joinstyle="miter"/>
1350 <v:formulas>
1351  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1352  <v:f eqn="sum @0 1 0"/>
1353  <v:f eqn="sum 0 0 @1"/>
1354  <v:f eqn="prod @2 1 2"/>
1355  <v:f eqn="prod @3 21600 pixelWidth"/>
1356  <v:f eqn="prod @3 21600 pixelHeight"/>
1357  <v:f eqn="sum @0 0 1"/>
1358  <v:f eqn="prod @6 1 2"/>
1359  <v:f eqn="prod @7 21600 pixelWidth"/>
1360  <v:f eqn="sum @8 21600 0"/>
1361  <v:f eqn="prod @7 21600 pixelHeight"/>
1362  <v:f eqn="sum @10 21600 0"/>
1363 </v:formulas>
1364 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1365 <o:lock v:ext="edit" aspectratio="t"/>
1366</v:shapetype><v:shape id="Picture_x0020_28" o:spid="_x0000_i1051" type="#_x0000_t75"
1367 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1368 <v:imagedata src="MCSA%20in%20GSAS_files/image001.png" o:title=""/>
1369</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1370src="MCSA%20in%20GSAS_files/image055.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
1371
1372<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1373
1374<p class=MsoListParagraph>Notice that the pattern extends only to a minimum
1375d-spacing of ~1.81Å; this is not far enough to use charge flipping which needs
13761Å or better. </p>
1377
1378<h2>Step 2. Peak picking &amp; fitting</h2>
1379
1380<p class=MsoNormal>Next you need to select limits so that ~20 peaks are
1381selected for indexing; go to <b style='mso-bidi-font-weight:normal'><span
1382style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1383mso-hansi-theme-font:minor-latin'>Limits</span></b> and choose <b
1384style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1385mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>9-25</span></b>°
13862&#920;. Next go to <b style='mso-bidi-font-weight:normal'><span
1387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1388mso-hansi-theme-font:minor-latin'>Peak List</span></b> and pick all the peaks
1389you can see between the limits. This is most easily done by hand as the <b
1390style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1391mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Auto search</span></b>
1392routine gives a lot of spurious peaks for this rather noisy and weak data; I
1393picked 21 peaks, skipping a few very weak ones. Then use <b style='mso-bidi-font-weight:
1394normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1395minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/LSQ <span
1396class=SpellE>PeakFit</span> </span></b>to fit them. You will need to vary at
1397least <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1398mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
1399&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>
1401in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1402mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1403Parameters</span></b> along with <span class=SpellE><b style='mso-bidi-font-weight:
1404normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1405minor-latin;mso-hansi-theme-font:minor-latin'>pos</span></b></span> &amp; <span
1406class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1407"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1408minor-latin'>int</span></b></span> in the <b style='mso-bidi-font-weight:normal'><span
1409style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1410mso-hansi-theme-font:minor-latin'>Peak List</span></b> to get a reasonable fit
1411suitable for indexing.</p>
1412
1413<h2>Step 3. Indexing</h2>
1414
1415<p class=MsoNormal>Next go to <b style='mso-bidi-font-weight:normal'><span
1416style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1417mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> and do <b
1418style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1419mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1420to set up the peaks for indexing. Then go to <b style='mso-bidi-font-weight:
1421normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1422minor-latin;mso-hansi-theme-font:minor-latin'>Unit Cells List</span></b> for
1423indexing. The most likely <span class=SpellE>Bravais</span> lattice for these
1424small organic molecules is either Orthorhombic-P or Monoclinic-P; you can try
1425both and see what comes out (Hint: it’s <b style='mso-bidi-font-weight:normal'><span
1426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1427mso-hansi-theme-font:minor-latin'>Orthorhombic-P</span></b>). The correct unit
1428cell should almost immediately appear with an M20 ~200 with a=7.748, b=7.651,
1429c=12.736, Vol=755.01. NB: your solution may have a &amp; b switched. Do <b
1430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cell
1432Index/Refine/Copy Cell</span></b>; you can then try various space groups. Press
1433the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1434mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show HKL
1435positions</span></b> to see the lines with extinctions (Hint: it’s <b
1436style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1437mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>P 2<sub>1</sub>
14382<sub>1</sub> 2<sub>1</sub></span></b>). You can then do <b style='mso-bidi-font-weight:
1439normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1440minor-latin;mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b>
1441to improve the lattice parameters with M20 ~380. Finally do <b
1442style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1443mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cell
1444Index/Refine/Make new phase</span></b> to create the phase; I named it <b
1445style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1446mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>3-aminoquinoline</span></b>.</p>
1447
1448<h2>Step 4. Setup for Pawley refinement</h2>
1449
1450<p class=MsoNormal>There are a number of steps that must be done in preparation
1451for a Pawley refinement after having completed the unit cell indexing and new
1452phase creation. These cover two things: one is to prepare the powder pattern
1453(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
1454
1455<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1456style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1457style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1458<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1459mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1460in the GSAS-II data tree for the PWDR data set and expand the plot so that the
1461region at the end of the data is readily seen. This is ~37deg 2<span
1462style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:
1463"Times New Roman";mso-char-type:symbol;mso-symbol-font-family:Symbol'><span
1464style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>;
1465there is a zero point at the end that needs to be excluded. Use the right mouse
1466button and pick a point just inside the end avoiding the zero. Make a note of
1467the exact d-spacing (for me 1.8133) using the mouse cursor on the plot.</p>
1468
1469<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1470style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1471style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1472<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1473mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1474Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
1475style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1476mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
1477style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1478mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
1479profile</span></b> to recover the default values. The peak fitting done earlier
1480is over a more limited range of 2<span style='font-family:Symbol;mso-ascii-font-family:
1481"Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;
1482mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
1483Symbol'>Q</span></span> giving values that will not extrapolate well over the
1484wider range to be used in the Pawley refinement. We may refine them again
1485later.</p>
1486
1487<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1488style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1489style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1490<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1491mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
1492Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
1493normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1494minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
1495
1496<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1497style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1498style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1499to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1500mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/3-aminoquinoline</span></b>
1501to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1502"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1503minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
1504normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1505minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
1506box and enter the d-spacing (1.8133) into the <b style='mso-bidi-font-weight:
1507normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1508minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>
1509box.</p>
1510
1511<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
1512style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1513mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p>
1514
1515<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1516 id="Picture_x0020_2" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:487.5pt;
1517 height:375pt;visibility:visible;mso-wrap-style:square'>
1518 <v:imagedata src="MCSA%20in%20GSAS_files/image003.png" o:title=""/>
1519</v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
1520src="MCSA%20in%20GSAS_files/image056.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
1521
1522<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1523
1524<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1525style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1526mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
1527for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
1528style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1529mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a
1530dialog box will appear</p>
1531
1532<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1533 id="Picture_x0020_3" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:259.5pt;
1534 height:252pt;visibility:visible;mso-wrap-style:square'>
1535 <v:imagedata src="MCSA%20in%20GSAS_files/image005.png" o:title=""/>
1536</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1537src="MCSA%20in%20GSAS_files/image057.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
1538
1539<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1540
1541<p class=MsoNormal>Select either choice; the desired data set will be added to
1542this phase for analysis. The data tab now shows the new data set.</p>
1543
1544<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1545 id="Picture_x0020_30" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:359.25pt;
1546 height:375pt;visibility:visible;mso-wrap-style:square'>
1547 <v:imagedata src="MCSA%20in%20GSAS_files/image007.png" o:title=""/>
1548</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=500
1549src="MCSA%20in%20GSAS_files/image058.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
1550
1551<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1552
1553<p class=MsoNormal>This is the location for all the phase dependent parameters
1554for this histogram. Notice that it includes phase fraction, size &amp; <span
1555class=SpellE>mustrain</span> as well as preferred orientation, elastic strain
1556and extinction corrections. The <span class=SpellE>Babinet</span> correction is
1557intended for protein work where a significant region of the structure is
1558disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span>
1559surfaces and preferred orientation correction curves.</p>
1560
1561<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1562style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1563mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
1564empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
1565style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1566mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
1567makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
1568normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1569minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>.
1570The table should list reflections 0-91. Select and check the <b
1571style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1573column using the same technique you used for the peak list. </p>
1574
1575<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1576 id="Picture_x0020_5" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:337.5pt;
1577 height:225pt;visibility:visible;mso-wrap-style:square'>
1578 <v:imagedata src="MCSA%20in%20GSAS_files/image009.png" o:title=""/>
1579</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300
1580src="MCSA%20in%20GSAS_files/image059.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
1581
1582<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1583
1584<p class=MsoNormal>This completes the Pawley refinement setup; be careful that you
1585didn’t skip a step as it might not work correctly if you did.</p>
1586
1587<h2>Step 5. Pawley refinement</h2>
1588
1589<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
1590normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1591minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
1592the main GSAS-II data tree window. Before it begins a backup of the project
1593file is made; the name will be <b style='mso-bidi-font-weight:normal'><span
1594style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1595mso-hansi-theme-font:minor-latin'>aminoquinoline.bck0.gpx</span></b>. It can be
1596used to recover from a bad refinement. A progress dialog box will appear
1597showing the residual as the refinement proceeds. My refinement completed with <span
1598class=SpellE>Rwp</span> ~12.9%; a dialog box appears asking if you wish to load
1599the result. Press <b style='mso-bidi-font-weight:normal'><span
1600style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1601mso-hansi-theme-font:minor-latin'>OK</span></b>. To see the plot select the
1602PWDR line in the GSAS-II data tree (I’ve adjusted the width and height).</p>
1603
1604<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1605 id="Picture_x0020_6" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:525pt;
1606 height:450pt;visibility:visible;mso-wrap-style:square'>
1607 <v:imagedata src="MCSA%20in%20GSAS_files/image011.png" o:title=""/>
1608</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1609src="MCSA%20in%20GSAS_files/image060.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
1610
1611<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1612
1613<p class=MsoNormal>I’ve expanded the vertical scale to show the fit; it is
1614evident from examining the plot that improvement can be had by improving the
1615background model. One easy way to fit that broad hump is to add a peak to the
1616background. Go to <b style='mso-bidi-font-weight:normal'><span
1617style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1618mso-hansi-theme-font:minor-latin'>Background</span></b> and set <b
1619style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1620mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. peaks</span></b>
1621to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1622mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1</span></b>,
1623then change <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1624style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1625mso-hansi-theme-font:minor-latin'>pos</span></b></span> to <b style='mso-bidi-font-weight:
1626normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1627minor-latin;mso-hansi-theme-font:minor-latin'>19</span></b>, <span
1628class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1629"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1630minor-latin'>int</span></b></span> to <b style='mso-bidi-font-weight:normal'><span
1631style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1632mso-hansi-theme-font:minor-latin'>100000</span></b> and <b style='mso-bidi-font-weight:
1633normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1634minor-latin;mso-hansi-theme-font:minor-latin'>sig</span></b> to <b
1635style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>100000</span></b>;
1637for the peak only refine <b style='mso-bidi-font-weight:normal'><span
1638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1639mso-hansi-theme-font:minor-latin'>int</span></b>. I also set <b
1640style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1641mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
1642class=SpellE>coeff</span>.</span></b> to <b style='mso-bidi-font-weight:normal'><span
1643style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1644mso-hansi-theme-font:minor-latin'>5</span></b>; the window shows</p>
1645
1646<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1647 id="Picture_x0020_33" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:402pt;
1648 height:197.25pt;visibility:visible;mso-wrap-style:square'>
1649 <v:imagedata src="MCSA%20in%20GSAS_files/image013.png" o:title=""/>
1650</v:shape><![endif]--><![if !vml]><img border=0 width=536 height=263
1651src="MCSA%20in%20GSAS_files/image061.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
1652
1653<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1654
1655<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
1656style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1657mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; my <span
1658class=SpellE>Rwp</span> fell to ~8.5%. In <b style='mso-bidi-font-weight:normal'><span
1659style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1660mso-hansi-theme-font:minor-latin'>Background</span></b> select <span
1661class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1662"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1663minor-latin'>pos</span></b></span> &amp; <b style='mso-bidi-font-weight:normal'><span
1664style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1665mso-hansi-theme-font:minor-latin'>sig</span></b> for refinement and in <b
1666style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1668Parameters</span></b> select <b style='mso-bidi-font-weight:normal'><span
1669style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1670mso-hansi-theme-font:minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:
1671normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1672minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> for refinement; then
1673do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1674mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate
1675/Refine</span></b> again. I got Rwp~7.5% at convergence and the fit looked like</p>
1676
1677<p class=MsoNormal><span style='mso-no-proof:yes'>c<!--[if gte vml 1]><v:shape
1678 id="Picture_x0020_8" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
1679 height:450pt;visibility:visible;mso-wrap-style:square'>
1680 <v:imagedata src="MCSA%20in%20GSAS_files/image015.png" o:title=""/>
1681</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1682src="MCSA%20in%20GSAS_files/image062.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
1683
1684<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1685
1686<p class=MsoNormal>This may be good enough to try Monte Carlo/Simulated
1687Annealing.</p>
1688
1689<h2>Step 6. Setup for Monte Carlo/Simulated Annealing</h2>
1690
1691<p class=MsoNormal>The molecular structure of 3-aminoquinoline is two aromatic
1692rings with one N-substituted position and an amino side group</p>
1693
1694<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1695 id="Picture_x0020_34" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:142.5pt;
1696 height:93.75pt;visibility:visible;mso-wrap-style:square'>
1697 <v:imagedata src="MCSA%20in%20GSAS_files/image017.png" o:title="" croptop="20629f"
1698  cropbottom="17428f" cropleft="9893f" cropright="13874f"/>
1699</v:shape><![endif]--><![if !vml]><img border=0 width=190 height=125
1700src="MCSA%20in%20GSAS_files/image063.jpg" v:shapes="Picture_x0020_34"><![endif]></span></p>
1701
1702<p class=MsoNormal>MC/SA structure solution consists of optimizing the position
1703and orientation of this object in the unit cell; it has no internal degrees of
1704freedom. Thus we need to determine essentially six parameters. To do this in
1705GSAS-II we need to put a model of this molecule in as a rigid body. One must
1706create the model outside of GSAS-II, it has no facilities for model building. I
1707used the Avogadro (<a href="http://avogadro.cc/wiki/Main_Page">http://avogadro.cc/wiki/Main_Page</a>)
1708package for this and created a simple xyz Cartesian coordinate file for it (if
1709you have Avogadro or something equivalent you can try this for yourself). To
1710start go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1711"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1712minor-latin'>Rigid bodies</span></b> in the main GSAS-II data tree. You will
1713see a window with two tabs; select <b style='mso-bidi-font-weight:normal'><span
1714style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1715mso-hansi-theme-font:minor-latin'>Residue rigid bodies</span></b> and then do <b
1716style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1717mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Body/Import
1718XYZ</span></b>. Change the file type to <b style='mso-bidi-font-weight:normal'><span
1719style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1720mso-hansi-theme-font:minor-latin'>XYZ file (*.xyz)</span></b> and select <span
1721class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1722"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1723minor-latin'>aminoquinoline.xyz</span></b></span>. The <b style='mso-bidi-font-weight:
1724normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1725minor-latin;mso-hansi-theme-font:minor-latin'>Rigid bodies</span></b> window
1726will show</p>
1727
1728<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1729 id="Picture_x0020_35" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:300pt;
1730 height:320.25pt;visibility:visible;mso-wrap-style:square'>
1731 <v:imagedata src="MCSA%20in%20GSAS_files/image019.png" o:title=""/>
1732</v:shape><![endif]--><![if !vml]><img border=0 width=400 height=427
1733src="MCSA%20in%20GSAS_files/image064.gif" v:shapes="Picture_x0020_35"><![endif]></span></p>
1734
1735<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1736
1737<p class=MsoNormal>If you select the <b style='mso-bidi-font-weight:normal'><span
1738style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1739mso-hansi-theme-font:minor-latin'>Plot?</span></b> box a drawing will appear</p>
1740
1741<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1742 id="Picture_x0020_11" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:286.5pt;
1743 height:234pt;visibility:visible;mso-wrap-style:square'>
1744 <v:imagedata src="MCSA%20in%20GSAS_files/image021.png" o:title="" croptop="13685f"
1745  cropbottom="15961f" cropleft="36898f" cropright="13504f"/>
1746</v:shape><![endif]--><![if !vml]><img border=0 width=382 height=312
1747src="MCSA%20in%20GSAS_files/image065.jpg" v:shapes="Picture_x0020_11"><![endif]></span></p>
1748
1749<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1750
1751<p class=MsoNormal>The orientation is determined by rotation and translation
1752about a coordinate system centered on C1 and defined by the vectors C1-C2 and
1753C1-C3; you can change these via the pull downs (you can’t pick the same atom
1754for two of these so pick them appropriately; I chose C2, C3 &amp; C6). My new
1755model is</p>
1756
1757<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1758 id="Picture_x0020_36" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:4in;
1759 height:234.75pt;visibility:visible;mso-wrap-style:square'>
1760 <v:imagedata src="MCSA%20in%20GSAS_files/image023.png" o:title="" croptop="13609f"
1761  cropbottom="16027f" cropleft="37724f" cropright="12673f"/>
1762</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=313
1763src="MCSA%20in%20GSAS_files/image066.jpg" v:shapes="Picture_x0020_36"><![endif]></span></p>
1764
1765<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1766
1767<p class=MsoNormal>Notice that the model includes H-atoms; they are not really
1768needed for MC/SA and will just make computation times a bit longer than
1769necessary. You should change the <b style='mso-bidi-font-weight:normal'><span
1770style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1771mso-hansi-theme-font:minor-latin'>Residue name</span></b> to something
1772meaningful, I used <b style='mso-bidi-font-weight:normal'><span
1773style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1774mso-hansi-theme-font:minor-latin'>amino</span></b>.</p>
1775
1776<p class=MsoNormal>Next go to <b style='mso-bidi-font-weight:normal'><span
1777style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1778mso-hansi-theme-font:minor-latin'>Phases/3-aminoquinoline</span></b> and select
1779the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1780mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA</span></b>
1781tab and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
1782"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1783minor-latin'>MC/SA/Add rigid body</span></b>; select the only choice (<b
1784style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1785mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>amino</span></b>)
1786from the popup selection box. The MC/SA window shows</p>
1787
1788<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1789 id="Picture_x0020_37" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:448.5pt;
1790 height:251.25pt;visibility:visible;mso-wrap-style:square'>
1791 <v:imagedata src="MCSA%20in%20GSAS_files/image025.png" o:title=""/>
1792</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=335
1793src="MCSA%20in%20GSAS_files/image067.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
1794
1795<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1796
1797<p class=MsoNormal>And the plot shows the arbitrarily positioned molecules.</p>
1798
1799<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1800 id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:4in;
1801 height:232.5pt;visibility:visible;mso-wrap-style:square'>
1802 <v:imagedata src="MCSA%20in%20GSAS_files/image027.png" o:title="" croptop="17592f"
1803  cropbottom="12829f" cropleft="38911f" cropright="11642f"/>
1804</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=310
1805src="MCSA%20in%20GSAS_files/image068.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
1806
1807<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1808
1809<p class=MsoNormal>You see the four equivalent molecules for space group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>
1810whose centers fall within the unit cell; the reference one is that in the lower
1811left corner with C1 at the origin. You can enter values in the <span
1812class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'><span
1813style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1814mso-hansi-theme-font:minor-latin'>x,y</span></b></span><b style='mso-bidi-font-weight:
1815normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1816minor-latin;mso-hansi-theme-font:minor-latin'>,z</span></b></span> boxes and
1817see how the structure changes. Similarly, you can enter an angle in <span
1818class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1819"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1820minor-latin'>Oa</span></b></span> or a vector in the <span class=SpellE><span
1821class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1822"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1823minor-latin'>Oi,Oj</span></b></span><b style='mso-bidi-font-weight:normal'><span
1824style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1825mso-hansi-theme-font:minor-latin'>,Ok</span></b></span><span
1826style='mso-spacerun:yes'>  </span>box to see the effects of rotating the
1827molecule. Each of these parameters has a defined range for the MC/SA optimization
1828run we are about to do; they define the multidimensional search volume. Within
1829that volume will be a number of correct solutions to the structure problem all
1830related by translational and space group symmetry. One can limit this volume by
1831choosing more limited ranges, but here we’ll just go with the default. We want
1832to optimize the position and orientation of this molecule; check the <b
1833style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>x</span></b>,
1835<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1836mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>y</span></b>
1837&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1838mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b>
1839boxes and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1840"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1841minor-latin'>AV</span></b> from the <span class=SpellE><b style='mso-bidi-font-weight:
1842normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1843minor-latin;mso-hansi-theme-font:minor-latin'>Oa</span></b></span>, <span
1844class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'><span
1845style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1846mso-hansi-theme-font:minor-latin'>Oi,Oj</span></b></span><b style='mso-bidi-font-weight:
1847normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1848minor-latin;mso-hansi-theme-font:minor-latin'>,Ok</span></b></span><b
1849style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Vary?</span></b>
1851pulldown. The MC/SA window should look like</p>
1852
1853<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1854 id="Picture_x0020_15" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:448.5pt;
1855 height:193.5pt;visibility:visible;mso-wrap-style:square'>
1856 <v:imagedata src="MCSA%20in%20GSAS_files/image029.png" o:title=""/>
1857</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=258
1858src="MCSA%20in%20GSAS_files/image069.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
1859style='mso-spacerun:yes'> </span></p>
1860
1861<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1862
1863<p class=MsoNormal>This completes the set up for MC/SA processing. </p>
1864
1865<h2>Step 7. Monte Carlo/Simulated Annealing</h2>
1866
1867<p class=MsoNormal>Now go to the <b style='mso-bidi-font-weight:normal'><span
1868style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1869mso-hansi-theme-font:minor-latin'>General</span></b> tab; the MC/SA controls
1870are at the bottom of the window. To begin the setup of these controls, select a
1871source of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1872"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1873minor-latin'>Reflection set</span></b> to be used in the MC/SA runs. The choice
1874is to use either the Pawley reflections or the Reflection List for the PWDR
1875data set. If you choose <b style='mso-bidi-font-weight:normal'><span
1876style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1877mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> then the
1878structure factors will be Pawley model values, <span class=SpellE>Fsq</span>(<span
1879class=SpellE>hkl</span>) in Pawley table, and the covariance matrix developed
1880from the refinement will be used for peak overlap effects in the MC/SA
1881calculations. Alternatively, if you choose <b style='mso-bidi-font-weight:normal'><span
1882style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1883mso-hansi-theme-font:minor-latin'>PWDR <span class=SpellE>Quinoli.gda</span>
1884Bank 1 </span></b>then the structure factors will be those, <span class=SpellE>Fosq</span>
1885in Reflection table, extracted during the Pawley refinement and the peak FWHMs
1886will be used for peak overlap effects in the MC/SA calculations. Notice that
1887the Pawley <span class=SpellE>Fsq</span>(<span class=SpellE>hkl</span>) values
1888are the same as the <span class=SpellE>Fcsq</span> Reflection List values. Here
1889I chose <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1890mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR <span
1891class=SpellE>Quinoli.gda</span> Bank 1 </span></b>for the <b style='mso-bidi-font-weight:
1892normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1893minor-latin;mso-hansi-theme-font:minor-latin'>Reflection set</span></b> as it
1894give slightly better performance in MC/SA.</p>
1895
1896<p class=MsoNormal>Next, you need to set the minimum d-spacing (<b
1897style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1898mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>d-min</span></b>).
1899Smaller values gives minima in the MC/SA minimization surface that are more
1900sharply defined (thus harder to locate), while larger values yield insufficient
1901numbers of reflections to give sufficient redundancy in the calculations. One
1902should have 5-8 reflections for each MC/SA parameter; in this case 35-50
1903reflections are needed. If you examine the reflection list (either <b
1904style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1905mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley</span></b>
1906or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1907mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
1908List</span></b>) you’ll see that a <b style='mso-bidi-font-weight:normal'><span
1909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1910mso-hansi-theme-font:minor-latin'>d-min</span></b> of <b style='mso-bidi-font-weight:
1911normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1912minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b> will give
1913sufficient reflections.</p>
1914
1915<p class=MsoNormal>Lastly, you need to set the run controls. I used <b
1916style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1917mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>500</span></b>
1918for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1919mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. trials</span></b>;
1920this is the number of random tries at each “temperature” in the annealing
1921schedule. I also used <b style='mso-bidi-font-weight:normal'><span
1922style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1923mso-hansi-theme-font:minor-latin'>4 MC/SA runs</span></b> When done the <b
1924style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1926window should look like</p>
1927
1928<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1929 id="Picture_x0020_38" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:7in;
1930 height:375pt;visibility:visible;mso-wrap-style:square'>
1931 <v:imagedata src="MCSA%20in%20GSAS_files/image031.png" o:title=""/>
1932</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=500
1933src="MCSA%20in%20GSAS_files/image070.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
1934
1935<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1936
1937<p class=MsoNormal>When ready, you can start the MC/SA calculation by doing <b
1938style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1939mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/MC/SA</span></b>
1940from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1941mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1942window menu. A progress bar will appear that shows the MC/SA residual (an
1943R-factor) as the calculation progresses through the annealing schedule as well
1944as indicating which MC/SA run is being done. When it finishes, control is
1945shifted to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1946"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1947minor-latin'>MC/SA</span></b> window which gives a list of the solutions it
1948found at the bottom of the window (scroll down to see them).</p>
1949
1950<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1951 id="Picture_x0020_39" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:564pt;
1952 height:273.75pt;visibility:visible;mso-wrap-style:square'>
1953 <v:imagedata src="MCSA%20in%20GSAS_files/image033.png" o:title=""/>
1954</v:shape><![endif]--><![if !vml]><img border=0 width=752 height=365
1955src="MCSA%20in%20GSAS_files/image071.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
1956
1957<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1958
1959<p class=MsoNormal>The one with the lowest residual is already chosen and the
1960corresponding structure is drawn</p>
1961
1962<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1963 id="Picture_x0020_1" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:364.5pt;
1964 height:298.5pt;visibility:visible;mso-wrap-style:square'>
1965 <v:imagedata src="MCSA%20in%20GSAS_files/image035.png" o:title="" croptop="8643f"
1966  cropbottom="21002f" cropleft="39996f" cropright="10456f"/>
1967</v:shape><![endif]--><![if !vml]><img border=0 width=486 height=398
1968src="MCSA%20in%20GSAS_files/image072.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
1969
1970<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1971
1972<p class=MsoNormal>If you are lucky (like I was!) then the result is clearly a
1973good solution with a very low Residual (~4.8%). This problem typically gives
1974suitable solutions with Residuals of 4-5%. If your cell indexing resulted in a
1975&amp; b swapped, you should view the structure along b (green). If no good
1976solution appears (e.g. molecules clashing), then you should just rerun MC/SA
1977perhaps using more runs or more trials. Be sure to set the <b style='mso-bidi-font-weight:
1978normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1979minor-latin;mso-hansi-theme-font:minor-latin'>Keep</span></b> box for any
1980solutions you want to retain; the others will be cleared before the next MC/SA
1981run starts. When you think you have a good one, <span class=GramE><b
1982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Select</span></b></span>
1984it; the parameters will be copied to the appropriate boxes in the upper part of
1985the MC/SA window and the structure is drawn again. Next we want to refine this
1986solution so go back to the <b style='mso-bidi-font-weight:normal'><span
1987style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1988mso-hansi-theme-font:minor-latin'>General</span></b> tab.</p>
1989
1990<p class=MsoNormal>MC/SA refinement is achieved by narrowing the search ranges
1991and rerunning the MC/SA calculations. This is done by checking the <b
1992style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1993mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA Refine</span></b>
1994box. Using 10% of the ranges reduces the search volume in this case by ~6
1995orders of magnitude so that the true minimum is much easier to find. Now rerun <b
1996style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1997mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/MC/SA</span></b>;
1998be sure to select the best one before starting. The residual should drop to a
1999much lower level. This refinement can be repeated with tighter restriction on
2000the ranges; I used 5% for a final run and got</p>
2001
2002<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2003 id="Picture_x0020_40" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:448.5pt;
2004 height:273.75pt;visibility:visible;mso-wrap-style:square'>
2005 <v:imagedata src="MCSA%20in%20GSAS_files/image037.png" o:title=""/>
2006</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=365
2007src="MCSA%20in%20GSAS_files/image073.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
2008
2009<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2010
2011<p class=MsoNormal>This is clearly a good result (R ~ 2.6%!) and the structure</p>
2012
2013<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2014 id="Picture_x0020_23" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:288.75pt;
2015 height:248.25pt;visibility:visible;mso-wrap-style:square'>
2016 <v:imagedata src="MCSA%20in%20GSAS_files/image039.png" o:title="" croptop="11555f"
2017  cropbottom="16469f" cropleft="37988f" cropright="12498f"/>
2018</v:shape><![endif]--><![if !vml]><img border=0 width=385 height=331
2019src="MCSA%20in%20GSAS_files/image074.jpg" v:shapes="Picture_x0020_23"><![endif]></span></p>
2020
2021<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2022
2023<p class=MsoNormal>is identical to the published one</p>
2024
2025<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2026 id="Picture_x0020_24" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:288.75pt;
2027 height:225.75pt;visibility:visible;mso-wrap-style:square'>
2028 <v:imagedata src="MCSA%20in%20GSAS_files/image041.png" o:title="" croptop="14378f"
2029  cropbottom="21852f" cropleft="3509f" cropright="49103f"/>
2030</v:shape><![endif]--><![if !vml]><img border=0 width=385 height=301
2031src="MCSA%20in%20GSAS_files/image075.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
2032
2033<p class=MsoNormal>as drawn by the Mercury program </p>
2034
2035<p class=MsoNormal>(<a
2036href="https://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/FreeMercury.aspx">https://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/FreeMercury.aspx</a>).
2037To save this solution to the <b style='mso-bidi-font-weight:normal'><span
2038style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2039mso-hansi-theme-font:minor-latin'>Atoms</span></b> list do <b style='mso-bidi-font-weight:
2040normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2041minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA/Move MC/SA solution</span></b>;
2042the drawing will show the new atom positions</p>
2043
2044<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2045 id="Picture_x0020_25" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:4in;
2046 height:243.75pt;visibility:visible;mso-wrap-style:square'>
2047 <v:imagedata src="MCSA%20in%20GSAS_files/image043.png" o:title="" croptop="12581f"
2048  cropbottom="15938f" cropleft="37111f" cropright="13377f"/>
2049</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=325
2050src="MCSA%20in%20GSAS_files/image076.jpg" v:shapes="Picture_x0020_25"><![endif]></span></p>
2051
2052<p class=MsoNormal>And they will be listed in the Atoms table.</p>
2053
2054<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2055 id="Picture_x0020_26" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
2056 height:225pt;visibility:visible;mso-wrap-style:square'>
2057 <v:imagedata src="MCSA%20in%20GSAS_files/image045.png" o:title=""/>
2058</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
2059src="MCSA%20in%20GSAS_files/image077.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
2060
2061<p class=MsoNormal>It is now ready for Rietveld refinement; this needs to use
2062the rigid body as the data will not support independent atom position
2063refinement.</p>
2064
2065<h2>Step 8. Initial Rietveld refinement</h2>
2066
2067<p class=MsoNormal>After a few simple steps the 3-aminoquinoline structure will
2068be ready for the first Rietveld refinement: 1) On the <b style='mso-bidi-font-weight:
2069normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2070minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> tab uncheck
2071the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2072mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley
2073refinement?</span></b> box, 2) check the <b style='mso-bidi-font-weight:normal'><span
2074style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2075mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b> box in <b
2076style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2077mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
2078Parameters</span></b> and 3) zero both <b style='mso-bidi-font-weight:normal'><span
2079style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2080mso-hansi-theme-font:minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:
2081normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2082minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> and uncheck their
2083refine boxes in <b style='mso-bidi-font-weight:normal'><span style='font-family:
2084"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2085minor-latin'>Instrument Parameters</span></b>. Then do <b style='mso-bidi-font-weight:
2086normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2087minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from
2088the main GSAS-II data tree window; my <span class=SpellE>R<sub>wp</sub></span>
2089was ~9%. Next check the <b style='mso-bidi-font-weight:normal'><span
2090style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2091mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
2092style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2093mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2094window and in the <b style='mso-bidi-font-weight:normal'><span
2095style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2096mso-hansi-theme-font:minor-latin'>Data</span></b> window, using the <b
2097style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>uniaxial</span></b>
2099model for <span class=SpellE>mustrain</span>, check both <span class=SpellE><b
2100style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2101mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cryst</span></b></span><b
2102style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2103mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. size</span></b>
2104&amp; <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2105style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2106mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> boxes and do
2107another <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2108mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>;
2109I got an <span class=SpellE>R<sub>wp</sub></span> ~8.5% for this. We’ve not
2110refined atom positions or thermal parameters; to do this we need to describe
2111the structure as a rigid body.</p>
2112
2113<h2>Step 9. Rigid body model</h2>
2114
2115<p class=MsoNormal>The rigid body itself has already been defined; it was used
2116for the MC/SA structure solution. Now we have to place it in the unit cell
2117matching the atom positions obtained from the MC/SA runs. First go to the <b
2118style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2119mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw Atoms</span></b>
2120tab and change the <b style='mso-bidi-font-weight:normal'><span
2121style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2122mso-hansi-theme-font:minor-latin'>Style</span></b> to <b style='mso-bidi-font-weight:
2123normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2124minor-latin;mso-hansi-theme-font:minor-latin'>balls &amp; sticks</span></b> and
2125the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2126mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Label</span></b>
2127to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2128mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>name</span></b>.
2129Double click on the column headings and select the item from the popup control.
2130Next go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2131"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2132minor-latin'>RB Models</span></b> tab; it will be empty. Do <b
2133style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2134mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Assign
2135atoms to rigid body</span></b>; then select <b style='mso-bidi-font-weight:
2136normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2137minor-latin;mso-hansi-theme-font:minor-latin'>amino</span></b> in the <b
2138style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2139mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Select rigid
2140body model</span></b> pull down (the only choice). The <b style='mso-bidi-font-weight:
2141normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2142minor-latin;mso-hansi-theme-font:minor-latin'>RB Models</span></b> window will
2143show</p>
2144
2145<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2146 id="Picture_x0020_27" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:337.5pt;
2147 height:218.25pt;visibility:visible;mso-wrap-style:square'>
2148 <v:imagedata src="MCSA%20in%20GSAS_files/image047.png" o:title=""/>
2149</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=291
2150src="MCSA%20in%20GSAS_files/image078.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
2151
2152<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2153
2154<p class=MsoNormal>You will orient the rigid body against the atoms by matching
2155up the 3 reference atoms in the rigid body (C1, C2 &amp; C5) to the
2156corresponding atoms in the structure (C(2), C(3) &amp; C(6)). Do these in
2157order; the drawing will show the shift of molecular origin and then its
2158reorientation as the three atoms are selected. Press <b style='mso-bidi-font-weight:
2159normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2160minor-latin;mso-hansi-theme-font:minor-latin'>Ready</span></b> when done; the
2161structure will be drawn with yellow bonds indicating that it is now a rigid
2162body and not independent atoms. The <b style='mso-bidi-font-weight:normal'><span
2163style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2164mso-hansi-theme-font:minor-latin'>RB Models</span></b> window shows the new
2165rigid body</p>
2166
2167<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2168 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:474.75pt;
2169 height:210pt;visibility:visible;mso-wrap-style:square'>
2170 <v:imagedata src="MCSA%20in%20GSAS_files/image049.png" o:title=""/>
2171</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=280
2172src="MCSA%20in%20GSAS_files/image079.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
2173
2174<p class=MsoNormal>To refine the rigid body <span class=GramE>parameters</span>
2175check the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2176mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
2177box, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2178"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2179minor-latin'>AV</span></b> from the pull down, choose <span class=SpellE><b
2180style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Uiso</span></b></span>
2182from the thermal parameter model and check its <b style='mso-bidi-font-weight:
2183normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2184minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b> box. Then do <b
2185style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2186mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>;
2187after a couple of refinement runs I got an <span class=SpellE>R<sub>wp</sub></span>
2188~7.9% and the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2189style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2190mso-hansi-theme-font:minor-latin'>RBModels</span></b></span> window shows the
2191new parameters</p>
2192
2193<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2194 id="Picture_x0020_32" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:474.75pt;
2195 height:225.75pt;visibility:visible;mso-wrap-style:square'>
2196 <v:imagedata src="MCSA%20in%20GSAS_files/image051.png" o:title=""/>
2197</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=301
2198src="MCSA%20in%20GSAS_files/image080.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
2199
2200<p class=MsoNormal>and the profile shows the fit</p>
2201
2202<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2203 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
2204 height:450pt;visibility:visible;mso-wrap-style:square'>
2205 <v:imagedata src="MCSA%20in%20GSAS_files/image053.png" o:title=""/>
2206</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2207src="MCSA%20in%20GSAS_files/image081.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
2208
2209<p class=MsoNormal>This completes the structure analysis for 3-aminoquinoline.
2210Next is a more complex case involving some internal degrees of freedom in the
2211molecule of a-d-lactose.</p>
2212
2213</div>
2214
2215</body>
2216
2217</html>
Note: See TracBrowser for help on using the repository browser.