source: trunk/help/Charge Flipping in GSAS.htm @ 1425

Last change on this file since 1425 was 1425, checked in by vondreele, 8 years ago

still more tutorial cleanup

File size: 101.0 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 14">
11<meta name=Originator content="Microsoft Word 14">
12<link rel=File-List href="Charge%20Flipping%20in%20GSAS_files/filelist.xml">
13<link rel=Edit-Time-Data href="Charge%20Flipping%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>2</o:Revision>
26  <o:TotalTime>1</o:TotalTime>
27  <o:Created>2014-07-21T14:56:00Z</o:Created>
28  <o:LastSaved>2014-07-21T14:56:00Z</o:LastSaved>
29  <o:Pages>10</o:Pages>
30  <o:Words>2223</o:Words>
31  <o:Characters>12672</o:Characters>
32  <o:Company>Argonne National Laboratory</o:Company>
33  <o:Lines>105</o:Lines>
34  <o:Paragraphs>29</o:Paragraphs>
35  <o:CharactersWithSpaces>14866</o:CharactersWithSpaces>
36  <o:Version>14.00</o:Version>
37 </o:DocumentProperties>
38</xml><![endif]-->
39<link rel=dataStoreItem href="Charge%20Flipping%20in%20GSAS_files/item0052.xml"
40target="Charge%20Flipping%20in%20GSAS_files/props053.xml">
41<link rel=themeData href="Charge%20Flipping%20in%20GSAS_files/themedata.thmx">
42<link rel=colorSchemeMapping
43href="Charge%20Flipping%20in%20GSAS_files/colorschememapping.xml">
44<!--[if gte mso 9]><xml>
45 <w:WordDocument>
46  <w:Zoom>156</w:Zoom>
47  <w:TrackMoves>false</w:TrackMoves>
48  <w:TrackFormatting/>
49  <w:ValidateAgainstSchemas/>
50  <w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid>
51  <w:IgnoreMixedContent>false</w:IgnoreMixedContent>
52  <w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText>
53  <w:DoNotPromoteQF/>
54  <w:LidThemeOther>EN-US</w:LidThemeOther>
55  <w:LidThemeAsian>X-NONE</w:LidThemeAsian>
56  <w:LidThemeComplexScript>X-NONE</w:LidThemeComplexScript>
57  <w:Compatibility>
58   <w:BreakWrappedTables/>
59   <w:SplitPgBreakAndParaMark/>
60  </w:Compatibility>
61  <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel>
62  <m:mathPr>
63   <m:mathFont m:val="Cambria Math"/>
64   <m:brkBin m:val="before"/>
65   <m:brkBinSub m:val="&#45;-"/>
66   <m:smallFrac m:val="off"/>
67   <m:dispDef/>
68   <m:lMargin m:val="0"/>
69   <m:rMargin m:val="0"/>
70   <m:defJc m:val="centerGroup"/>
71   <m:wrapIndent m:val="1440"/>
72   <m:intLim m:val="subSup"/>
73   <m:naryLim m:val="undOvr"/>
74  </m:mathPr></w:WordDocument>
75</xml><![endif]--><!--[if gte mso 9]><xml>
76 <w:LatentStyles DefLockedState="false" DefUnhideWhenUsed="true"
77  DefSemiHidden="true" DefQFormat="false" DefPriority="99"
78  LatentStyleCount="267">
79  <w:LsdException Locked="false" Priority="0" SemiHidden="false"
80   UnhideWhenUsed="false" QFormat="true" Name="Normal"/>
81  <w:LsdException Locked="false" Priority="9" SemiHidden="false"
82   UnhideWhenUsed="false" QFormat="true" Name="heading 1"/>
83  <w:LsdException Locked="false" Priority="9" SemiHidden="false"
84   UnhideWhenUsed="false" QFormat="true" Name="heading 2"/>
85  <w:LsdException Locked="false" Priority="9" SemiHidden="false"
86   UnhideWhenUsed="false" QFormat="true" Name="heading 3"/>
87  <w:LsdException Locked="false" Priority="9" SemiHidden="false"
88   UnhideWhenUsed="false" QFormat="true" Name="heading 4"/>
89  <w:LsdException Locked="false" Priority="9" SemiHidden="false"
90   UnhideWhenUsed="false" QFormat="true" Name="heading 5"/>
91  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 6"/>
92  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 7"/>
93  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 8"/>
94  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 9"/>
95  <w:LsdException Locked="false" Priority="39" Name="toc 1"/>
96  <w:LsdException Locked="false" Priority="39" Name="toc 2"/>
97  <w:LsdException Locked="false" Priority="39" Name="toc 3"/>
98  <w:LsdException Locked="false" Priority="39" Name="toc 4"/>
99  <w:LsdException Locked="false" Priority="39" Name="toc 5"/>
100  <w:LsdException Locked="false" Priority="39" Name="toc 6"/>
101  <w:LsdException Locked="false" Priority="39" Name="toc 7"/>
102  <w:LsdException Locked="false" Priority="39" Name="toc 8"/>
103  <w:LsdException Locked="false" Priority="39" Name="toc 9"/>
104  <w:LsdException Locked="false" Priority="35" QFormat="true" Name="caption"/>
105  <w:LsdException Locked="false" Priority="10" SemiHidden="false"
106   UnhideWhenUsed="false" QFormat="true" Name="Title"/>
107  <w:LsdException Locked="false" Priority="1" Name="Default Paragraph Font"/>
108  <w:LsdException Locked="false" Priority="11" SemiHidden="false"
109   UnhideWhenUsed="false" QFormat="true" Name="Subtitle"/>
110  <w:LsdException Locked="false" Priority="22" SemiHidden="false"
111   UnhideWhenUsed="false" QFormat="true" Name="Strong"/>
112  <w:LsdException Locked="false" Priority="20" SemiHidden="false"
113   UnhideWhenUsed="false" QFormat="true" Name="Emphasis"/>
114  <w:LsdException Locked="false" Priority="59" SemiHidden="false"
115   UnhideWhenUsed="false" Name="Table Grid"/>
116  <w:LsdException Locked="false" UnhideWhenUsed="false" Name="Placeholder Text"/>
117  <w:LsdException Locked="false" Priority="1" SemiHidden="false"
118   UnhideWhenUsed="false" QFormat="true" Name="No Spacing"/>
119  <w:LsdException Locked="false" Priority="60" SemiHidden="false"
120   UnhideWhenUsed="false" Name="Light Shading"/>
121  <w:LsdException Locked="false" Priority="61" SemiHidden="false"
122   UnhideWhenUsed="false" Name="Light List"/>
123  <w:LsdException Locked="false" Priority="62" SemiHidden="false"
124   UnhideWhenUsed="false" Name="Light Grid"/>
125  <w:LsdException Locked="false" Priority="63" SemiHidden="false"
126   UnhideWhenUsed="false" Name="Medium Shading 1"/>
127  <w:LsdException Locked="false" Priority="64" SemiHidden="false"
128   UnhideWhenUsed="false" Name="Medium Shading 2"/>
129  <w:LsdException Locked="false" Priority="65" SemiHidden="false"
130   UnhideWhenUsed="false" Name="Medium List 1"/>
131  <w:LsdException Locked="false" Priority="66" SemiHidden="false"
132   UnhideWhenUsed="false" Name="Medium List 2"/>
133  <w:LsdException Locked="false" Priority="67" SemiHidden="false"
134   UnhideWhenUsed="false" Name="Medium Grid 1"/>
135  <w:LsdException Locked="false" Priority="68" SemiHidden="false"
136   UnhideWhenUsed="false" Name="Medium Grid 2"/>
137  <w:LsdException Locked="false" Priority="69" SemiHidden="false"
138   UnhideWhenUsed="false" Name="Medium Grid 3"/>
139  <w:LsdException Locked="false" Priority="70" SemiHidden="false"
140   UnhideWhenUsed="false" Name="Dark List"/>
141  <w:LsdException Locked="false" Priority="71" SemiHidden="false"
142   UnhideWhenUsed="false" Name="Colorful Shading"/>
143  <w:LsdException Locked="false" Priority="72" SemiHidden="false"
144   UnhideWhenUsed="false" Name="Colorful List"/>
145  <w:LsdException Locked="false" Priority="73" SemiHidden="false"
146   UnhideWhenUsed="false" Name="Colorful Grid"/>
147  <w:LsdException Locked="false" Priority="60" SemiHidden="false"
148   UnhideWhenUsed="false" Name="Light Shading Accent 1"/>
149  <w:LsdException Locked="false" Priority="61" SemiHidden="false"
150   UnhideWhenUsed="false" Name="Light List Accent 1"/>
151  <w:LsdException Locked="false" Priority="62" SemiHidden="false"
152   UnhideWhenUsed="false" Name="Light Grid Accent 1"/>
153  <w:LsdException Locked="false" Priority="63" SemiHidden="false"
154   UnhideWhenUsed="false" Name="Medium Shading 1 Accent 1"/>
155  <w:LsdException Locked="false" Priority="64" SemiHidden="false"
156   UnhideWhenUsed="false" Name="Medium Shading 2 Accent 1"/>
157  <w:LsdException Locked="false" Priority="65" SemiHidden="false"
158   UnhideWhenUsed="false" Name="Medium List 1 Accent 1"/>
159  <w:LsdException Locked="false" UnhideWhenUsed="false" Name="Revision"/>
160  <w:LsdException Locked="false" Priority="34" SemiHidden="false"
161   UnhideWhenUsed="false" QFormat="true" Name="List Paragraph"/>
162  <w:LsdException Locked="false" Priority="29" SemiHidden="false"
163   UnhideWhenUsed="false" QFormat="true" Name="Quote"/>
164  <w:LsdException Locked="false" Priority="30" SemiHidden="false"
165   UnhideWhenUsed="false" QFormat="true" Name="Intense Quote"/>
166  <w:LsdException Locked="false" Priority="66" SemiHidden="false"
167   UnhideWhenUsed="false" Name="Medium List 2 Accent 1"/>
168  <w:LsdException Locked="false" Priority="67" SemiHidden="false"
169   UnhideWhenUsed="false" Name="Medium Grid 1 Accent 1"/>
170  <w:LsdException Locked="false" Priority="68" SemiHidden="false"
171   UnhideWhenUsed="false" Name="Medium Grid 2 Accent 1"/>
172  <w:LsdException Locked="false" Priority="69" SemiHidden="false"
173   UnhideWhenUsed="false" Name="Medium Grid 3 Accent 1"/>
174  <w:LsdException Locked="false" Priority="70" SemiHidden="false"
175   UnhideWhenUsed="false" Name="Dark List Accent 1"/>
176  <w:LsdException Locked="false" Priority="71" SemiHidden="false"
177   UnhideWhenUsed="false" Name="Colorful Shading Accent 1"/>
178  <w:LsdException Locked="false" Priority="72" SemiHidden="false"
179   UnhideWhenUsed="false" Name="Colorful List Accent 1"/>
180  <w:LsdException Locked="false" Priority="73" SemiHidden="false"
181   UnhideWhenUsed="false" Name="Colorful Grid Accent 1"/>
182  <w:LsdException Locked="false" Priority="60" SemiHidden="false"
183   UnhideWhenUsed="false" Name="Light Shading Accent 2"/>
184  <w:LsdException Locked="false" Priority="61" SemiHidden="false"
185   UnhideWhenUsed="false" Name="Light List Accent 2"/>
186  <w:LsdException Locked="false" Priority="62" SemiHidden="false"
187   UnhideWhenUsed="false" Name="Light Grid Accent 2"/>
188  <w:LsdException Locked="false" Priority="63" SemiHidden="false"
189   UnhideWhenUsed="false" Name="Medium Shading 1 Accent 2"/>
190  <w:LsdException Locked="false" Priority="64" SemiHidden="false"
191   UnhideWhenUsed="false" Name="Medium Shading 2 Accent 2"/>
192  <w:LsdException Locked="false" Priority="65" SemiHidden="false"
193   UnhideWhenUsed="false" Name="Medium List 1 Accent 2"/>
194  <w:LsdException Locked="false" Priority="66" SemiHidden="false"
195   UnhideWhenUsed="false" Name="Medium List 2 Accent 2"/>
196  <w:LsdException Locked="false" Priority="67" SemiHidden="false"
197   UnhideWhenUsed="false" Name="Medium Grid 1 Accent 2"/>
198  <w:LsdException Locked="false" Priority="68" SemiHidden="false"
199   UnhideWhenUsed="false" Name="Medium Grid 2 Accent 2"/>
200  <w:LsdException Locked="false" Priority="69" SemiHidden="false"
201   UnhideWhenUsed="false" Name="Medium Grid 3 Accent 2"/>
202  <w:LsdException Locked="false" Priority="70" SemiHidden="false"
203   UnhideWhenUsed="false" Name="Dark List Accent 2"/>
204  <w:LsdException Locked="false" Priority="71" SemiHidden="false"
205   UnhideWhenUsed="false" Name="Colorful Shading Accent 2"/>
206  <w:LsdException Locked="false" Priority="72" SemiHidden="false"
207   UnhideWhenUsed="false" Name="Colorful List Accent 2"/>
208  <w:LsdException Locked="false" Priority="73" SemiHidden="false"
209   UnhideWhenUsed="false" Name="Colorful Grid Accent 2"/>
210  <w:LsdException Locked="false" Priority="60" SemiHidden="false"
211   UnhideWhenUsed="false" Name="Light Shading Accent 3"/>
212  <w:LsdException Locked="false" Priority="61" SemiHidden="false"
213   UnhideWhenUsed="false" Name="Light List Accent 3"/>
214  <w:LsdException Locked="false" Priority="62" SemiHidden="false"
215   UnhideWhenUsed="false" Name="Light Grid Accent 3"/>
216  <w:LsdException Locked="false" Priority="63" SemiHidden="false"
217   UnhideWhenUsed="false" Name="Medium Shading 1 Accent 3"/>
218  <w:LsdException Locked="false" Priority="64" SemiHidden="false"
219   UnhideWhenUsed="false" Name="Medium Shading 2 Accent 3"/>
220  <w:LsdException Locked="false" Priority="65" SemiHidden="false"
221   UnhideWhenUsed="false" Name="Medium List 1 Accent 3"/>
222  <w:LsdException Locked="false" Priority="66" SemiHidden="false"
223   UnhideWhenUsed="false" Name="Medium List 2 Accent 3"/>
224  <w:LsdException Locked="false" Priority="67" SemiHidden="false"
225   UnhideWhenUsed="false" Name="Medium Grid 1 Accent 3"/>
226  <w:LsdException Locked="false" Priority="68" SemiHidden="false"
227   UnhideWhenUsed="false" Name="Medium Grid 2 Accent 3"/>
228  <w:LsdException Locked="false" Priority="69" SemiHidden="false"
229   UnhideWhenUsed="false" Name="Medium Grid 3 Accent 3"/>
230  <w:LsdException Locked="false" Priority="70" SemiHidden="false"
231   UnhideWhenUsed="false" Name="Dark List Accent 3"/>
232  <w:LsdException Locked="false" Priority="71" SemiHidden="false"
233   UnhideWhenUsed="false" Name="Colorful Shading Accent 3"/>
234  <w:LsdException Locked="false" Priority="72" SemiHidden="false"
235   UnhideWhenUsed="false" Name="Colorful List Accent 3"/>
236  <w:LsdException Locked="false" Priority="73" SemiHidden="false"
237   UnhideWhenUsed="false" Name="Colorful Grid Accent 3"/>
238  <w:LsdException Locked="false" Priority="60" SemiHidden="false"
239   UnhideWhenUsed="false" Name="Light Shading Accent 4"/>
240  <w:LsdException Locked="false" Priority="61" SemiHidden="false"
241   UnhideWhenUsed="false" Name="Light List Accent 4"/>
242  <w:LsdException Locked="false" Priority="62" SemiHidden="false"
243   UnhideWhenUsed="false" Name="Light Grid Accent 4"/>
244  <w:LsdException Locked="false" Priority="63" SemiHidden="false"
245   UnhideWhenUsed="false" Name="Medium Shading 1 Accent 4"/>
246  <w:LsdException Locked="false" Priority="64" SemiHidden="false"
247   UnhideWhenUsed="false" Name="Medium Shading 2 Accent 4"/>
248  <w:LsdException Locked="false" Priority="65" SemiHidden="false"
249   UnhideWhenUsed="false" Name="Medium List 1 Accent 4"/>
250  <w:LsdException Locked="false" Priority="66" SemiHidden="false"
251   UnhideWhenUsed="false" Name="Medium List 2 Accent 4"/>
252  <w:LsdException Locked="false" Priority="67" SemiHidden="false"
253   UnhideWhenUsed="false" Name="Medium Grid 1 Accent 4"/>
254  <w:LsdException Locked="false" Priority="68" SemiHidden="false"
255   UnhideWhenUsed="false" Name="Medium Grid 2 Accent 4"/>
256  <w:LsdException Locked="false" Priority="69" SemiHidden="false"
257   UnhideWhenUsed="false" Name="Medium Grid 3 Accent 4"/>
258  <w:LsdException Locked="false" Priority="70" SemiHidden="false"
259   UnhideWhenUsed="false" Name="Dark List Accent 4"/>
260  <w:LsdException Locked="false" Priority="71" SemiHidden="false"
261   UnhideWhenUsed="false" Name="Colorful Shading Accent 4"/>
262  <w:LsdException Locked="false" Priority="72" SemiHidden="false"
263   UnhideWhenUsed="false" Name="Colorful List Accent 4"/>
264  <w:LsdException Locked="false" Priority="73" SemiHidden="false"
265   UnhideWhenUsed="false" Name="Colorful Grid Accent 4"/>
266  <w:LsdException Locked="false" Priority="60" SemiHidden="false"
267   UnhideWhenUsed="false" Name="Light Shading Accent 5"/>
268  <w:LsdException Locked="false" Priority="61" SemiHidden="false"
269   UnhideWhenUsed="false" Name="Light List Accent 5"/>
270  <w:LsdException Locked="false" Priority="62" SemiHidden="false"
271   UnhideWhenUsed="false" Name="Light Grid Accent 5"/>
272  <w:LsdException Locked="false" Priority="63" SemiHidden="false"
273   UnhideWhenUsed="false" Name="Medium Shading 1 Accent 5"/>
274  <w:LsdException Locked="false" Priority="64" SemiHidden="false"
275   UnhideWhenUsed="false" Name="Medium Shading 2 Accent 5"/>
276  <w:LsdException Locked="false" Priority="65" SemiHidden="false"
277   UnhideWhenUsed="false" Name="Medium List 1 Accent 5"/>
278  <w:LsdException Locked="false" Priority="66" SemiHidden="false"
279   UnhideWhenUsed="false" Name="Medium List 2 Accent 5"/>
280  <w:LsdException Locked="false" Priority="67" SemiHidden="false"
281   UnhideWhenUsed="false" Name="Medium Grid 1 Accent 5"/>
282  <w:LsdException Locked="false" Priority="68" SemiHidden="false"
283   UnhideWhenUsed="false" Name="Medium Grid 2 Accent 5"/>
284  <w:LsdException Locked="false" Priority="69" SemiHidden="false"
285   UnhideWhenUsed="false" Name="Medium Grid 3 Accent 5"/>
286  <w:LsdException Locked="false" Priority="70" SemiHidden="false"
287   UnhideWhenUsed="false" Name="Dark List Accent 5"/>
288  <w:LsdException Locked="false" Priority="71" SemiHidden="false"
289   UnhideWhenUsed="false" Name="Colorful Shading Accent 5"/>
290  <w:LsdException Locked="false" Priority="72" SemiHidden="false"
291   UnhideWhenUsed="false" Name="Colorful List Accent 5"/>
292  <w:LsdException Locked="false" Priority="73" SemiHidden="false"
293   UnhideWhenUsed="false" Name="Colorful Grid Accent 5"/>
294  <w:LsdException Locked="false" Priority="60" SemiHidden="false"
295   UnhideWhenUsed="false" Name="Light Shading Accent 6"/>
296  <w:LsdException Locked="false" Priority="61" SemiHidden="false"
297   UnhideWhenUsed="false" Name="Light List Accent 6"/>
298  <w:LsdException Locked="false" Priority="62" SemiHidden="false"
299   UnhideWhenUsed="false" Name="Light Grid Accent 6"/>
300  <w:LsdException Locked="false" Priority="63" SemiHidden="false"
301   UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/>
302  <w:LsdException Locked="false" Priority="64" SemiHidden="false"
303   UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/>
304  <w:LsdException Locked="false" Priority="65" SemiHidden="false"
305   UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/>
306  <w:LsdException Locked="false" Priority="66" SemiHidden="false"
307   UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/>
308  <w:LsdException Locked="false" Priority="67" SemiHidden="false"
309   UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/>
310  <w:LsdException Locked="false" Priority="68" SemiHidden="false"
311   UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/>
312  <w:LsdException Locked="false" Priority="69" SemiHidden="false"
313   UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/>
314  <w:LsdException Locked="false" Priority="70" SemiHidden="false"
315   UnhideWhenUsed="false" Name="Dark List Accent 6"/>
316  <w:LsdException Locked="false" Priority="71" SemiHidden="false"
317   UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/>
318  <w:LsdException Locked="false" Priority="72" SemiHidden="false"
319   UnhideWhenUsed="false" Name="Colorful List Accent 6"/>
320  <w:LsdException Locked="false" Priority="73" SemiHidden="false"
321   UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/>
322  <w:LsdException Locked="false" Priority="19" SemiHidden="false"
323   UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/>
324  <w:LsdException Locked="false" Priority="21" SemiHidden="false"
325   UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/>
326  <w:LsdException Locked="false" Priority="31" SemiHidden="false"
327   UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/>
328  <w:LsdException Locked="false" Priority="32" SemiHidden="false"
329   UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/>
330  <w:LsdException Locked="false" Priority="33" SemiHidden="false"
331   UnhideWhenUsed="false" QFormat="true" Name="Book Title"/>
332  <w:LsdException Locked="false" Priority="37" Name="Bibliography"/>
333  <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/>
334 </w:LatentStyles>
335</xml><![endif]-->
336<style>
337<!--
338 /* Font Definitions */
339 @font-face
340        {font-family:Cambria;
341        panose-1:2 4 5 3 5 4 6 3 2 4;
342        mso-font-charset:0;
343        mso-generic-font-family:roman;
344        mso-font-pitch:variable;
345        mso-font-signature:-536870145 1073743103 0 0 415 0;}
346@font-face
347        {font-family:Calibri;
348        panose-1:2 15 5 2 2 2 4 3 2 4;
349        mso-font-charset:0;
350        mso-generic-font-family:swiss;
351        mso-font-pitch:variable;
352        mso-font-signature:-536870145 1073786111 1 0 415 0;}
353@font-face
354        {font-family:Tahoma;
355        panose-1:2 11 6 4 3 5 4 4 2 4;
356        mso-font-charset:0;
357        mso-generic-font-family:swiss;
358        mso-font-pitch:variable;
359        mso-font-signature:-520081665 -1073717157 41 0 66047 0;}
360 /* Style Definitions */
361 p.MsoNormal, li.MsoNormal, div.MsoNormal
362        {mso-style-unhide:no;
363        mso-style-qformat:yes;
364        mso-style-parent:"";
365        margin:0in;
366        margin-bottom:.0001pt;
367        mso-pagination:widow-orphan;
368        font-size:12.0pt;
369        font-family:"Times New Roman","serif";
370        mso-fareast-font-family:"Times New Roman";
371        mso-fareast-theme-font:minor-fareast;}
372h1
373        {mso-style-priority:9;
374        mso-style-unhide:no;
375        mso-style-qformat:yes;
376        mso-style-link:"Heading 1 Char";
377        mso-margin-top-alt:auto;
378        margin-right:0in;
379        mso-margin-bottom-alt:auto;
380        margin-left:0in;
381        mso-pagination:widow-orphan;
382        mso-outline-level:1;
383        font-size:24.0pt;
384        font-family:"Times New Roman","serif";
385        mso-fareast-font-family:"Times New Roman";
386        mso-fareast-theme-font:minor-fareast;
387        font-weight:bold;}
388h2
389        {mso-style-priority:9;
390        mso-style-unhide:no;
391        mso-style-qformat:yes;
392        mso-style-link:"Heading 2 Char";
393        mso-margin-top-alt:auto;
394        margin-right:0in;
395        mso-margin-bottom-alt:auto;
396        margin-left:0in;
397        mso-pagination:widow-orphan;
398        mso-outline-level:2;
399        font-size:18.0pt;
400        font-family:"Times New Roman","serif";
401        mso-fareast-font-family:"Times New Roman";
402        mso-fareast-theme-font:minor-fareast;
403        font-weight:bold;}
404h3
405        {mso-style-priority:9;
406        mso-style-unhide:no;
407        mso-style-qformat:yes;
408        mso-style-link:"Heading 3 Char";
409        mso-margin-top-alt:auto;
410        margin-right:0in;
411        mso-margin-bottom-alt:auto;
412        margin-left:0in;
413        mso-pagination:widow-orphan;
414        mso-outline-level:3;
415        font-size:13.5pt;
416        font-family:"Times New Roman","serif";
417        mso-fareast-font-family:"Times New Roman";
418        mso-fareast-theme-font:minor-fareast;
419        font-weight:bold;}
420h4
421        {mso-style-priority:9;
422        mso-style-unhide:no;
423        mso-style-qformat:yes;
424        mso-style-link:"Heading 4 Char";
425        margin-top:10.0pt;
426        margin-right:0in;
427        margin-bottom:0in;
428        margin-left:0in;
429        margin-bottom:.0001pt;
430        mso-pagination:widow-orphan;
431        page-break-after:avoid;
432        mso-outline-level:4;
433        font-size:13.0pt;
434        font-family:"Cambria","serif";
435        mso-fareast-font-family:"Times New Roman";
436        mso-fareast-theme-font:minor-fareast;
437        mso-bidi-font-family:"Times New Roman";
438        color:#4F81BD;
439        font-weight:bold;
440        font-style:italic;}
441h5
442        {mso-style-priority:9;
443        mso-style-unhide:no;
444        mso-style-qformat:yes;
445        mso-style-link:"Heading 5 Char";
446        mso-margin-top-alt:auto;
447        margin-right:0in;
448        mso-margin-bottom-alt:auto;
449        margin-left:0in;
450        mso-pagination:widow-orphan;
451        mso-outline-level:5;
452        font-size:12.0pt;
453        font-family:"Times New Roman","serif";
454        mso-fareast-font-family:"Times New Roman";
455        mso-fareast-theme-font:minor-fareast;
456        color:#4F4FFF;
457        font-weight:bold;}
458p.MsoTitle, li.MsoTitle, div.MsoTitle
459        {mso-style-noshow:yes;
460        mso-style-priority:10;
461        mso-style-unhide:no;
462        mso-style-qformat:yes;
463        mso-style-link:"Title Char";
464        margin-top:0in;
465        margin-right:0in;
466        margin-bottom:15.0pt;
467        margin-left:0in;
468        mso-pagination:widow-orphan;
469        font-size:26.0pt;
470        font-family:"Cambria","serif";
471        mso-fareast-font-family:"Times New Roman";
472        mso-fareast-theme-font:minor-fareast;
473        mso-bidi-font-family:"Times New Roman";
474        color:#17365D;
475        letter-spacing:.25pt;}
476a:link, span.MsoHyperlink
477        {mso-style-noshow:yes;
478        mso-style-priority:99;
479        color:blue;
480        text-decoration:underline;
481        text-underline:single;}
482a:visited, span.MsoHyperlinkFollowed
483        {mso-style-noshow:yes;
484        mso-style-priority:99;
485        color:purple;
486        text-decoration:underline;
487        text-underline:single;}
488p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
489        {mso-style-noshow:yes;
490        mso-style-priority:99;
491        mso-style-link:"Document Map Char";
492        margin:0in;
493        margin-bottom:.0001pt;
494        mso-pagination:widow-orphan;
495        font-size:8.0pt;
496        font-family:"Tahoma","sans-serif";
497        mso-fareast-font-family:"Times New Roman";
498        mso-fareast-theme-font:minor-fareast;}
499p
500        {mso-style-noshow:yes;
501        mso-style-priority:99;
502        mso-margin-top-alt:auto;
503        margin-right:0in;
504        mso-margin-bottom-alt:auto;
505        margin-left:0in;
506        mso-pagination:widow-orphan;
507        font-size:12.0pt;
508        font-family:"Times New Roman","serif";
509        mso-fareast-font-family:"Times New Roman";
510        mso-fareast-theme-font:minor-fareast;}
511pre
512        {mso-style-noshow:yes;
513        mso-style-priority:99;
514        mso-style-link:"HTML Preformatted Char";
515        margin:0in;
516        margin-bottom:.0001pt;
517        mso-pagination:widow-orphan;
518        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;
519        font-size:10.0pt;
520        font-family:"Courier New";
521        mso-fareast-font-family:"Times New Roman";
522        mso-fareast-theme-font:minor-fareast;}
523p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
524        {mso-style-noshow:yes;
525        mso-style-priority:99;
526        mso-style-link:"Balloon Text Char";
527        margin:0in;
528        margin-bottom:.0001pt;
529        mso-pagination:widow-orphan;
530        font-size:8.0pt;
531        font-family:"Tahoma","sans-serif";
532        mso-fareast-font-family:"Times New Roman";
533        mso-fareast-theme-font:minor-fareast;}
534span.MsoPlaceholderText
535        {mso-style-noshow:yes;
536        mso-style-priority:99;
537        mso-style-unhide:no;
538        color:gray;}
539p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
540        {mso-style-noshow:yes;
541        mso-style-priority:1;
542        mso-style-unhide:no;
543        mso-style-qformat:yes;
544        margin:0in;
545        margin-bottom:.0001pt;
546        mso-pagination:widow-orphan;
547        font-size:12.0pt;
548        font-family:"Times New Roman","serif";
549        mso-fareast-font-family:"Times New Roman";
550        mso-fareast-theme-font:minor-fareast;}
551p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
552        {mso-style-noshow:yes;
553        mso-style-priority:34;
554        mso-style-unhide:no;
555        mso-style-qformat:yes;
556        margin-top:0in;
557        margin-right:0in;
558        margin-bottom:0in;
559        margin-left:.5in;
560        margin-bottom:.0001pt;
561        mso-pagination:widow-orphan;
562        font-size:12.0pt;
563        font-family:"Times New Roman","serif";
564        mso-fareast-font-family:"Times New Roman";
565        mso-fareast-theme-font:minor-fareast;}
566span.MsoIntenseReference
567        {mso-style-priority:32;
568        mso-style-unhide:no;
569        mso-style-qformat:yes;
570        font-variant:small-caps;
571        color:#C0504D;
572        letter-spacing:.25pt;
573        font-weight:bold;
574        text-decoration:underline;
575        text-underline:single;}
576span.Heading1Char
577        {mso-style-name:"Heading 1 Char";
578        mso-style-priority:9;
579        mso-style-unhide:no;
580        mso-style-locked:yes;
581        mso-style-link:"Heading 1";
582        font-family:"Times New Roman","serif";
583        mso-ascii-font-family:"Times New Roman";
584        mso-hansi-font-family:"Times New Roman";
585        mso-bidi-font-family:"Times New Roman";
586        font-weight:bold;}
587span.Heading2Char
588        {mso-style-name:"Heading 2 Char";
589        mso-style-noshow:yes;
590        mso-style-priority:9;
591        mso-style-unhide:no;
592        mso-style-locked:yes;
593        mso-style-link:"Heading 2";
594        font-family:"Times New Roman","serif";
595        mso-ascii-font-family:"Times New Roman";
596        mso-hansi-font-family:"Times New Roman";
597        mso-bidi-font-family:"Times New Roman";
598        font-weight:bold;}
599span.Heading3Char
600        {mso-style-name:"Heading 3 Char";
601        mso-style-noshow:yes;
602        mso-style-priority:9;
603        mso-style-unhide:no;
604        mso-style-locked:yes;
605        mso-style-link:"Heading 3";
606        font-family:"Times New Roman","serif";
607        mso-ascii-font-family:"Times New Roman";
608        mso-hansi-font-family:"Times New Roman";
609        mso-bidi-font-family:"Times New Roman";
610        font-weight:bold;}
611span.Heading4Char
612        {mso-style-name:"Heading 4 Char";
613        mso-style-noshow:yes;
614        mso-style-priority:9;
615        mso-style-unhide:no;
616        mso-style-locked:yes;
617        mso-style-link:"Heading 4";
618        font-family:"Cambria","serif";
619        mso-ascii-font-family:Cambria;
620        mso-hansi-font-family:Cambria;
621        color:#4F81BD;
622        font-weight:bold;
623        font-style:italic;}
624span.Heading5Char
625        {mso-style-name:"Heading 5 Char";
626        mso-style-noshow:yes;
627        mso-style-priority:9;
628        mso-style-unhide:no;
629        mso-style-locked:yes;
630        mso-style-link:"Heading 5";
631        font-family:"Times New Roman","serif";
632        mso-ascii-font-family:"Times New Roman";
633        mso-hansi-font-family:"Times New Roman";
634        mso-bidi-font-family:"Times New Roman";
635        color:#4F4FFF;
636        font-weight:bold;}
637span.HTMLPreformattedChar
638        {mso-style-name:"HTML Preformatted Char";
639        mso-style-noshow:yes;
640        mso-style-priority:99;
641        mso-style-unhide:no;
642        mso-style-locked:yes;
643        mso-style-link:"HTML Preformatted";
644        font-family:"Courier New";
645        mso-ascii-font-family:"Courier New";
646        mso-hansi-font-family:"Courier New";
647        mso-bidi-font-family:"Courier New";}
648span.TitleChar
649        {mso-style-name:"Title Char";
650        mso-style-priority:10;
651        mso-style-unhide:no;
652        mso-style-locked:yes;
653        mso-style-link:Title;
654        font-family:"Cambria","serif";
655        mso-ascii-font-family:Cambria;
656        mso-hansi-font-family:Cambria;
657        color:#17365D;
658        letter-spacing:.25pt;}
659span.DocumentMapChar
660        {mso-style-name:"Document Map Char";
661        mso-style-noshow:yes;
662        mso-style-priority:99;
663        mso-style-unhide:no;
664        mso-style-locked:yes;
665        mso-style-link:"Document Map";
666        font-family:"Tahoma","sans-serif";
667        mso-ascii-font-family:Tahoma;
668        mso-hansi-font-family:Tahoma;
669        mso-bidi-font-family:Tahoma;}
670span.BalloonTextChar
671        {mso-style-name:"Balloon Text Char";
672        mso-style-noshow:yes;
673        mso-style-priority:99;
674        mso-style-unhide:no;
675        mso-style-locked:yes;
676        mso-style-link:"Balloon Text";
677        font-family:"Tahoma","sans-serif";
678        mso-ascii-font-family:Tahoma;
679        mso-hansi-font-family:Tahoma;
680        mso-bidi-font-family:Tahoma;}
681p.msotitlecxspfirst, li.msotitlecxspfirst, div.msotitlecxspfirst
682        {mso-style-name:msotitlecxspfirst;
683        mso-style-noshow:yes;
684        mso-style-priority:99;
685        mso-style-unhide:no;
686        margin:0in;
687        margin-bottom:.0001pt;
688        mso-pagination:widow-orphan;
689        font-size:26.0pt;
690        font-family:"Cambria","serif";
691        mso-fareast-font-family:"Times New Roman";
692        mso-fareast-theme-font:minor-fareast;
693        mso-bidi-font-family:"Times New Roman";
694        color:#17365D;
695        letter-spacing:.25pt;}
696p.msotitlecxspmiddle, li.msotitlecxspmiddle, div.msotitlecxspmiddle
697        {mso-style-name:msotitlecxspmiddle;
698        mso-style-noshow:yes;
699        mso-style-priority:99;
700        mso-style-unhide:no;
701        margin:0in;
702        margin-bottom:.0001pt;
703        mso-pagination:widow-orphan;
704        font-size:26.0pt;
705        font-family:"Cambria","serif";
706        mso-fareast-font-family:"Times New Roman";
707        mso-fareast-theme-font:minor-fareast;
708        mso-bidi-font-family:"Times New Roman";
709        color:#17365D;
710        letter-spacing:.25pt;}
711p.msotitlecxsplast, li.msotitlecxsplast, div.msotitlecxsplast
712        {mso-style-name:msotitlecxsplast;
713        mso-style-noshow:yes;
714        mso-style-priority:99;
715        mso-style-unhide:no;
716        margin-top:0in;
717        margin-right:0in;
718        margin-bottom:15.0pt;
719        margin-left:0in;
720        mso-pagination:widow-orphan;
721        font-size:26.0pt;
722        font-family:"Cambria","serif";
723        mso-fareast-font-family:"Times New Roman";
724        mso-fareast-theme-font:minor-fareast;
725        mso-bidi-font-family:"Times New Roman";
726        color:#17365D;
727        letter-spacing:.25pt;}
728p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
729        {mso-style-name:msolistparagraphcxspfirst;
730        mso-style-noshow:yes;
731        mso-style-priority:99;
732        mso-style-unhide:no;
733        margin-top:0in;
734        margin-right:0in;
735        margin-bottom:0in;
736        margin-left:.5in;
737        margin-bottom:.0001pt;
738        mso-pagination:widow-orphan;
739        font-size:12.0pt;
740        font-family:"Times New Roman","serif";
741        mso-fareast-font-family:"Times New Roman";
742        mso-fareast-theme-font:minor-fareast;}
743p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
744        {mso-style-name:msolistparagraphcxspmiddle;
745        mso-style-noshow:yes;
746        mso-style-priority:99;
747        mso-style-unhide:no;
748        margin-top:0in;
749        margin-right:0in;
750        margin-bottom:0in;
751        margin-left:.5in;
752        margin-bottom:.0001pt;
753        mso-pagination:widow-orphan;
754        font-size:12.0pt;
755        font-family:"Times New Roman","serif";
756        mso-fareast-font-family:"Times New Roman";
757        mso-fareast-theme-font:minor-fareast;}
758p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
759        {mso-style-name:msolistparagraphcxsplast;
760        mso-style-noshow:yes;
761        mso-style-priority:99;
762        mso-style-unhide:no;
763        margin-top:0in;
764        margin-right:0in;
765        margin-bottom:0in;
766        margin-left:.5in;
767        margin-bottom:.0001pt;
768        mso-pagination:widow-orphan;
769        font-size:12.0pt;
770        font-family:"Times New Roman","serif";
771        mso-fareast-font-family:"Times New Roman";
772        mso-fareast-theme-font:minor-fareast;}
773p.msochpdefault, li.msochpdefault, div.msochpdefault
774        {mso-style-name:msochpdefault;
775        mso-style-noshow:yes;
776        mso-style-priority:99;
777        mso-style-unhide:no;
778        mso-margin-top-alt:auto;
779        margin-right:0in;
780        mso-margin-bottom-alt:auto;
781        margin-left:0in;
782        mso-pagination:widow-orphan;
783        font-size:10.0pt;
784        font-family:"Calibri","sans-serif";
785        mso-fareast-font-family:"Times New Roman";
786        mso-fareast-theme-font:minor-fareast;
787        mso-bidi-font-family:Calibri;}
788.MsoChpDefault
789        {mso-style-type:export-only;
790        mso-default-props:yes;
791        font-size:10.0pt;
792        mso-ansi-font-size:10.0pt;
793        mso-bidi-font-size:10.0pt;
794        font-family:"Calibri","sans-serif";
795        mso-ascii-font-family:Calibri;
796        mso-hansi-font-family:Calibri;
797        mso-bidi-font-family:Calibri;}
798@page WordSection1
799        {size:8.5in 11.0in;
800        margin:1.0in 1.0in 1.0in 1.0in;
801        mso-header-margin:.5in;
802        mso-footer-margin:.5in;
803        mso-paper-source:0;}
804div.WordSection1
805        {page:WordSection1;}
806 /* List Definitions */
807 @list l0
808        {mso-list-id:82917343;
809        mso-list-type:hybrid;
810        mso-list-template-ids:-1527319822 -2100533712 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
811@list l0:level1
812        {mso-level-tab-stop:none;
813        mso-level-number-position:left;
814        margin-left:.75in;
815        text-indent:-.25in;}
816@list l0:level2
817        {mso-level-number-format:alpha-lower;
818        mso-level-tab-stop:none;
819        mso-level-number-position:left;
820        margin-left:1.25in;
821        text-indent:-.25in;}
822@list l0:level3
823        {mso-level-number-format:roman-lower;
824        mso-level-tab-stop:none;
825        mso-level-number-position:right;
826        margin-left:1.75in;
827        text-indent:-9.0pt;}
828@list l0:level4
829        {mso-level-tab-stop:none;
830        mso-level-number-position:left;
831        margin-left:2.25in;
832        text-indent:-.25in;}
833@list l0:level5
834        {mso-level-number-format:alpha-lower;
835        mso-level-tab-stop:none;
836        mso-level-number-position:left;
837        margin-left:2.75in;
838        text-indent:-.25in;}
839@list l0:level6
840        {mso-level-number-format:roman-lower;
841        mso-level-tab-stop:none;
842        mso-level-number-position:right;
843        margin-left:3.25in;
844        text-indent:-9.0pt;}
845@list l0:level7
846        {mso-level-tab-stop:none;
847        mso-level-number-position:left;
848        margin-left:3.75in;
849        text-indent:-.25in;}
850@list l0:level8
851        {mso-level-number-format:alpha-lower;
852        mso-level-tab-stop:none;
853        mso-level-number-position:left;
854        margin-left:4.25in;
855        text-indent:-.25in;}
856@list l0:level9
857        {mso-level-number-format:roman-lower;
858        mso-level-tab-stop:none;
859        mso-level-number-position:right;
860        margin-left:4.75in;
861        text-indent:-9.0pt;}
862@list l1
863        {mso-list-id:236667377;
864        mso-list-type:hybrid;
865        mso-list-template-ids:-513138304 1385070818 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
866@list l1:level1
867        {mso-level-tab-stop:none;
868        mso-level-number-position:left;
869        margin-left:.75in;
870        text-indent:-.25in;}
871@list l1:level2
872        {mso-level-number-format:alpha-lower;
873        mso-level-tab-stop:none;
874        mso-level-number-position:left;
875        margin-left:1.25in;
876        text-indent:-.25in;}
877@list l1:level3
878        {mso-level-number-format:roman-lower;
879        mso-level-tab-stop:none;
880        mso-level-number-position:right;
881        margin-left:1.75in;
882        text-indent:-9.0pt;}
883@list l1:level4
884        {mso-level-tab-stop:none;
885        mso-level-number-position:left;
886        margin-left:2.25in;
887        text-indent:-.25in;}
888@list l1:level5
889        {mso-level-number-format:alpha-lower;
890        mso-level-tab-stop:none;
891        mso-level-number-position:left;
892        margin-left:2.75in;
893        text-indent:-.25in;}
894@list l1:level6
895        {mso-level-number-format:roman-lower;
896        mso-level-tab-stop:none;
897        mso-level-number-position:right;
898        margin-left:3.25in;
899        text-indent:-9.0pt;}
900@list l1:level7
901        {mso-level-tab-stop:none;
902        mso-level-number-position:left;
903        margin-left:3.75in;
904        text-indent:-.25in;}
905@list l1:level8
906        {mso-level-number-format:alpha-lower;
907        mso-level-tab-stop:none;
908        mso-level-number-position:left;
909        margin-left:4.25in;
910        text-indent:-.25in;}
911@list l1:level9
912        {mso-level-number-format:roman-lower;
913        mso-level-tab-stop:none;
914        mso-level-number-position:right;
915        margin-left:4.75in;
916        text-indent:-9.0pt;}
917@list l2
918        {mso-list-id:533275380;
919        mso-list-type:hybrid;
920        mso-list-template-ids:-1319630076 -1606007952 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
921@list l2:level1
922        {mso-level-tab-stop:none;
923        mso-level-number-position:left;
924        margin-left:.75in;
925        text-indent:-.25in;}
926@list l2:level2
927        {mso-level-number-format:alpha-lower;
928        mso-level-tab-stop:none;
929        mso-level-number-position:left;
930        margin-left:1.25in;
931        text-indent:-.25in;}
932@list l2:level3
933        {mso-level-number-format:roman-lower;
934        mso-level-tab-stop:none;
935        mso-level-number-position:right;
936        margin-left:1.75in;
937        text-indent:-9.0pt;}
938@list l2:level4
939        {mso-level-tab-stop:none;
940        mso-level-number-position:left;
941        margin-left:2.25in;
942        text-indent:-.25in;}
943@list l2:level5
944        {mso-level-number-format:alpha-lower;
945        mso-level-tab-stop:none;
946        mso-level-number-position:left;
947        margin-left:2.75in;
948        text-indent:-.25in;}
949@list l2:level6
950        {mso-level-number-format:roman-lower;
951        mso-level-tab-stop:none;
952        mso-level-number-position:right;
953        margin-left:3.25in;
954        text-indent:-9.0pt;}
955@list l2:level7
956        {mso-level-tab-stop:none;
957        mso-level-number-position:left;
958        margin-left:3.75in;
959        text-indent:-.25in;}
960@list l2:level8
961        {mso-level-number-format:alpha-lower;
962        mso-level-tab-stop:none;
963        mso-level-number-position:left;
964        margin-left:4.25in;
965        text-indent:-.25in;}
966@list l2:level9
967        {mso-level-number-format:roman-lower;
968        mso-level-tab-stop:none;
969        mso-level-number-position:right;
970        margin-left:4.75in;
971        text-indent:-9.0pt;}
972@list l3
973        {mso-list-id:588542776;
974        mso-list-type:hybrid;
975        mso-list-template-ids:477805396 -2056748102 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
976@list l3:level1
977        {mso-level-tab-stop:none;
978        mso-level-number-position:left;
979        margin-left:.75in;
980        text-indent:-.25in;}
981@list l3:level2
982        {mso-level-number-format:alpha-lower;
983        mso-level-tab-stop:none;
984        mso-level-number-position:left;
985        margin-left:1.25in;
986        text-indent:-.25in;}
987@list l3:level3
988        {mso-level-number-format:roman-lower;
989        mso-level-tab-stop:none;
990        mso-level-number-position:right;
991        margin-left:1.75in;
992        text-indent:-9.0pt;}
993@list l3:level4
994        {mso-level-tab-stop:none;
995        mso-level-number-position:left;
996        margin-left:2.25in;
997        text-indent:-.25in;}
998@list l3:level5
999        {mso-level-number-format:alpha-lower;
1000        mso-level-tab-stop:none;
1001        mso-level-number-position:left;
1002        margin-left:2.75in;
1003        text-indent:-.25in;}
1004@list l3:level6
1005        {mso-level-number-format:roman-lower;
1006        mso-level-tab-stop:none;
1007        mso-level-number-position:right;
1008        margin-left:3.25in;
1009        text-indent:-9.0pt;}
1010@list l3:level7
1011        {mso-level-tab-stop:none;
1012        mso-level-number-position:left;
1013        margin-left:3.75in;
1014        text-indent:-.25in;}
1015@list l3:level8
1016        {mso-level-number-format:alpha-lower;
1017        mso-level-tab-stop:none;
1018        mso-level-number-position:left;
1019        margin-left:4.25in;
1020        text-indent:-.25in;}
1021@list l3:level9
1022        {mso-level-number-format:roman-lower;
1023        mso-level-tab-stop:none;
1024        mso-level-number-position:right;
1025        margin-left:4.75in;
1026        text-indent:-9.0pt;}
1027@list l4
1028        {mso-list-id:854225785;
1029        mso-list-type:hybrid;
1030        mso-list-template-ids:-2071413312 1417604178 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1031@list l4:level1
1032        {mso-level-tab-stop:none;
1033        mso-level-number-position:left;
1034        margin-left:.75in;
1035        text-indent:-.25in;}
1036@list l4:level2
1037        {mso-level-number-format:alpha-lower;
1038        mso-level-tab-stop:none;
1039        mso-level-number-position:left;
1040        margin-left:1.25in;
1041        text-indent:-.25in;}
1042@list l4:level3
1043        {mso-level-number-format:roman-lower;
1044        mso-level-tab-stop:none;
1045        mso-level-number-position:right;
1046        margin-left:1.75in;
1047        text-indent:-9.0pt;}
1048@list l4:level4
1049        {mso-level-tab-stop:none;
1050        mso-level-number-position:left;
1051        margin-left:2.25in;
1052        text-indent:-.25in;}
1053@list l4:level5
1054        {mso-level-number-format:alpha-lower;
1055        mso-level-tab-stop:none;
1056        mso-level-number-position:left;
1057        margin-left:2.75in;
1058        text-indent:-.25in;}
1059@list l4:level6
1060        {mso-level-number-format:roman-lower;
1061        mso-level-tab-stop:none;
1062        mso-level-number-position:right;
1063        margin-left:3.25in;
1064        text-indent:-9.0pt;}
1065@list l4:level7
1066        {mso-level-tab-stop:none;
1067        mso-level-number-position:left;
1068        margin-left:3.75in;
1069        text-indent:-.25in;}
1070@list l4:level8
1071        {mso-level-number-format:alpha-lower;
1072        mso-level-tab-stop:none;
1073        mso-level-number-position:left;
1074        margin-left:4.25in;
1075        text-indent:-.25in;}
1076@list l4:level9
1077        {mso-level-number-format:roman-lower;
1078        mso-level-tab-stop:none;
1079        mso-level-number-position:right;
1080        margin-left:4.75in;
1081        text-indent:-9.0pt;}
1082@list l5
1083        {mso-list-id:1022125565;
1084        mso-list-type:hybrid;
1085        mso-list-template-ids:-482838388 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1086@list l5:level1
1087        {mso-level-tab-stop:none;
1088        mso-level-number-position:left;
1089        margin-left:1.0in;
1090        text-indent:-.25in;}
1091@list l5:level2
1092        {mso-level-number-format:alpha-lower;
1093        mso-level-tab-stop:none;
1094        mso-level-number-position:left;
1095        margin-left:1.5in;
1096        text-indent:-.25in;}
1097@list l5:level3
1098        {mso-level-number-format:roman-lower;
1099        mso-level-tab-stop:none;
1100        mso-level-number-position:right;
1101        margin-left:2.0in;
1102        text-indent:-9.0pt;}
1103@list l5:level4
1104        {mso-level-tab-stop:none;
1105        mso-level-number-position:left;
1106        margin-left:2.5in;
1107        text-indent:-.25in;}
1108@list l5:level5
1109        {mso-level-number-format:alpha-lower;
1110        mso-level-tab-stop:none;
1111        mso-level-number-position:left;
1112        margin-left:3.0in;
1113        text-indent:-.25in;}
1114@list l5:level6
1115        {mso-level-number-format:roman-lower;
1116        mso-level-tab-stop:none;
1117        mso-level-number-position:right;
1118        margin-left:3.5in;
1119        text-indent:-9.0pt;}
1120@list l5:level7
1121        {mso-level-tab-stop:none;
1122        mso-level-number-position:left;
1123        margin-left:4.0in;
1124        text-indent:-.25in;}
1125@list l5:level8
1126        {mso-level-number-format:alpha-lower;
1127        mso-level-tab-stop:none;
1128        mso-level-number-position:left;
1129        margin-left:4.5in;
1130        text-indent:-.25in;}
1131@list l5:level9
1132        {mso-level-number-format:roman-lower;
1133        mso-level-tab-stop:none;
1134        mso-level-number-position:right;
1135        margin-left:5.0in;
1136        text-indent:-9.0pt;}
1137@list l6
1138        {mso-list-id:1750418215;
1139        mso-list-type:hybrid;
1140        mso-list-template-ids:-2112038656 -111739422 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1141@list l6:level1
1142        {mso-level-tab-stop:none;
1143        mso-level-number-position:left;
1144        margin-left:.75in;
1145        text-indent:-.25in;}
1146@list l6:level2
1147        {mso-level-number-format:alpha-lower;
1148        mso-level-tab-stop:none;
1149        mso-level-number-position:left;
1150        margin-left:1.25in;
1151        text-indent:-.25in;}
1152@list l6:level3
1153        {mso-level-number-format:roman-lower;
1154        mso-level-tab-stop:none;
1155        mso-level-number-position:right;
1156        margin-left:1.75in;
1157        text-indent:-9.0pt;}
1158@list l6:level4
1159        {mso-level-tab-stop:none;
1160        mso-level-number-position:left;
1161        margin-left:2.25in;
1162        text-indent:-.25in;}
1163@list l6:level5
1164        {mso-level-number-format:alpha-lower;
1165        mso-level-tab-stop:none;
1166        mso-level-number-position:left;
1167        margin-left:2.75in;
1168        text-indent:-.25in;}
1169@list l6:level6
1170        {mso-level-number-format:roman-lower;
1171        mso-level-tab-stop:none;
1172        mso-level-number-position:right;
1173        margin-left:3.25in;
1174        text-indent:-9.0pt;}
1175@list l6:level7
1176        {mso-level-tab-stop:none;
1177        mso-level-number-position:left;
1178        margin-left:3.75in;
1179        text-indent:-.25in;}
1180@list l6:level8
1181        {mso-level-number-format:alpha-lower;
1182        mso-level-tab-stop:none;
1183        mso-level-number-position:left;
1184        margin-left:4.25in;
1185        text-indent:-.25in;}
1186@list l6:level9
1187        {mso-level-number-format:roman-lower;
1188        mso-level-tab-stop:none;
1189        mso-level-number-position:right;
1190        margin-left:4.75in;
1191        text-indent:-9.0pt;}
1192ol
1193        {margin-bottom:0in;}
1194ul
1195        {margin-bottom:0in;}
1196-->
1197</style>
1198<!--[if gte mso 10]>
1199<style>
1200 /* Style Definitions */
1201 table.MsoNormalTable
1202        {mso-style-name:"Table Normal";
1203        mso-tstyle-rowband-size:0;
1204        mso-tstyle-colband-size:0;
1205        mso-style-noshow:yes;
1206        mso-style-priority:99;
1207        mso-style-parent:"";
1208        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1209        mso-para-margin:0in;
1210        mso-para-margin-bottom:.0001pt;
1211        mso-pagination:widow-orphan;
1212        font-size:10.0pt;
1213        font-family:"Calibri","sans-serif";}
1214</style>
1215<![endif]--><!--[if gte mso 9]><xml>
1216 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1217</xml><![endif]--><!--[if gte mso 9]><xml>
1218 <o:shapelayout v:ext="edit">
1219  <o:idmap v:ext="edit" data="1"/>
1220 </o:shapelayout></xml><![endif]-->
1221</head>
1222
1223<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1224
1225<div class=WordSection1>
1226
1227<h1><span style='mso-fareast-font-family:"Times New Roman"'>Charge Flipping in
1228GSAS-II - jadarite<o:p></o:p></span></h1>
1229
1230<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1>
1231
1232<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
1233of jadarite (aka “kryptonite”) from powder diffraction data via charge flipping.
1234This structure was originally solved by Pam Whitfield from laboratory powder
1235data in the space group P2<sub>1</sub>/c. </p>
1236
1237<p class=MsoNormal>If you have not done so already, <a
1238href="Starting%20GSAS.htm">start GSAS-II</a> and open the GSAS-II project file
1239(I called it jadarite.gpx) you saved from the second part of the <a
1240href="Fit%20Peaks.htm#kryptonite_peak_fit">peak fitting-indexing exercise</a>.
1241If you didn’t do that exercise, do it now.</p>
1242
1243<h2>Step 1. Setup for Pawley refinement</h2>
1244
1245<p class=MsoNormal>There are a number of steps that must be done in preparation
1246for a Pawley refinement after having completed the unit cell indexing and new
1247phase creation. These cover two things: one is to prepare the powder pattern
1248(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
1249
1250<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1251style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1252style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1253<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1254mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1255in the GSAS-II data tree for the PWDR data set and expand the plot so that the
1256region near d=1.0Å is readily seen. This is ~24deg 2<span style='font-family:
1257Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1258mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1259symbol;mso-symbol-font-family:Symbol'>Q</span></span>. It is an area relatively
1260clear of peaks and makes a good place to end the calculations with a reflection
1261set of ~1Å resolution as needed for charge flipping. Enter <b style='mso-bidi-font-weight:
1262normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1263minor-latin;mso-hansi-theme-font:minor-latin'>24</span></b> for <b
1264style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1265mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Tmax</span></b>
1266as the upper limit and make a note of the exact d-spacing (0.9945Å) using the
1267mouse cursor on the plot.</p>
1268
1269<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1270style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1271style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1272<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1273mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1274Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
1275style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1276mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
1277style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1278mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
1279profile</span></b> to recover the default values. The peak fitting done earlier
1280is over a much more limited range of 2<span style='font-family:Symbol;
1281mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1282mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1283symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that will
1284not extrapolate well over the wider range to be used in the Pawley refinement.
1285We will refine them again later.</p>
1286
1287<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1288style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1289style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1290<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1291mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b>
1292and uncheck refinement of <b style='mso-bidi-font-weight:normal'><span
1293style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1294mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
1295
1296<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1297style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1298style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1299to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1300mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1301to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1302"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1303minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
1304normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1305minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
1306box and enter the d-spacing (0.9945) into the <b style='mso-bidi-font-weight:
1307normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1308minor-latin;mso-hansi-theme-font:minor-latin'>Pawley dmin</span></b> box.</p>
1309
1310<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
1311style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1312mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p>
1313
1314<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1315 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1316 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1317 <v:stroke joinstyle="miter"/>
1318 <v:formulas>
1319  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1320  <v:f eqn="sum @0 1 0"/>
1321  <v:f eqn="sum 0 0 @1"/>
1322  <v:f eqn="prod @2 1 2"/>
1323  <v:f eqn="prod @3 21600 pixelWidth"/>
1324  <v:f eqn="prod @3 21600 pixelHeight"/>
1325  <v:f eqn="sum @0 0 1"/>
1326  <v:f eqn="prod @6 1 2"/>
1327  <v:f eqn="prod @7 21600 pixelWidth"/>
1328  <v:f eqn="sum @8 21600 0"/>
1329  <v:f eqn="prod @7 21600 pixelHeight"/>
1330  <v:f eqn="sum @10 21600 0"/>
1331 </v:formulas>
1332 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1333 <o:lock v:ext="edit" aspectratio="t"/>
1334</v:shapetype><v:shape id="_x0000_i1047" type="#_x0000_t75" style='width:542.25pt;
1335 height:356.25pt;visibility:visible;mso-wrap-style:square'>
1336 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image001.png" o:title=""/>
1337</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475
1338src="Charge%20Flipping%20in%20GSAS_files/image002.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
1339
1340<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1341style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1342mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
1343for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
1344style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1345mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a
1346dialog box will appear</p>
1347
1348<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1349 id="Picture_x0020_5" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:259.5pt;
1350 height:252pt;visibility:visible;mso-wrap-style:square'>
1351 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image003.png" o:title=""/>
1352</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1353src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
1354
1355<p class=MsoNormal>Select either choice; the desired data set will be added to
1356this phase for analysis. The data tab now shows the new data set; check the <b
1357style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1358mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
1359button to see the full information</p>
1360
1361<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1362 id="Picture_x0020_25" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:359.25pt;
1363 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1364 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image005.png" o:title=""/>
1365</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=535
1366src="Charge%20Flipping%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
1367
1368<p class=MsoNormal>I’ve stretched the window slightly to see the entire
1369contents. This is the location for all the phase dependent parameters for this
1370histogram. Notice that it includes phase fraction, size &amp; mustrain as well
1371as preferred orientation, elastic strain and extinction corrections. The
1372Babinet correction is intended for protein work where a significant region of
1373the structure is disordered solvent. There are buttons for plotting size and
1374mustrain surfaces</p>
1375
1376<p class=MsoNormal>and preferred orientation correction curves.</p>
1377
1378<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1379style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1380mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
1381empty except for column headings. Do <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'>Operations/Pawley create</span></b>; this
1384makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
1385normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1386minor-latin;mso-hansi-theme-font:minor-latin'>Pawley dmin</span></b>. The table
1387should list reflections 0-629. Select and check the <b style='mso-bidi-font-weight:
1388normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1389minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column using
1390the same technique you used for the peak list. </p>
1391
1392<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1393 id="Picture_x0020_4" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:375pt;
1394 height:225pt;visibility:visible;mso-wrap-style:square'>
1395 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image007.png" o:title=""/>
1396</v:shape><![endif]--><![if !vml]><img border=0 width=500 height=300
1397src="Charge%20Flipping%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
1398
1399<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
1400you didn’t skip a step as it might not work correctly if you did.</p>
1401
1402<h2>Step 2 Pawley refinement</h2>
1403
1404<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
1405normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1406minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
1407the main GSAS-II data tree window. Before it begins a backup of the project
1408file is made; the name will be jadarite.bck0.gpx. It can be used to recover
1409from a bad refinement. A progress dialog box will appear showing the residual
1410as the refinement proceeds. My refinement completed with Rwp ~15.5%; a dialog
1411box appears asking if you wish to load the result. Press <b style='mso-bidi-font-weight:
1412normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1413minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. To see the plot
1414select the PWDR line in the GSAS-II data tree (I’ve adjusted the width and
1415height).</p>
1416
1417<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1418 id="Picture_x0020_7" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
1419 height:450pt;visibility:visible;mso-wrap-style:square'>
1420 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/>
1421</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1422src="Charge%20Flipping%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
1423
1424<p class=MsoNormal>It is evident from examining the plot that improvement can
1425be had by refining the lattice parameters. Go to <b style='mso-bidi-font-weight:
1426normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1427minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> in
1428the GSAS-II data tree and check the <b style='mso-bidi-font-weight:normal'><span
1429style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1430mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Repeat <b
1431style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1432mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
1433I obtained a new residual of 10.36%.</p>
1434
1435<p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span
1436style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1437mso-hansi-theme-font:minor-latin'>Instrument parameters</span></b> for the PWDR
1438data set in the GSAS-II data tree and check <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'>U</span></b>,<b style='mso-bidi-font-weight:
1441normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1442minor-latin;mso-hansi-theme-font:minor-latin'> V</span></b>,<b
1443style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1444mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> W</span></b>,<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'> X </span></b>&amp;<b
1447style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1448mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Y</span></b>.
1449Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1450mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>;
1451I obtained an improved residual of 9.7% with a much better fit at the high
1452angle part of the pattern.</p>
1453
1454<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1455 id="Picture_x0020_8" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1456 height:450pt;visibility:visible;mso-wrap-style:square'>
1457 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/>
1458</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1459src="Charge%20Flipping%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
1460
1461<p class=MsoNormal>This may be good enough to try charge flipping.</p>
1462
1463<h2>Step 3 Charge flipping</h2>
1464
1465<p class=MsoNormal>A few steps are needed to set up for a charge flipping run.
1466Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1467mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1468and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1469"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1470minor-latin'>Charge flip controls</span></b> in the middle of the <b
1471style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1472mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1473tab.</p>
1474
1475<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1476mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1477"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1478</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
1479style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1480mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b
1481style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1482mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
148311bmb_6231.fxye Bank 1</span></b> (the only choice!). This makes the reflection
1484set to be used those in <b style='mso-bidi-font-weight:normal'><span
1485style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1486mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR
1487data set; these should match the Pawley reflection set.</p>
1488
1489<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1490mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1491"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1492</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
1493style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1494mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <b
1495style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1496mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map
1497controls</span></b>) to <b style='mso-bidi-font-weight:normal'><span
1498style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1499mso-hansi-theme-font:minor-latin'>10%</span></b>. This controls the map search
1500routine.</p>
1501
1502<p class=MsoNormal>For powder data it is not usually advisable to select a <b
1503style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1504mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing
1505element</span></b>; if selected a periodic table appears – select an element or
1506‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1507mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None’</span></b>.
1508The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1509mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b>
1510defines the map spacing and thus the extent of the reflection set; the observed
1511reflection set is zero filled to this limit for charge flipping. The <b
1512style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1513mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b>
1514and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1515mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b>
1516determine the lower threshold and upper limit for charge flipping,
1517respectively. The latter is used to avoid “Uranium solutions” in the result.
1518Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1519"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1520minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
1521ones. The default (<b style='mso-bidi-font-weight:normal'><span
1522style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1523mso-hansi-theme-font:minor-latin'>20</span></b>) is suitable for kryptonite.</p>
1524
1525<p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span
1526style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1527mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a
1528progress bar dialog will appear that tracks the residual found in each charge
1529flipping cycle. It will quickly drop to some level and then perhaps drop again
1530into the 20-30% range for a successful charge flipping run. Press <b
1531style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1532mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
1533to stop the charge flipping; a peak list and a drawing of the solution will
1534appear. One of my runs gave</p>
1535
1536<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1537 id="_x0000_i1041" type="#_x0000_t75" style='width:337.5pt;height:225pt;
1538 visibility:visible;mso-wrap-style:square'>
1539 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image013.png" o:title=""/>
1540</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300
1541src="Charge%20Flipping%20in%20GSAS_files/image014.gif" v:shapes="_x0000_i1041"><![endif]></span></p>
1542
1543<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1544
1545<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1546 id="Picture_x0020_1" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:338.25pt;
1547 height:289.5pt;visibility:visible;mso-wrap-style:square'>
1548 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image015.png" o:title=""
1549  croptop="2431f" cropbottom="25578f" cropleft="38673f" cropright="11746f"/>
1550</v:shape><![endif]--><![if !vml]><img border=0 width=451 height=386
1551src="Charge%20Flipping%20in%20GSAS_files/image016.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
1552
1553<p class=MsoNormal>The result looks very promising! Charge flipping operates
1554without regard to symmetry and GSAS-II attempts to locate the map with respect
1555to the symmetry elements from the computed reflection phases. Errors in these
1556phases can disrupt this process so that the map and peak positions are offset
1557from their true positions. To discover this and fix it, rotate the drawing
1558around to check that atom positions are related via the inversion center (the
1559multicolored cross in the center of the cell. NB: only works if structure has
1560an inversion center!). Avoid motions with the right mouse button pressed, this
1561moves the cross. To recover, press 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'>C</span></b>’ key to reset the cross to the
1564cell center. If you find an offset to the map, orient it so the offset is
1565horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span
1566style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1567mso-hansi-theme-font:minor-latin'>L</span></b>, <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'>R</span></b>, <b
1570style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1571mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
1572or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b>
1574keys to shift the map and peaks as needed. The shift is in resolution units
1575(0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the
1576peak positions in the table are updated as the offset is changed. In this case,
1577I needed just a single step to correct the map offset. NB: you can use these
1578keys to move the result anywhere you wish, e.g. to select a different origin
1579for the structure but pay attention to the location of symmetry elements.</p>
1580
1581<h2>Step 4 Obtain solution from charge flip result</h2>
1582
1583<p class=MsoNormal>The next step is to extract the unique peak positions from
1584the map and make atoms out of them. The map peak list is sorted with the
1585highest peak first; you can change the sorting to be along any of the column
1586headings in the table by a single click on the desired heading. The <b
1587style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1588mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b>
1589column gives the distance of each peak from the origin. The menu items under
1590Map peaks give you several tools to aid in the peak selection process, we will
1591just use a couple in this example. I have chosen to proceed by sorting the
1592atoms by <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1593mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b>,
1594selecting all and then finding the unique ones. </p>
1595
1596<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1597mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1598"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1599</span></span></span><![endif]>Do a single click on the <b style='mso-bidi-font-weight:
1600normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1601minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b> column heading.
1602This will sort the peaks in increasing distance from the origin.</p>
1603
1604<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1605mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1606"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1607</span></span></span><![endif]>Do a single click on the upper left (empty) box
1608of the table. All entries will be colored grey indicating their selection.</p>
1609
1610<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1611mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1612"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1613</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
1614style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1615mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
1616should select (grey) 13 out of 52 peak positions in the table and all should be
1617near the top of the list. They will be colored green in the plot. If more are
1618selected then check the map offset – it may need a slight correction.</p>
1619
1620<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1621 id="Picture_x0020_9" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:337.5pt;
1622 height:379.5pt;visibility:visible;mso-wrap-style:square'>
1623 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image017.png" o:title=""/>
1624</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=506
1625src="Charge%20Flipping%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
1626
1627<p class=MsoNormal>These are now ready to turn into atoms. Do <b
1628style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1629mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks/Move
1630peaks</span></b>. The drawing will show white balls for each of the selected
1631positions and the <b style='mso-bidi-font-weight:normal'><span
1632style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1633mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H
1634atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
1635so 13 atoms should correspond to all but the Li &amp; H atoms.</p>
1636
1637<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1638 id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:338.25pt;
1639 height:291.75pt;visibility:visible;mso-wrap-style:square'>
1640 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image019.png" o:title=""
1641  croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/>
1642</v:shape><![endif]--><![if !vml]><img border=0 width=451 height=389
1643src="Charge%20Flipping%20in%20GSAS_files/image020.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p>
1644
1645<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1646 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1647 height:292.5pt;visibility:visible;mso-wrap-style:square'>
1648 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image021.png" o:title=""/>
1649</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=390
1650src="Charge%20Flipping%20in%20GSAS_files/image022.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
1651
1652<p class=MsoNormal>The atom names indicate the peak magnitude to aid
1653identification (M100 for the largest in the <b style='mso-bidi-font-weight:
1654normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1655minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which
1656may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span
1657style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1658mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort
1659them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span
1660style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1661mso-hansi-theme-font:minor-latin'>Alt</span></b> key down and then selecting a
1662position in the table with the <b style='mso-bidi-font-weight:normal'><span
1663style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1664mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. My list is now
1665</p>
1666
1667<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1668 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1669 height:295.5pt;visibility:visible;mso-wrap-style:square'>
1670 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image023.png" o:title=""/>
1671</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=394
1672src="Charge%20Flipping%20in%20GSAS_files/image024.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
1673
1674<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
1675style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1676mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b
1677style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1678mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
1679menu to make the drawing reflect the change in atom ordering.</p>
1680
1681<p class=MsoNormal>To proceed, one could select an atom and see its bonding
1682pattern with its neighbors to identify it. Then pick its neighbors and identify
1683them continuing on until all atoms are identified. In my case this would be:</p>
1684
1685<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1686mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
1687"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1688</span></span></span><![endif]>Pick M50; it is bonded to 4 neighbors (one is in
1689next cell) as a tetrahedron. Probably Si. Change its Type. The plot will change
1690the green (as selected) ball to a gold colored one (the color assigned to Si).
1691You may have to rock the structure slightly to make the change happen.</p>
1692
1693<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1694mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
1695"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1696</span></span></span><![endif]>Pick its neighbors and change them to O atoms. A
1697shift left mouse button on each will select them. The atoms will change from
1698green to red.</p>
1699
1700<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1701mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
1702"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1703</span></span></span><![endif]>Pick an O-atom neighbor; it will be a B-atom.</p>
1704
1705<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1706mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
1707"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1708</span></span></span><![endif]>And so on until each atom is identified. NB: the
1709Na atom will be relatively isolated.</p>
1710
1711<p class=MsoNormal>When I finished my structure looked like</p>
1712
1713<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1714 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:526.5pt;
1715 height:6in;visibility:visible;mso-wrap-style:square'>
1716 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image025.png" o:title=""
1717  croptop="2450f" cropbottom="26950f" cropleft="39199f" cropright="11167f"/>
1718</v:shape><![endif]--><![if !vml]><img border=0 width=702 height=576
1719src="Charge%20Flipping%20in%20GSAS_files/image026.jpg" v:shapes="Picture_x0020_13"><![endif]></span></p>
1720
1721<p class=MsoNormal>The original charge flipping solution is still visible and
1722the atoms are now identified.</p>
1723
1724<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1725 id="Picture_x0020_18" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
1726 height:290.25pt;visibility:visible;mso-wrap-style:square'>
1727 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image027.png" o:title=""/>
1728</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=387
1729src="Charge%20Flipping%20in%20GSAS_files/image028.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
1730
1731<p class=MsoNormal>Interestingly the atoms identified exactly matched with the
1732magnitudes of the charge flip map peaks with Si &amp; Na at the top and B at
1733the bottom.</p>
1734
1735<p class=MsoNormal>Now one can safely remove the map peaks (do <b
1736style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1737mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
1738peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1739style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1740mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the
1741charge flip map (do <b style='mso-bidi-font-weight:normal'><span
1742style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1743mso-hansi-theme-font:minor-latin'>Clear map</span></b> in the <b
1744style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1745mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1746tab). After dressing up the drawing by making the Na atom van der Waals spheres
1747and the rest as balls and sticks I have a nice drawing of the structure
1748(without the Li and H atoms though).</p>
1749
1750<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1751 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525.75pt;
1752 height:398.25pt;visibility:visible;mso-wrap-style:square'>
1753 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image029.png" o:title=""
1754  croptop="2054f" cropbottom="23166f" cropleft="37518f" cropright="9679f"/>
1755</v:shape><![endif]--><![if !vml]><img border=0 width=701 height=531
1756src="Charge%20Flipping%20in%20GSAS_files/image030.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
1757
1758<p class=MsoNormal>Save the project file; the next step is to complete the
1759structure by finding the Li and H atoms and then doing the Rietveld refinement
1760on the completed structure.</p>
1761
1762<h2>Step 5 Complete the structure</h2>
1763
1764<p class=MsoNormal>To complete the structure you will need to perform a
1765preliminary Rietveld refinement. This will make the atom positions more
1766accurate and prepare a set of calculated structure factors needed to generate a
1767difference Fourier map good enough to reveal the Li atom position and maybe the
1768H-atom as well. There are a number of steps needed to set all the controls from
1769the previous Pawley refinement to get a successful start for the Rietveld
1770refinement.</p>
1771
1772<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1773mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
1774"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1775</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
1776style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1777mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the
1778GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span
1779style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1780mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You don’t want to
1781start with these when the scale factor is unknown.</p>
1782
1783<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1784mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
1785"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1786</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
1787style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1788mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b
1789style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1790mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
1791scale factor</span></b> box. This is the scale factor for the data set. You may
1792want to change the <b style='mso-bidi-font-weight:normal'><span
1793style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1794mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That
1795will put the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1796"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1797minor-latin'>Sample X</span></b> displacement on a proper scale when you refine
1798it later.</p>
1799
1800<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1801mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
1802"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1803</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
1804style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1805mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and
1806uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1807mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
1808cell</span></b> and <b style='mso-bidi-font-weight:normal'><span
1809style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1810mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The
1811latter is most important; if you forget you will just get another Pawley
1812refinement!</p>
1813
1814<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
1815style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1816mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
1817GSAS-II data tree menu; all that was refined is scale and background. I got a
1818Rwp ~31%. The plot shows clear intensity differences; the atom positions
1819obviously need refinement.</p>
1820
1821<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1822 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1823 height:450pt;visibility:visible;mso-wrap-style:square'>
1824 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image031.png" o:title=""/>
1825</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1826src="Charge%20Flipping%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
1827
1828<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
1829obvious.</p>
1830
1831<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
1832style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1833mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <b
1834style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1835mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
1836tab. The double click the <b style='mso-bidi-font-weight:normal'><span
1837style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1838mso-hansi-theme-font:minor-latin'>refine</span></b> column heading, a dialog
1839box will appear, select the <b style='mso-bidi-font-weight:normal'><span
1840style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1841mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and press <b
1842style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1844The atoms table will show the refinement controls</p>
1845
1846<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1847 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1848 height:225pt;visibility:visible;mso-wrap-style:square'>
1849 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image033.png" o:title=""/>
1850</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1851src="Charge%20Flipping%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
1852
1853<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1854style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1855mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my Rwp is
1856now ~15%. You can now safely refine lattice parameters (in the <b
1857style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1858mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1859tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1860mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>)
1861and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1862mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1863parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
1864style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1865mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
1866normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1867minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>, <b
1868style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1869mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
1870<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1871mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
1872&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1873mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>.
1874My refinement improved slightly to Rwp~14.5%. Let’s see if a difference Fourier
1875map will show anything.<br>
1876Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1877mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite
1878General</span></b> tab ; the <b style='mso-bidi-font-weight:normal'><span
1879style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1880mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b> are midway
1881down the window.</p>
1882
1883<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1884mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
1885"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1886</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
1887style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1888mso-hansi-theme-font:minor-latin'>delt-F</span></b> for the <b
1889style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1890mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map type</span></b>.</p>
1891
1892<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1893mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
1894"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1895</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
1896style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1897mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
1898the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1899mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
1900set from</span></b> item (the only choice). The Fourier calculation will use
1901the structure factors shown in the <b style='mso-bidi-font-weight:normal'><span
1902style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1903mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR
1904data set.</p>
1905
1906<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1907mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
1908"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1909</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
1910style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1911mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b
1912style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1913mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1914tab window. The map will be computed via fast Fourier techniques and is very
1915fast. A few lines summarizing the map is printed on the console, the structure
1916plot may show a single green dot somewhere (it could be hidden beneath an
1917atom!), this is the highest point in the map.</p>
1918
1919<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1920mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
1921"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1922</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
1923style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1924mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b
1925style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1926mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
1927level</span></b> slider until something appears on the map.</p>
1928
1929<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1930 id="Picture_x0020_19" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:274.5pt;
1931 height:337.5pt;visibility:visible;mso-wrap-style:square'>
1932 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image035.png" o:title=""/>
1933</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=450
1934src="Charge%20Flipping%20in%20GSAS_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
1935
1936<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1937 id="Picture_x0020_20" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:349.5pt;
1938 height:299.25pt;visibility:visible;mso-wrap-style:square'>
1939 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image037.png" o:title=""
1940  croptop="5231f" cropbottom="8930f" cropleft="11448f" cropright="20374f"/>
1941</v:shape><![endif]--><![if !vml]><img border=0 width=466 height=399
1942src="Charge%20Flipping%20in%20GSAS_files/image038.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
1943
1944<p class=MsoNormal>What is drawn here are green dots whose size are
1945proportional to the electron density. These are the Li atom positions. There
1946are several ways within GSAS-II to add it to the atom list. One is to do <b
1947style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1948mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
1949map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1950style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1951mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
1952the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1953mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
1954tab much the same way we did earlier in this exercise. Another is to get the
1955atom position directly from the map, we will do that now.</p>
1956
1957<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1958mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
1959"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1960</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
1961style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1962mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</p>
1963
1964<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1965mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
1966"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1967</span></span></span><![endif]>Using the mouse, position the multicolored cross
1968directly in the center of one of the presumed Li atom peaks. Rotate the drawing
1969around with the left mouse button and shift the cross with the right mouse
1970button. You can zoom in using the roll wheel on the mouse (or else use the <b
1971style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1972mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
1973distance</span></b> slider in the <b style='mso-bidi-font-weight:normal'><span
1974style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1975mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab if your mouse
1976lacks a wheel).</p>
1977
1978<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1979 id="Picture_x0020_21" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:350.25pt;
1980 height:302.25pt;visibility:visible;mso-wrap-style:square'>
1981 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image039.png" o:title=""
1982  cropbottom="13787f" cropleft="10923f" cropright="20900f"/>
1983</v:shape><![endif]--><![if !vml]><img border=0 width=467 height=403
1984src="Charge%20Flipping%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p>
1985
1986<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1987mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
1988"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1989</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
1990style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1991mso-hansi-theme-font:minor-latin'>Edit/Insert view point</span></b>, a white
1992ball will appear at the selected position and an H-atom (name = <b
1993style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1994mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>)
1995will be appended to the end of the atom list.</p>
1996
1997<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1998mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
1999"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2000</span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
2001style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2002mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2003normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2004minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed
2005and the ball color/size will change to that for Li.</p>
2006
2007<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2008 id="Picture_x0020_22" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:348pt;
2009 height:297pt;visibility:visible;mso-wrap-style:square'>
2010 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image041.png" o:title=""
2011  croptop="374f" cropbottom="13600f" cropleft="10817f" cropright="20795f"/>
2012</v:shape><![endif]--><![if !vml]><img border=0 width=464 height=396
2013src="Charge%20Flipping%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p>
2014
2015<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2016 id="Picture_x0020_23" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2017 height:225pt;visibility:visible;mso-wrap-style:square'>
2018 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image043.png" o:title=""/>
2019</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
2020src="Charge%20Flipping%20in%20GSAS_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2021
2022<p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
2023style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2024mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b
2025style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2026mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
2027for the Li atom and repeat <b style='mso-bidi-font-weight:normal'><span
2028style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2029mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2030GSAS-II data tree window. My residual Rwp dropped to ~11.3%. Next set all <b
2031style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2032mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
2033flags to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b>
2035and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2036"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2037minor-latin'>Calculate/Refine</span></b>. My residual is now Rwp ~10.8%. Maybe
2038we can find the H-atom.</p>
2039
2040<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
2041style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2042mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b
2043style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
2045map</span></b> and adjust the <b style='mso-bidi-font-weight:normal'><span
2046style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2047mso-hansi-theme-font:minor-latin'>Contour level</span></b> in the <b
2048style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2049mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw options</span></b>
2050tab.</p>
2051
2052<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2053 id="Picture_x0020_24" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348pt;
2054 height:302.25pt;visibility:visible;mso-wrap-style:square'>
2055 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image045.png" o:title=""
2056  cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
2057</v:shape><![endif]--><![if !vml]><img border=0 width=464 height=403
2058src="Charge%20Flipping%20in%20GSAS_files/image046.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
2059
2060<p class=MsoNormal>I moved the cross to a very interesting feature of the map
2061and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight:
2062normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2063minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from
2064the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2065mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2066tab and change the <b style='mso-bidi-font-weight:normal'><span
2067style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2068mso-hansi-theme-font:minor-latin'>Type</span></b> to <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'>H</span></b> (I know it is H already
2071but this step changes the name from <b style='mso-bidi-font-weight:normal'><span
2072style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2073mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the Calculate/Refine
2074without varying any of the H-atom parameters; my final Rwp = 10.69% (you don’t
2075get much improvement for adding an H-atom to an oxide structure).</p>
2076
2077</div>
2078
2079</body>
2080
2081</html>
Note: See TracBrowser for help on using the repository browser.