Changeset 1718


Ignore:
Timestamp:
Mar 16, 2015 4:18:34 PM (7 years ago)
Author:
vondreele
Message:

updating images in tutorials

Location:
Tutorials
Files:
19 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/CFjadarite/Charge Flipping in GSAS.htm

    r1705 r1718  
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    2323  <o:Author>vondreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>5</o:Revision>
     25  <o:Revision>6</o:Revision>
    2626  <o:TotalTime>15</o:TotalTime>
    2727  <o:Created>2014-07-21T14:56:00Z</o:Created>
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     28  <o:LastSaved>2015-03-16T20:57:00Z</o:LastSaved>
     29  <o:Pages>1</o:Pages>
     30  <o:Words>2237</o:Words>
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    3232  <o:Company>Argonne National Laboratory</o:Company>
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     120  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     121   UnhideWhenUsed="true" Name="toc 5"/>
     122  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     123   UnhideWhenUsed="true" Name="toc 6"/>
     124  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     125   UnhideWhenUsed="true" Name="toc 7"/>
     126  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     127   UnhideWhenUsed="true" Name="toc 8"/>
     128  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     129   UnhideWhenUsed="true" Name="toc 9"/>
     130  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     131   Name="Normal Indent"/>
     132  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     133   Name="footnote text"/>
     134  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     135   Name="annotation text"/>
     136  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     137   Name="header"/>
     138  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     139   Name="footer"/>
     140  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     141   Name="index heading"/>
     142  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
     143   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
     144  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     145   Name="table of figures"/>
     146  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     147   Name="envelope address"/>
     148  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     149   Name="envelope return"/>
     150  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     151   Name="footnote reference"/>
     152  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     153   Name="annotation reference"/>
     154  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     155   Name="line number"/>
     156  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     157   Name="page number"/>
     158  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     159   Name="endnote reference"/>
     160  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     161   Name="endnote text"/>
     162  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     163   Name="table of authorities"/>
     164  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     165   Name="macro"/>
     166  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     167   Name="toa heading"/>
     168  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     169   Name="List"/>
     170  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     171   Name="List Bullet"/>
     172  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     173   Name="List Number"/>
     174  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     175   Name="List 2"/>
     176  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     177   Name="List 3"/>
     178  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     179   Name="List 4"/>
     180  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     181   Name="List 5"/>
     182  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     183   Name="List Bullet 2"/>
     184  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     185   Name="List Bullet 3"/>
     186  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     187   Name="List Bullet 4"/>
     188  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     189   Name="List Bullet 5"/>
     190  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     191   Name="List Number 2"/>
     192  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     193   Name="List Number 3"/>
     194  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     195   Name="List Number 4"/>
     196  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     197   Name="List Number 5"/>
     198  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
     199  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     200   Name="Closing"/>
     201  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     202   Name="Signature"/>
     203  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
     204   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
     205  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     206   Name="Body Text"/>
     207  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     208   Name="Body Text Indent"/>
     209  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     210   Name="List Continue"/>
     211  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     212   Name="List Continue 2"/>
     213  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     214   Name="List Continue 3"/>
     215  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     216   Name="List Continue 4"/>
     217  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     218   Name="List Continue 5"/>
     219  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     220   Name="Message Header"/>
     221  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
     222  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     223   Name="Salutation"/>
     224  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     225   Name="Date"/>
     226  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     227   Name="Body Text First Indent"/>
     228  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     229   Name="Body Text First Indent 2"/>
     230  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     231   Name="Note Heading"/>
     232  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     233   Name="Body Text 2"/>
     234  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     235   Name="Body Text 3"/>
     236  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     237   Name="Body Text Indent 2"/>
     238  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     239   Name="Body Text Indent 3"/>
     240  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     241   Name="Block Text"/>
     242  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     243   Name="Hyperlink"/>
     244  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     245   Name="FollowedHyperlink"/>
     246  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
     247  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
     248  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     249   Name="Document Map"/>
     250  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     251   Name="Plain Text"/>
     252  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     253   Name="E-mail Signature"/>
     254  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     255   Name="HTML Top of Form"/>
     256  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     257   Name="HTML Bottom of Form"/>
     258  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     259   Name="Normal (Web)"/>
     260  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     261   Name="HTML Acronym"/>
     262  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     263   Name="HTML Address"/>
     264  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     265   Name="HTML Cite"/>
     266  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     267   Name="HTML Code"/>
     268  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     269   Name="HTML Definition"/>
     270  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     271   Name="HTML Keyboard"/>
     272  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     273   Name="HTML Preformatted"/>
     274  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     275   Name="HTML Sample"/>
     276  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     277   Name="HTML Typewriter"/>
     278  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     279   Name="HTML Variable"/>
     280  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     281   Name="Normal Table"/>
     282  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     283   Name="annotation subject"/>
     284  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     285   Name="No List"/>
     286  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     287   Name="Outline List 1"/>
     288  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     289   Name="Outline List 2"/>
     290  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     291   Name="Outline List 3"/>
     292  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     293   Name="Table Simple 1"/>
     294  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     295   Name="Table Simple 2"/>
     296  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     297   Name="Table Simple 3"/>
     298  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     299   Name="Table Classic 1"/>
     300  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     301   Name="Table Classic 2"/>
     302  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     303   Name="Table Classic 3"/>
     304  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     305   Name="Table Classic 4"/>
     306  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     307   Name="Table Colorful 1"/>
     308  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     309   Name="Table Colorful 2"/>
     310  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     311   Name="Table Colorful 3"/>
     312  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     313   Name="Table Columns 1"/>
     314  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     315   Name="Table Columns 2"/>
     316  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     317   Name="Table Columns 3"/>
     318  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     319   Name="Table Columns 4"/>
     320  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     321   Name="Table Columns 5"/>
     322  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     323   Name="Table Grid 1"/>
     324  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     325   Name="Table Grid 2"/>
     326  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     327   Name="Table Grid 3"/>
     328  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     329   Name="Table Grid 4"/>
     330  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     331   Name="Table Grid 5"/>
     332  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     333   Name="Table Grid 6"/>
     334  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     335   Name="Table Grid 7"/>
     336  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     337   Name="Table Grid 8"/>
     338  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     339   Name="Table List 1"/>
     340  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     341   Name="Table List 2"/>
     342  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     343   Name="Table List 3"/>
     344  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     345   Name="Table List 4"/>
     346  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     347   Name="Table List 5"/>
     348  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     349   Name="Table List 6"/>
     350  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     351   Name="Table List 7"/>
     352  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     353   Name="Table List 8"/>
     354  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     355   Name="Table 3D effects 1"/>
     356  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     357   Name="Table 3D effects 2"/>
     358  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     359   Name="Table 3D effects 3"/>
     360  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     361   Name="Table Contemporary"/>
     362  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     363   Name="Table Elegant"/>
     364  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     365   Name="Table Professional"/>
     366  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     367   Name="Table Subtle 1"/>
     368  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     369   Name="Table Subtle 2"/>
     370  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     371   Name="Table Web 1"/>
     372  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     373   Name="Table Web 2"/>
     374  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     375   Name="Table Web 3"/>
     376  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     377   Name="Balloon Text"/>
     378  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
     379  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     380   Name="Table Theme"/>
     381  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
     382  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
     383  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
     384  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
     385  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
     386  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
     387  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
     388  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
     389  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
     390  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
     391  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
     392  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
     393  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
     394  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
     395  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
     396  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
     397  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
     398  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
     399  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
     400  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
     401  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
     402  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
     403  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
     404  <w:LsdException Locked="false" Priority="34" QFormat="true"
     405   Name="List Paragraph"/>
     406  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
     407  <w:LsdException Locked="false" Priority="30" QFormat="true"
     408   Name="Intense Quote"/>
     409  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
     410  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
     411  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
     412  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
     413  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
     414  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
     415  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
     416  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
     417  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
     418  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
     419  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
     420  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
     421  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
     422  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
     423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
     424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
     425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
     426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
     427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
     428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
     429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
     430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
     431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
     432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
     433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
     434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
     435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
     436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
     437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
     438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
     439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
     440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
     441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
     442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
     443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
     444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
     445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
     446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
     447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
     448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
     449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
     450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
     451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
     452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
     453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
     454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
     455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
     456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
     457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
     458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
     459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
     460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
     461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
     462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
     463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
     464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
     465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
     466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
     467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
     468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
     469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
     470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
     471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
     472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
     473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
     474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
     475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
     476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
     477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
     478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
     479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
     480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
     481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
     482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
     483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
     484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
     485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
     486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
     487  <w:LsdException Locked="false" Priority="19" QFormat="true"
     488   Name="Subtle Emphasis"/>
     489  <w:LsdException Locked="false" Priority="21" QFormat="true"
     490   Name="Intense Emphasis"/>
     491  <w:LsdException Locked="false" Priority="31" QFormat="true"
     492   Name="Subtle Reference"/>
     493  <w:LsdException Locked="false" Priority="32" QFormat="true"
     494   Name="Intense Reference"/>
     495  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
     496  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
     497   UnhideWhenUsed="true" Name="Bibliography"/>
     498  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     499   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
     500  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
     501  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
     502  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
     503  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
     504  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
     505  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
     506  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
     507  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
     508  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
     509  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
     510  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
     511  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
     512  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
     513  <w:LsdException Locked="false" Priority="46"
     514   Name="Grid Table 1 Light Accent 1"/>
     515  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
     516  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
     517  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
     518  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
     519  <w:LsdException Locked="false" Priority="51"
     520   Name="Grid Table 6 Colorful Accent 1"/>
     521  <w:LsdException Locked="false" Priority="52"
     522   Name="Grid Table 7 Colorful Accent 1"/>
     523  <w:LsdException Locked="false" Priority="46"
     524   Name="Grid Table 1 Light Accent 2"/>
     525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
     526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
     527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
     528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
     529  <w:LsdException Locked="false" Priority="51"
     530   Name="Grid Table 6 Colorful Accent 2"/>
     531  <w:LsdException Locked="false" Priority="52"
     532   Name="Grid Table 7 Colorful Accent 2"/>
     533  <w:LsdException Locked="false" Priority="46"
     534   Name="Grid Table 1 Light Accent 3"/>
     535  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
     536  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
     537  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
     538  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
     539  <w:LsdException Locked="false" Priority="51"
     540   Name="Grid Table 6 Colorful Accent 3"/>
     541  <w:LsdException Locked="false" Priority="52"
     542   Name="Grid Table 7 Colorful Accent 3"/>
     543  <w:LsdException Locked="false" Priority="46"
     544   Name="Grid Table 1 Light Accent 4"/>
     545  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
     546  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
     547  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
     548  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
     549  <w:LsdException Locked="false" Priority="51"
     550   Name="Grid Table 6 Colorful Accent 4"/>
     551  <w:LsdException Locked="false" Priority="52"
     552   Name="Grid Table 7 Colorful Accent 4"/>
     553  <w:LsdException Locked="false" Priority="46"
     554   Name="Grid Table 1 Light Accent 5"/>
     555  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
     556  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
     557  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
     558  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
     559  <w:LsdException Locked="false" Priority="51"
     560   Name="Grid Table 6 Colorful Accent 5"/>
     561  <w:LsdException Locked="false" Priority="52"
     562   Name="Grid Table 7 Colorful Accent 5"/>
     563  <w:LsdException Locked="false" Priority="46"
     564   Name="Grid Table 1 Light Accent 6"/>
     565  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
     566  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
     567  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
     568  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
     569  <w:LsdException Locked="false" Priority="51"
     570   Name="Grid Table 6 Colorful Accent 6"/>
     571  <w:LsdException Locked="false" Priority="52"
     572   Name="Grid Table 7 Colorful Accent 6"/>
     573  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
     574  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
     575  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
     576  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
     577  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
     578  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
     579  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
     580  <w:LsdException Locked="false" Priority="46"
     581   Name="List Table 1 Light Accent 1"/>
     582  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
     583  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
     584  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
     585  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
     586  <w:LsdException Locked="false" Priority="51"
     587   Name="List Table 6 Colorful Accent 1"/>
     588  <w:LsdException Locked="false" Priority="52"
     589   Name="List Table 7 Colorful Accent 1"/>
     590  <w:LsdException Locked="false" Priority="46"
     591   Name="List Table 1 Light Accent 2"/>
     592  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
     593  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
     594  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
     595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
     596  <w:LsdException Locked="false" Priority="51"
     597   Name="List Table 6 Colorful Accent 2"/>
     598  <w:LsdException Locked="false" Priority="52"
     599   Name="List Table 7 Colorful Accent 2"/>
     600  <w:LsdException Locked="false" Priority="46"
     601   Name="List Table 1 Light Accent 3"/>
     602  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
     603  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
     604  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
     605  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
     606  <w:LsdException Locked="false" Priority="51"
     607   Name="List Table 6 Colorful Accent 3"/>
     608  <w:LsdException Locked="false" Priority="52"
     609   Name="List Table 7 Colorful Accent 3"/>
     610  <w:LsdException Locked="false" Priority="46"
     611   Name="List Table 1 Light Accent 4"/>
     612  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
     613  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
     614  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
     615  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
     616  <w:LsdException Locked="false" Priority="51"
     617   Name="List Table 6 Colorful Accent 4"/>
     618  <w:LsdException Locked="false" Priority="52"
     619   Name="List Table 7 Colorful Accent 4"/>
     620  <w:LsdException Locked="false" Priority="46"
     621   Name="List Table 1 Light Accent 5"/>
     622  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
     623  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
     624  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
     625  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
     626  <w:LsdException Locked="false" Priority="51"
     627   Name="List Table 6 Colorful Accent 5"/>
     628  <w:LsdException Locked="false" Priority="52"
     629   Name="List Table 7 Colorful Accent 5"/>
     630  <w:LsdException Locked="false" Priority="46"
     631   Name="List Table 1 Light Accent 6"/>
     632  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
     633  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
     634  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
     635  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
     636  <w:LsdException Locked="false" Priority="51"
     637   Name="List Table 6 Colorful Accent 6"/>
     638  <w:LsdException Locked="false" Priority="52"
     639   Name="List Table 7 Colorful Accent 6"/>
    336640 </w:LatentStyles>
    337641</xml><![endif]-->
     
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     646        {font-family:"Cambria Math";
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     648        mso-font-charset:1;
    345649        mso-generic-font-family:roman;
     650        mso-font-format:other;
    346651        mso-font-pitch:variable;
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    348653@font-face
    349654        {font-family:Calibri;
     
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     661        {font-family:Cambria;
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     663        mso-font-charset:0;
     664        mso-generic-font-family:roman;
     665        mso-font-pitch:variable;
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    369681        mso-pagination:widow-orphan;
    370682        font-size:12.0pt;
    371         font-family:"Times New Roman","serif";
     683        font-family:"Times New Roman",serif;
    372684        mso-fareast-font-family:"Times New Roman";
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    385697        font-size:24.0pt;
    386         font-family:"Times New Roman","serif";
     698        font-family:"Times New Roman",serif;
    387699        mso-fareast-font-family:"Times New Roman";
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    401713        font-size:18.0pt;
    402         font-family:"Times New Roman","serif";
     714        font-family:"Times New Roman",serif;
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    417729        font-size:13.5pt;
    418         font-family:"Times New Roman","serif";
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    436         font-family:"Cambria","serif";
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    454766        font-size:12.0pt;
    455         font-family:"Times New Roman","serif";
     767        font-family:"Times New Roman",serif;
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    497809        font-size:8.0pt;
    498         font-family:"Tahoma","sans-serif";
     810        font-family:"Tahoma",sans-serif;
    499811        mso-fareast-font-family:"Times New Roman";
    500812        mso-fareast-theme-font:minor-fareast;}
     
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    509821        font-size:12.0pt;
    510         font-family:"Times New Roman","serif";
     822        font-family:"Times New Roman",serif;
    511823        mso-fareast-font-family:"Times New Roman";
    512824        mso-fareast-theme-font:minor-fareast;}
     
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    532844        font-size:8.0pt;
    533         font-family:"Tahoma","sans-serif";
     845        font-family:"Tahoma",sans-serif;
    534846        mso-fareast-font-family:"Times New Roman";
    535847        mso-fareast-theme-font:minor-fareast;}
     
    548860        mso-pagination:widow-orphan;
    549861        font-size:12.0pt;
    550         font-family:"Times New Roman","serif";
     862        font-family:"Times New Roman",serif;
    551863        mso-fareast-font-family:"Times New Roman";
    552864        mso-fareast-theme-font:minor-fareast;}
     
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    564876        font-size:12.0pt;
    565         font-family:"Times New Roman","serif";
     877        font-family:"Times New Roman",serif;
    566878        mso-fareast-font-family:"Times New Roman";
    567879        mso-fareast-theme-font:minor-fareast;}
     
    582894        mso-style-locked:yes;
    583895        mso-style-link:"Heading 1";
    584         font-family:"Times New Roman","serif";
     896        font-family:"Times New Roman",serif;
    585897        mso-ascii-font-family:"Times New Roman";
    586898        mso-hansi-font-family:"Times New Roman";
     
    594906        mso-style-locked:yes;
    595907        mso-style-link:"Heading 2";
    596         font-family:"Times New Roman","serif";
     908        font-family:"Times New Roman",serif;
    597909        mso-ascii-font-family:"Times New Roman";
    598910        mso-hansi-font-family:"Times New Roman";
     
    606918        mso-style-locked:yes;
    607919        mso-style-link:"Heading 3";
    608         font-family:"Times New Roman","serif";
     920        font-family:"Times New Roman",serif;
    609921        mso-ascii-font-family:"Times New Roman";
    610922        mso-hansi-font-family:"Times New Roman";
     
    618930        mso-style-locked:yes;
    619931        mso-style-link:"Heading 4";
    620         font-family:"Cambria","serif";
     932        font-family:"Cambria",serif;
    621933        mso-ascii-font-family:Cambria;
    622934        mso-hansi-font-family:Cambria;
     
    631943        mso-style-locked:yes;
    632944        mso-style-link:"Heading 5";
    633         font-family:"Times New Roman","serif";
     945        font-family:"Times New Roman",serif;
    634946        mso-ascii-font-family:"Times New Roman";
    635947        mso-hansi-font-family:"Times New Roman";
     
    654966        mso-style-locked:yes;
    655967        mso-style-link:Title;
    656         font-family:"Cambria","serif";
     968        font-family:"Cambria",serif;
    657969        mso-ascii-font-family:Cambria;
    658970        mso-hansi-font-family:Cambria;
     
    666978        mso-style-locked:yes;
    667979        mso-style-link:"Document Map";
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     980        font-family:"Tahoma",sans-serif;
    669981        mso-ascii-font-family:Tahoma;
    670982        mso-hansi-font-family:Tahoma;
     
    677989        mso-style-locked:yes;
    678990        mso-style-link:"Balloon Text";
    679         font-family:"Tahoma","sans-serif";
     991        font-family:"Tahoma",sans-serif;
    680992        mso-ascii-font-family:Tahoma;
    681993        mso-hansi-font-family:Tahoma;
     
    6901002        mso-pagination:widow-orphan;
    6911003        font-size:26.0pt;
    692         font-family:"Cambria","serif";
     1004        font-family:"Cambria",serif;
    6931005        mso-fareast-font-family:"Times New Roman";
    6941006        mso-fareast-theme-font:minor-fareast;
     
    7051017        mso-pagination:widow-orphan;
    7061018        font-size:26.0pt;
    707         font-family:"Cambria","serif";
     1019        font-family:"Cambria",serif;
    7081020        mso-fareast-font-family:"Times New Roman";
    7091021        mso-fareast-theme-font:minor-fareast;
     
    7221034        mso-pagination:widow-orphan;
    7231035        font-size:26.0pt;
    724         font-family:"Cambria","serif";
     1036        font-family:"Cambria",serif;
    7251037        mso-fareast-font-family:"Times New Roman";
    7261038        mso-fareast-theme-font:minor-fareast;
     
    7401052        mso-pagination:widow-orphan;
    7411053        font-size:12.0pt;
    742         font-family:"Times New Roman","serif";
     1054        font-family:"Times New Roman",serif;
    7431055        mso-fareast-font-family:"Times New Roman";
    7441056        mso-fareast-theme-font:minor-fareast;}
     
    7551067        mso-pagination:widow-orphan;
    7561068        font-size:12.0pt;
    757         font-family:"Times New Roman","serif";
     1069        font-family:"Times New Roman",serif;
    7581070        mso-fareast-font-family:"Times New Roman";
    7591071        mso-fareast-theme-font:minor-fareast;}
     
    7701082        mso-pagination:widow-orphan;
    7711083        font-size:12.0pt;
    772         font-family:"Times New Roman","serif";
     1084        font-family:"Times New Roman",serif;
    7731085        mso-fareast-font-family:"Times New Roman";
    7741086        mso-fareast-theme-font:minor-fareast;}
     
    7841096        mso-pagination:widow-orphan;
    7851097        font-size:10.0pt;
    786         font-family:"Calibri","sans-serif";
     1098        font-family:"Calibri",sans-serif;
    7871099        mso-fareast-font-family:"Times New Roman";
    7881100        mso-fareast-theme-font:minor-fareast;
     
    8001112        mso-ansi-font-size:10.0pt;
    8011113        mso-bidi-font-size:10.0pt;
    802         font-family:"Calibri","sans-serif";
     1114        font-family:"Calibri",sans-serif;
    8031115        mso-ascii-font-family:Calibri;
    8041116        mso-hansi-font-family:Calibri;
     
    12191531        mso-pagination:widow-orphan;
    12201532        font-size:10.0pt;
    1221         font-family:"Calibri","sans-serif";}
     1533        font-family:"Calibri",sans-serif;}
    12221534</style>
    12231535<![endif]--><!--[if gte mso 9]><xml>
     
    12331545<div class=WordSection1>
    12341546
    1235 <h1><span style='mso-fareast-font-family:"Times New Roman"'>MC/SA in GSAS-II<o:p></o:p></span></h1>
     1547<h1><span style='mso-fareast-font-family:"Times New Roman"'>Charge flipping in
     1548GSAS-II<o:p></o:p></span></h1>
    12361549
    12371550<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1>
     
    12391552<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
    12401553of <span class=SpellE>jadarite</span> (aka “kryptonite”) from powder
    1241 diffraction data via charge flipping. This structure was originally solved by Pam
    1242 Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
     1554diffraction data via charge flipping. This structure was originally solved by
     1555Pam Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
    12431556
    12441557<p class=MsoNormal>If you have not done so already, <a
     
    12481561exercise</a>. If you didn’t do that exercise, do it now.</p>
    12491562
    1250 <h2><span class=GramE>Step 1.</span> Setup for Pawley refinement</h2>
     1563<h2>Step 1. Setup for Pawley refinement</h2>
    12511564
    12521565<p class=MsoNormal>There are a number of steps that must be done in preparation
     
    12581571style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    12591572style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1260 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1573<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12611574mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
    12621575in the GSAS-II data tree for the PWDR data set and expand the plot so that the
     
    12671580clear of peaks and makes a good place to end the calculations with a reflection
    12681581set of ~1Å resolution as needed for charge flipping. Enter <b style='mso-bidi-font-weight:
    1269 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1582normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    12701583minor-latin;mso-hansi-theme-font:minor-latin'>24</span></b> for <span
    12711584class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1272 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1585"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    12731586minor-latin'>Tmax</span></b></span> as the upper limit and make a note of the
    12741587exact d-spacing (0.9945Å) using the mouse cursor on the plot.</p>
     
    12771590style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    12781591style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1279 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1592<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12801593mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
    12811594Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
    1282 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1595style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12831596mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
    1284 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1597style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12851598mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
    12861599profile</span></b> to recover the default values. The peak fitting done earlier
     
    12951608style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    12961609style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1297 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1610<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12981611mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
    12991612Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
    1300 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1613normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13011614minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
    13021615
     
    13041617style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    13051618style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
    1306 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1619to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13071620mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
    13081621to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1309 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1622"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    13101623minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
    1311 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1624normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13121625minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
    13131626box and enter the d-spacing (0.9945) into the <b style='mso-bidi-font-weight:
    1314 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1627normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13151628minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>
    13161629box.</p>
    13171630
    13181631<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
    1319 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1632style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13201633mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p>
    13211634
     
    13471660
    13481661<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
    1349 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1662style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13501663mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
    13511664for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
    1352 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1665style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13531666mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a
    13541667dialog box will appear</p>
    13551668
    13561669<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1357  id="_x0000_i1046" type="#_x0000_t75" style='width:259.5pt;height:252pt;
    1358  visibility:visible;mso-wrap-style:square'>
     1670 id="Picture_x0020_2" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:259.5pt;
     1671 height:252pt;visibility:visible;mso-wrap-style:square'>
    13591672 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image003.png" o:title=""/>
    13601673</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
    1361 src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="_x0000_i1046"><![endif]></span></p>
     1674src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    13621675
    13631676<p class=MsoNormal>Select either choice; the desired data set will be added to
    13641677this phase for analysis. The data tab now shows the new data set; check the <b
    1365 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1678style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13661679mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
    13671680button to see the full information</p>
     
    13871700
    13881701<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
    1389 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1702style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13901703mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
    1391 empty except for column headings. <span class=GramE>Do</span> <b
    1392 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1393 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Pawley
    1394 create</span></b>; this makes the reflection set over the range covered by
    1395 setting <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1396 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span
    1397 class=SpellE>dmin</span></span></b>. The table should list reflections 0-629.
    1398 Select and check the <b style='mso-bidi-font-weight:normal'><span
    1399 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1400 mso-hansi-theme-font:minor-latin'>refine</span></b> column using the same
    1401 technique you used for the peak list. </p>
     1704empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
     1705style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1706mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
     1707makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
     1708normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1709minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>.
     1710The table should list reflections 0-629. Select and check the <b
     1711style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1712mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
     1713column using the same technique you used for the peak list. </p>
    14021714
    14031715<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    14141726
    14151727<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
    1416 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1728normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14171729minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
    14181730the main GSAS-II data tree window. Before it begins a backup of the project
     
    14211733as the refinement proceeds. My refinement completed with <span class=SpellE>Rwp</span>
    14221734~15.5%; a dialog box appears asking if you wish to load the result. Press <b
    1423 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1735style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14241736mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    1425 To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted
    1426 the width and height).</p>
     1737To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted the
     1738width and height).</p>
    14271739
    14281740<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    14351747<p class=MsoNormal>It is evident from examining the plot that improvement can
    14361748be had by refining the lattice parameters. Go to <b style='mso-bidi-font-weight:
    1437 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1749normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14381750minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> in
    14391751the GSAS-II data tree and check the <b style='mso-bidi-font-weight:normal'><span
    1440 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1752style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14411753mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Repeat <b
    1442 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14431755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
    14441756I obtained a new residual of 10.36%.</p>
    14451757
    14461758<p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span
    1447 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1759style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14481760mso-hansi-theme-font:minor-latin'>Instrument parameters</span></b> for the PWDR
    14491761data set in the GSAS-II data tree and check <b style='mso-bidi-font-weight:
    1450 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1762normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14511763minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>,<b style='mso-bidi-font-weight:
    1452 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1764normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14531765minor-latin;mso-hansi-theme-font:minor-latin'> V</span></b>,<b
    1454 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1766style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14551767mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> W</span></b>,<b
    1456 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1768style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14571769mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span
    14581770class=GramE>X</span> </span></b>&amp;<b style='mso-bidi-font-weight:normal'><span
    1459 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1771style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14601772mso-hansi-theme-font:minor-latin'> Y</span></b>. Repeat <b style='mso-bidi-font-weight:
    1461 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1773normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14621774minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I
    14631775obtained an improved residual of 9.7% with a much better fit at the high angle
     
    14761788
    14771789<p class=MsoNormal>A few steps are needed to set up for a charge flipping run.
    1478 Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1790Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14791791mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
    14801792and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1481 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1793"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    14821794minor-latin'>Charge flip controls</span></b> in the middle of the <b
    1483 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1795style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14841796mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    14851797tab.</p>
     
    14891801"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    14901802</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
    1491 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1803style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14921804mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b
    1493 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1805style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14941806mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
    1495180711bmb_6231.fxye Bank 1</span></b> (the only choice!). This makes the reflection
    14961808set to be used those in <b style='mso-bidi-font-weight:normal'><span
    1497 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1809style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14981810mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR
    14991811data set; these should match the Pawley reflection set.</p>
     
    15031815"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    15041816</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
    1505 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1817style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15061818mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <b
    1507 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1819style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15081820mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map
    15091821controls</span></b>) to <b style='mso-bidi-font-weight:normal'><span
    1510 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1822style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15111823mso-hansi-theme-font:minor-latin'>10%</span></b>. This controls the map search
    15121824routine.</p>
    15131825
    15141826<p class=MsoNormal>For powder data it is not usually advisable to select a <b
    1515 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1827style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15161828mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing
    15171829element</span></b>; if selected a periodic table appears – select an element or
    1518 ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1830‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15191831mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None’</span></b>.
    1520 The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1832The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15211833mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b>
    15221834defines the map spacing and thus the extent of the reflection set; the observed
    15231835reflection set is zero filled to this limit for charge flipping. The <b
    1524 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1836style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15251837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b>
    1526 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1838and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15271839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b>
    15281840determine the lower threshold and upper limit for charge flipping,
    15291841respectively. The latter is used to avoid “Uranium solutions” in the result.
    15301842Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1531 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1843"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    15321844minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
    15331845ones. The default (<b style='mso-bidi-font-weight:normal'><span
    1534 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1846style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15351847mso-hansi-theme-font:minor-latin'>20</span></b>) is suitable for kryptonite.</p>
    15361848
    15371849<p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span
    1538 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1850style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15391851mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a
    15401852progress bar dialog will appear that tracks the residual found in each charge
    15411853flipping cycle. It will quickly drop to some level and then perhaps drop again
    15421854into the 20-30% range for a successful charge flipping run. Press <b
    1543 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1855style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15441856mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
    15451857to stop the charge flipping; a peak list and a drawing of the solution will
     
    15721884an inversion center!). Avoid motions with the right mouse button pressed, this
    15731885moves the cross. To recover, press the ‘<b style='mso-bidi-font-weight:normal'><span
    1574 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1886style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15751887mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the cross to the
    15761888cell center. If you find an offset to the map, orient it so the offset is
    15771889horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span
    1578 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1890style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15791891mso-hansi-theme-font:minor-latin'>L</span></b>, <b style='mso-bidi-font-weight:
    1580 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1892normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    15811893minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>, <b
    1582 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1894style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15831895mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
    1584 or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1896or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15851897mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b>
    15861898keys to shift the map and peaks as needed. The shift is in resolution units
     
    15981910headings in the table by a single click on the desired heading. The <span
    15991911class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1600 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1912"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    16011913minor-latin'>dzero</span></b></span> column gives the distance of each peak
    16021914from the origin. The menu items under Map peaks give you several tools to aid
    1603 in the peak selection <span class=GramE>process,</span> we will just use a
    1604 couple in this example. I have chosen to proceed by sorting the atoms by <span
    1605 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1606 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1607 minor-latin'>dzero</span></b></span>, selecting all and then finding the unique
    1608 ones. </p>
     1915in the peak selection process, we will just use a couple in this example. I
     1916have chosen to proceed by sorting the atoms by <span class=SpellE><b
     1917style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>,
     1919selecting all and then finding the unique ones. </p>
    16091920
    16101921<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    16121923"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    16131924</span></span></span><![endif]>Do a single click on the <span class=SpellE><b
    1614 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1925style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16151926mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>
    16161927column heading. This will sort the peaks in increasing distance from the
     
    16271938"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    16281939</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
    1629 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1940style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16301941mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
    16311942should select (grey) 13 out of 52 peak positions in the table and all should be
     
    16411952
    16421953<p class=MsoNormal>These are now ready to turn into atoms. Do <b
    1643 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1954style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16441955mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
    16451956peaks/Move peaks</span></b>. The drawing will show white balls for each of the
    16461957selected positions and the <b style='mso-bidi-font-weight:normal'><span
    1647 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1958style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16481959mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H
    16491960atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
     
    16561967  croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/>
    16571968</v:shape><![endif]--><![if !vml]><img border=0 width=451 height=389
    1658 src="Charge%20Flipping%20in%20GSAS_files/image029.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1969src="Charge%20Flipping%20in%20GSAS_files/image020.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p>
    16591970
    16601971<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16671978<p class=MsoNormal>The atom names indicate the peak magnitude to aid
    16681979identification (M100 for the largest in the <b style='mso-bidi-font-weight:
    1669 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1980normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16701981minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which
    16711982may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span
    1672 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1983style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16731984mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort
    16741985them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span
    1675 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1986style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16761987mso-hansi-theme-font:minor-latin'>Alt</span></b> key (or <b style='mso-bidi-font-weight:
    1677 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1988normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16781989minor-latin;mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> keys) down
    16791990and then selecting a position in the table with the <b style='mso-bidi-font-weight:
    1680 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1991normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16811992minor-latin;mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. On
    16821993Linux machines the <b style='mso-bidi-font-weight:normal'><span
    1683 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1994style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16841995mso-hansi-theme-font:minor-latin'>Alt</span></b> key may have been hijacked by
    16851996the operating system; use <b style='mso-bidi-font-weight:normal'><span
    1686 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1687 mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms.
    1688 My list is now </p>
     1997style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1998mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms. My
     1999list is now </p>
    16892000
    16902001<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16962007
    16972008<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
    1698 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2009style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16992010mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b
    1700 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2011style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17012012mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
    17022013menu to make the drawing reflect the change in atom ordering.</p>
    17032014
    1704 <p class=MsoNormal>To proceed, one could select an atom and see its bonding
    1705 pattern with its neighbors to identify it. Then pick its neighbors and identify
    1706 them continuing on until all atoms are identified. In my case this would be:</p>
     2015<p class=MsoNormal>To proceed, one could select an atom and see its bonding pattern
     2016with its neighbors to identify it. Then pick its neighbors and identify them
     2017continuing on until all atoms are identified. In my case this would be:</p>
    17072018
    17082019<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    17572068
    17582069<p class=MsoNormal>Now one can safely remove the map peaks (do <b
    1759 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2070style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17602071mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
    17612072peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span
    1762 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2073style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17632074mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the
    17642075charge flip map (do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1765 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2076style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17662077mso-hansi-theme-font:minor-latin'>Clear</span></b></span><b style='mso-bidi-font-weight:
    1767 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2078normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17682079minor-latin;mso-hansi-theme-font:minor-latin'> map</span></b> in the <b
    1769 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2080style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17702081mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    17712082tab). After dressing up the drawing by making the Na atom van der Waals spheres
     
    17822093
    17832094<p class=MsoNormal>Save the project file; the next step is to complete the
    1784 structure by finding the Li and H atoms and then doing the <span class=SpellE>Rietveld</span>
    1785 refinement on the completed structure.</p>
     2095structure by finding the Li and H atoms and then doing the Rietveld refinement
     2096on the completed structure.</p>
    17862097
    17872098<h2>Step 5 Complete the structure</h2>
    17882099
    17892100<p class=MsoNormal>To complete the structure you will need to perform a
    1790 preliminary <span class=SpellE>Rietveld</span> refinement. This will make the
    1791 atom positions more accurate and prepare a set of calculated structure factors
    1792 needed to generate a difference Fourier map good enough to reveal the Li atom
    1793 position and maybe the H-atom as well. There are a number of steps needed to
    1794 set all the controls from the previous Pawley refinement to get a successful
    1795 start for the <span class=SpellE>Rietveld</span> refinement.</p>
     2101preliminary Rietveld refinement. This will make the atom positions more
     2102accurate and prepare a set of calculated structure factors needed to generate a
     2103difference Fourier map good enough to reveal the Li atom position and maybe the
     2104H-atom as well. There are a number of steps needed to set all the controls from
     2105the previous Pawley refinement to get a successful start for the Rietveld
     2106refinement.</p>
    17962107
    17972108<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    17992110"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18002111</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
    1801 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2112style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18022113mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the
    18032114GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span
    1804 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2115style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18052116mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You don’t want to
    18062117start with these when the scale factor is unknown.</p>
     
    18102121"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18112122</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
    1812 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2123style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18132124mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b
    1814 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2125style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18152126mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
    18162127scale factor</span></b> box. This is the scale factor for the data set. You may
    18172128want to change the <b style='mso-bidi-font-weight:normal'><span
    1818 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2129style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18192130mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That
    18202131will put the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1821 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2132"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    18222133minor-latin'>Sample X</span></b> displacement on a proper scale when you refine
    18232134it later.</p>
     
    18272138"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18282139</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
    1829 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2140style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18302141mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and
    1831 uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2142uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18322143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
    18332144cell</span></b> and <b style='mso-bidi-font-weight:normal'><span
    1834 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2145style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18352146mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The
    18362147latter is most important; if you forget you will just get another Pawley
     
    18382149
    18392150<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
    1840 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2151style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18412152mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
    18422153GSAS-II data tree menu; all that was refined is scale and background. I got <span
     
    18552166
    18562167<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
    1857 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18582169mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <b
    1859 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2170style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18602171mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
    18612172tab. The double click the <b style='mso-bidi-font-weight:normal'><span
    1862 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2173style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18632174mso-hansi-theme-font:minor-latin'>refine</span></b> column heading, a dialog
    18642175box will appear, select the <b style='mso-bidi-font-weight:normal'><span
    1865 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2176style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18662177mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and press <b
    1867 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2178style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18682179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    18692180The atoms table will show the refinement controls</p>
     
    18772188
    18782189<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    1879 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2190style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18802191mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span
    18812192class=SpellE>Rwp</span> is now ~15%. You can now safely refine lattice
    18822193parameters (in the <b style='mso-bidi-font-weight:normal'><span
    1883 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2194style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18842195mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b
    1885 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2196style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18862197mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>)
    1887 and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2198and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18882199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
    18892200parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
    1890 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2201style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18912202mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
    1892 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2203normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18932204minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>, <b
    1894 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2205style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18952206mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
    18962207<span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1897 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2208style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18982209mso-hansi-theme-font:minor-latin'>X</span></b></span> &amp; <b
    1899 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2210style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19002211mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>.
    19012212My refinement improved slightly to Rwp~14.5%. Let’s see if a difference Fourier
    19022213map will show anything.<br>
    1903 Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2214Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19042215mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite
    19052216General</span></b> <span class=GramE>tab ;</span> the <b style='mso-bidi-font-weight:
    1906 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2217normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19072218minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b>
    19082219are midway down the window.</p>
     
    19122223"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19132224</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
    1914 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2225normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19152226minor-latin;mso-hansi-theme-font:minor-latin'>delt</span></b></span><b
    1916 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2227style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19172228mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-F</span></b>
    1918 for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2229for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19192230mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map type</span></b>.</p>
    19202231
     
    19232234"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19242235</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
    1925 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2236style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19262237mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
    1927 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2238the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19282239mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
    19292240set from</span></b> item (the only choice). The Fourier calculation will use
    19302241the structure factors shown in the <b style='mso-bidi-font-weight:normal'><span
    1931 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2242style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19322243mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR
    19332244data set.</p>
     
    19372248"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19382249</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
    1939 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2250style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19402251mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b
    1941 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2252style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19422253mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    19432254tab window. The map will be computed via fast Fourier techniques and is very
    1944 fast. A few lines summarizing the map is printed on the console, the structure
    1945 plot may show a single green dot somewhere (it could be hidden beneath an
    1946 atom!), this is the highest point in the map.</p>
     2255fast. A few lines summarizing the map is printed on the console, the structure plot
     2256may show a single green dot somewhere (it could be hidden beneath an atom!),
     2257this is the highest point in the map.</p>
    19472258
    19482259<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    19502261"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19512262</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
    1952 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2263style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19532264mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b
    1954 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2265style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19552266mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
    19562267level</span></b> slider until something appears on the map.</p>
     
    19712282src="Charge%20Flipping%20in%20GSAS_files/image038.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
    19722283
    1973 <p class=MsoNormal>What <span class=GramE>is</span> drawn here are green dots
    1974 whose size are proportional to the electron density. These are the Li atom
    1975 positions. There are several ways within GSAS-II to add it to the atom list.
    1976 One is to do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1977 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1978 minor-latin'>Compute/Search map</span></b> in the <b style='mso-bidi-font-weight:
    1979 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1980 minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> tab and then
    1981 find them in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1982 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1983 minor-latin'>Map peaks</span></b> tab much the same way we did earlier in this
    1984 exercise. Another is to get the atom position directly from the map, we will do
    1985 that now.</p>
     2284<p class=MsoNormal>What is drawn here are green dots whose size are
     2285proportional to the electron density. These are the Li atom positions. There
     2286are several ways within GSAS-II to add it to the atom list. One is to do <b
     2287style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2288mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
     2289map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
     2290style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2291mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
     2292the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2293mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
     2294tab much the same way we did earlier in this exercise. Another is to get the
     2295atom position directly from the map, we will do that now.</p>
    19862296
    19872297<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    19892299"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19902300</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
    1991 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2301style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19922302mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</p>
    19932303
     
    19972307</span></span></span><![endif]>Using the mouse, position the multicolored cross
    19982308directly in the center of one of the presumed Li atom peaks. Rotate the drawing
    1999 around with the left mouse button and shift the cross with the right mouse
    2000 button. You can zoom in using the roll wheel on the mouse (or else use the <b
    2001 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2309around with the left mouse button and shift the cross with the right mouse button.
     2310You can zoom in using the roll wheel on the mouse (or else use the <b
     2311style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20022312mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
    20032313distance</span></b> slider in the <b style='mso-bidi-font-weight:normal'><span
    2004 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2314style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20052315mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab if your mouse
    20062316lacks a wheel).</p>
     
    20182328"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    20192329</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
    2020 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2330style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20212331mso-hansi-theme-font:minor-latin'>Edit/Insert view point</span></b>, a white
    20222332ball will appear at the selected position and an H-atom (name = <b
    2023 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2333style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20242334mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>)
    20252335will be appended to the end of the atom list.</p>
     
    20292339"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    20302340</span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
    2031 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2341style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20322342mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
    2033 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2343normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20342344minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed
    20352345and the ball color/size will change to that for Li.</p>
     
    20512361
    20522362<p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
    2053 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2363style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20542364mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b
    2055 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2365style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20562366mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
    20572367for the Li atom and repeat <b style='mso-bidi-font-weight:normal'><span
    2058 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2368style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20592369mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
    2060 GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to
    2061 ~11.3%. Next set all <b style='mso-bidi-font-weight:normal'><span
    2062 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2063 mso-hansi-theme-font:minor-latin'>refine</span></b> flags to <b
    2064 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2065 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b>
    2066 and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2067 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2068 minor-latin'>Calculate/Refine</span></b>. My residual is now <span
    2069 class=SpellE>Rwp</span> ~10.8%. Maybe we can find the H-atom.</p>
     2370GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to ~11.3%.
     2371Next set all <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2372"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2373minor-latin'>refine</span></b> flags to <b style='mso-bidi-font-weight:normal'><span
     2374style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2375mso-hansi-theme-font:minor-latin'>XU</span></b> and repeat <b style='mso-bidi-font-weight:
     2376normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2377minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. My
     2378residual is now <span class=SpellE>Rwp</span> ~10.8%. Maybe we can find the
     2379H-atom.</p>
    20702380
    20712381<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
    2072 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2382style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20732383mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b
    2074 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2384style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20752385mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
    20762386map</span></b> and adjust the <b style='mso-bidi-font-weight:normal'><span
    2077 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20782388mso-hansi-theme-font:minor-latin'>Contour level</span></b> in the <b
    2079 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2389style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20802390mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw options</span></b>
    20812391tab.</p>
     
    20912401<p class=MsoNormal>I moved the cross to a very interesting feature of the map
    20922402and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight:
    2093 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2403normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20942404minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from
    2095 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2405the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20962406mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
    20972407tab and change the <b style='mso-bidi-font-weight:normal'><span
    2098 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2408style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20992409mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
    2100 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2410normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    21012411minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H
    21022412already but this step changes the name from <b style='mso-bidi-font-weight:
    2103 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2413normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    21042414minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the
    21052415Calculate/Refine without varying any of the H-atom parameters; my final <span
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    312   <w:LsdException Locked="false" Priority="68" SemiHidden="false"
    313    UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/>
    314   <w:LsdException Locked="false" Priority="69" SemiHidden="false"
    315    UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/>
    316   <w:LsdException Locked="false" Priority="70" SemiHidden="false"
    317    UnhideWhenUsed="false" Name="Dark List Accent 6"/>
    318   <w:LsdException Locked="false" Priority="71" SemiHidden="false"
    319    UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/>
    320   <w:LsdException Locked="false" Priority="72" SemiHidden="false"
    321    UnhideWhenUsed="false" Name="Colorful List Accent 6"/>
    322   <w:LsdException Locked="false" Priority="73" SemiHidden="false"
    323    UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/>
    324   <w:LsdException Locked="false" Priority="19" SemiHidden="false"
    325    UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/>
    326   <w:LsdException Locked="false" Priority="21" SemiHidden="false"
    327    UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/>
    328   <w:LsdException Locked="false" Priority="31" SemiHidden="false"
    329    UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/>
    330   <w:LsdException Locked="false" Priority="32" SemiHidden="false"
    331    UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/>
    332   <w:LsdException Locked="false" Priority="33" SemiHidden="false"
    333    UnhideWhenUsed="false" QFormat="true" Name="Book Title"/>
    334   <w:LsdException Locked="false" Priority="37" Name="Bibliography"/>
    335   <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/>
     75 <w:LatentStyles DefLockedState="false" DefUnhideWhenUsed="false"
     76  DefSemiHidden="false" DefQFormat="false" DefPriority="99"
     77  LatentStyleCount="371">
     78  <w:LsdException Locked="false" Priority="0" QFormat="true" Name="Normal"/>
     79  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 1"/>
     80  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 2"/>
     81  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 3"/>
     82  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 4"/>
     83  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 5"/>
     84  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
     85   UnhideWhenUsed="true" QFormat="true" Name="heading 6"/>
     86  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
     87   UnhideWhenUsed="true" QFormat="true" Name="heading 7"/>
     88  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
     89   UnhideWhenUsed="true" QFormat="true" Name="heading 8"/>
     90  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
     91   UnhideWhenUsed="true" QFormat="true" Name="heading 9"/>
     92  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     93   Name="index 1"/>
     94  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     95   Name="index 2"/>
     96  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     97   Name="index 3"/>
     98  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     99   Name="index 4"/>
     100  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     101   Name="index 5"/>
     102  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     103   Name="index 6"/>
     104  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     105   Name="index 7"/>
     106  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     107   Name="index 8"/>
     108  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     109   Name="index 9"/>
     110  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     111   UnhideWhenUsed="true" Name="toc 1"/>
     112  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     113   UnhideWhenUsed="true" Name="toc 2"/>
     114  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     115   UnhideWhenUsed="true" Name="toc 3"/>
     116  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     117   UnhideWhenUsed="true" Name="toc 4"/>
     118  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     119   UnhideWhenUsed="true" Name="toc 5"/>
     120  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     121   UnhideWhenUsed="true" Name="toc 6"/>
     122  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     123   UnhideWhenUsed="true" Name="toc 7"/>
     124  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     125   UnhideWhenUsed="true" Name="toc 8"/>
     126  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     127   UnhideWhenUsed="true" Name="toc 9"/>
     128  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     129   Name="Normal Indent"/>
     130  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     131   Name="footnote text"/>
     132  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     133   Name="annotation text"/>
     134  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     135   Name="header"/>
     136  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     137   Name="footer"/>
     138  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     139   Name="index heading"/>
     140  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
     141   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
     142  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     143   Name="table of figures"/>
     144  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     145   Name="envelope address"/>
     146  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     147   Name="envelope return"/>
     148  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     149   Name="footnote reference"/>
     150  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     151   Name="annotation reference"/>
     152  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     153   Name="line number"/>
     154  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     155   Name="page number"/>
     156  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     157   Name="endnote reference"/>
     158  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     159   Name="endnote text"/>
     160  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     161   Name="table of authorities"/>
     162  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     163   Name="macro"/>
     164  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     165   Name="toa heading"/>
     166  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     167   Name="List"/>
     168  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     169   Name="List Bullet"/>
     170  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     171   Name="List Number"/>
     172  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     173   Name="List 2"/>
     174  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     175   Name="List 3"/>
     176  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     177   Name="List 4"/>
     178  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     179   Name="List 5"/>
     180  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     181   Name="List Bullet 2"/>
     182  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     183   Name="List Bullet 3"/>
     184  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     185   Name="List Bullet 4"/>
     186  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     187   Name="List Bullet 5"/>
     188  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     189   Name="List Number 2"/>
     190  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     191   Name="List Number 3"/>
     192  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     193   Name="List Number 4"/>
     194  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     195   Name="List Number 5"/>
     196  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
     197  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     198   Name="Closing"/>
     199  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     200   Name="Signature"/>
     201  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
     202   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
     203  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     204   Name="Body Text"/>
     205  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     206   Name="Body Text Indent"/>
     207  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     208   Name="List Continue"/>
     209  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     210   Name="List Continue 2"/>
     211  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     212   Name="List Continue 3"/>
     213  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     214   Name="List Continue 4"/>
     215  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     216   Name="List Continue 5"/>
     217  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     218   Name="Message Header"/>
     219  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
     220  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     221   Name="Salutation"/>
     222  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     223   Name="Date"/>
     224  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     225   Name="Body Text First Indent"/>
     226  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     227   Name="Body Text First Indent 2"/>
     228  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     229   Name="Note Heading"/>
     230  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     231   Name="Body Text 2"/>
     232  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     233   Name="Body Text 3"/>
     234  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     235   Name="Body Text Indent 2"/>
     236  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     237   Name="Body Text Indent 3"/>
     238  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     239   Name="Block Text"/>
     240  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     241   Name="Hyperlink"/>
     242  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     243   Name="FollowedHyperlink"/>
     244  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
     245  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
     246  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     247   Name="Document Map"/>
     248  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     249   Name="Plain Text"/>
     250  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     251   Name="E-mail Signature"/>
     252  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     253   Name="HTML Top of Form"/>
     254  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     255   Name="HTML Bottom of Form"/>
     256  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     257   Name="Normal (Web)"/>
     258  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     259   Name="HTML Acronym"/>
     260  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     261   Name="HTML Address"/>
     262  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     263   Name="HTML Cite"/>
     264  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     265   Name="HTML Code"/>
     266  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     267   Name="HTML Definition"/>
     268  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     269   Name="HTML Keyboard"/>
     270  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     271   Name="HTML Preformatted"/>
     272  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     273   Name="HTML Sample"/>
     274  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     275   Name="HTML Typewriter"/>
     276  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     277   Name="HTML Variable"/>
     278  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     279   Name="Normal Table"/>
     280  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     281   Name="annotation subject"/>
     282  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     283   Name="No List"/>
     284  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     285   Name="Outline List 1"/>
     286  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     287   Name="Outline List 2"/>
     288  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     289   Name="Outline List 3"/>
     290  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     291   Name="Table Simple 1"/>
     292  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     293   Name="Table Simple 2"/>
     294  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     295   Name="Table Simple 3"/>
     296  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     297   Name="Table Classic 1"/>
     298  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     299   Name="Table Classic 2"/>
     300  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     301   Name="Table Classic 3"/>
     302  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     303   Name="Table Classic 4"/>
     304  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     305   Name="Table Colorful 1"/>
     306  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     307   Name="Table Colorful 2"/>
     308  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     309   Name="Table Colorful 3"/>
     310  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     311   Name="Table Columns 1"/>
     312  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     313   Name="Table Columns 2"/>
     314  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     315   Name="Table Columns 3"/>
     316  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     317   Name="Table Columns 4"/>
     318  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     319   Name="Table Columns 5"/>
     320  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     321   Name="Table Grid 1"/>
     322  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     323   Name="Table Grid 2"/>
     324  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     325   Name="Table Grid 3"/>
     326  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     327   Name="Table Grid 4"/>
     328  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     329   Name="Table Grid 5"/>
     330  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     331   Name="Table Grid 6"/>
     332  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     333   Name="Table Grid 7"/>
     334  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     335   Name="Table Grid 8"/>
     336  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     337   Name="Table List 1"/>
     338  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     339   Name="Table List 2"/>
     340  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     341   Name="Table List 3"/>
     342  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     343   Name="Table List 4"/>
     344  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     345   Name="Table List 5"/>
     346  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     347   Name="Table List 6"/>
     348  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     349   Name="Table List 7"/>
     350  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     351   Name="Table List 8"/>
     352  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     353   Name="Table 3D effects 1"/>
     354  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     355   Name="Table 3D effects 2"/>
     356  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     357   Name="Table 3D effects 3"/>
     358  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     359   Name="Table Contemporary"/>
     360  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     361   Name="Table Elegant"/>
     362  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     363   Name="Table Professional"/>
     364  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     365   Name="Table Subtle 1"/>
     366  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     367   Name="Table Subtle 2"/>
     368  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     369   Name="Table Web 1"/>
     370  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     371   Name="Table Web 2"/>
     372  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     373   Name="Table Web 3"/>
     374  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     375   Name="Balloon Text"/>
     376  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
     377  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     378   Name="Table Theme"/>
     379  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
     380  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
     381  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
     382  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
     383  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
     384  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
     385  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
     386  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
     387  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
     388  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
     389  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
     390  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
     391  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
     392  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
     393  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
     394  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
     395  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
     396  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
     397  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
     398  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
     399  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
     400  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
     401  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
     402  <w:LsdException Locked="false" Priority="34" QFormat="true"
     403   Name="List Paragraph"/>
     404  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
     405  <w:LsdException Locked="false" Priority="30" QFormat="true"
     406   Name="Intense Quote"/>
     407  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
     408  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
     409  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
     410  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
     411  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
     412  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
     413  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
     414  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
     415  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
     416  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
     417  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
     418  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
     419  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
     420  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
     421  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
     422  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
     423  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
     424  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
     425  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
     426  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
     427  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
     428  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
     429  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
     430  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
     431  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
     432  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
     433  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
     434  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
     435  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
     436  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
     437  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
     438  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
     439  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
     440  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
     441  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
     442  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
     443  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
     444  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
     445  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
     446  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
     447  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
     448  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
     449  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
     450  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
     451  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
     452  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
     453  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
     454  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
     455  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
     456  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
     457  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
     458  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
     459  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
     460  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
     461  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
     462  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
     463  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
     464  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
     465  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
     466  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
     467  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
     468  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
     469  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
     470  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
     471  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
     472  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
     473  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
     474  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
     475  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
     476  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
     477  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
     478  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
     479  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
     480  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
     481  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
     482  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
     483  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
     484  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
     485  <w:LsdException Locked="false" Priority="19" QFormat="true"
     486   Name="Subtle Emphasis"/>
     487  <w:LsdException Locked="false" Priority="21" QFormat="true"
     488   Name="Intense Emphasis"/>
     489  <w:LsdException Locked="false" Priority="31" QFormat="true"
     490   Name="Subtle Reference"/>
     491  <w:LsdException Locked="false" Priority="32" QFormat="true"
     492   Name="Intense Reference"/>
     493  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
     494  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
     495   UnhideWhenUsed="true" Name="Bibliography"/>
     496  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     497   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
     498  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
     499  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
     500  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
     501  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
     502  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
     503  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
     504  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
     505  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
     506  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
     507  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
     508  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
     509  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
     510  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
     511  <w:LsdException Locked="false" Priority="46"
     512   Name="Grid Table 1 Light Accent 1"/>
     513  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
     514  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
     515  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
     516  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
     517  <w:LsdException Locked="false" Priority="51"
     518   Name="Grid Table 6 Colorful Accent 1"/>
     519  <w:LsdException Locked="false" Priority="52"
     520   Name="Grid Table 7 Colorful Accent 1"/>
     521  <w:LsdException Locked="false" Priority="46"
     522   Name="Grid Table 1 Light Accent 2"/>
     523  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
     524  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
     525  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
     526  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
     527  <w:LsdException Locked="false" Priority="51"
     528   Name="Grid Table 6 Colorful Accent 2"/>
     529  <w:LsdException Locked="false" Priority="52"
     530   Name="Grid Table 7 Colorful Accent 2"/>
     531  <w:LsdException Locked="false" Priority="46"
     532   Name="Grid Table 1 Light Accent 3"/>
     533  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
     534  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
     535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
     536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
     537  <w:LsdException Locked="false" Priority="51"
     538   Name="Grid Table 6 Colorful Accent 3"/>
     539  <w:LsdException Locked="false" Priority="52"
     540   Name="Grid Table 7 Colorful Accent 3"/>
     541  <w:LsdException Locked="false" Priority="46"
     542   Name="Grid Table 1 Light Accent 4"/>
     543  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
     544  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
     545  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
     546  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
     547  <w:LsdException Locked="false" Priority="51"
     548   Name="Grid Table 6 Colorful Accent 4"/>
     549  <w:LsdException Locked="false" Priority="52"
     550   Name="Grid Table 7 Colorful Accent 4"/>
     551  <w:LsdException Locked="false" Priority="46"
     552   Name="Grid Table 1 Light Accent 5"/>
     553  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
     554  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
     555  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
     556  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
     557  <w:LsdException Locked="false" Priority="51"
     558   Name="Grid Table 6 Colorful Accent 5"/>
     559  <w:LsdException Locked="false" Priority="52"
     560   Name="Grid Table 7 Colorful Accent 5"/>
     561  <w:LsdException Locked="false" Priority="46"
     562   Name="Grid Table 1 Light Accent 6"/>
     563  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
     564  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
     565  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
     566  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
     567  <w:LsdException Locked="false" Priority="51"
     568   Name="Grid Table 6 Colorful Accent 6"/>
     569  <w:LsdException Locked="false" Priority="52"
     570   Name="Grid Table 7 Colorful Accent 6"/>
     571  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
     572  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
     573  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
     574  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
     575  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
     576  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
     577  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
     578  <w:LsdException Locked="false" Priority="46"
     579   Name="List Table 1 Light Accent 1"/>
     580  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
     581  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
     582  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
     583  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
     584  <w:LsdException Locked="false" Priority="51"
     585   Name="List Table 6 Colorful Accent 1"/>
     586  <w:LsdException Locked="false" Priority="52"
     587   Name="List Table 7 Colorful Accent 1"/>
     588  <w:LsdException Locked="false" Priority="46"
     589   Name="List Table 1 Light Accent 2"/>
     590  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
     591  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
     592  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
     593  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
     594  <w:LsdException Locked="false" Priority="51"
     595   Name="List Table 6 Colorful Accent 2"/>
     596  <w:LsdException Locked="false" Priority="52"
     597   Name="List Table 7 Colorful Accent 2"/>
     598  <w:LsdException Locked="false" Priority="46"
     599   Name="List Table 1 Light Accent 3"/>
     600  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
     601  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
     602  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
     603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
     604  <w:LsdException Locked="false" Priority="51"
     605   Name="List Table 6 Colorful Accent 3"/>
     606  <w:LsdException Locked="false" Priority="52"
     607   Name="List Table 7 Colorful Accent 3"/>
     608  <w:LsdException Locked="false" Priority="46"
     609   Name="List Table 1 Light Accent 4"/>
     610  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
     611  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
     612  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
     613  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
     614  <w:LsdException Locked="false" Priority="51"
     615   Name="List Table 6 Colorful Accent 4"/>
     616  <w:LsdException Locked="false" Priority="52"
     617   Name="List Table 7 Colorful Accent 4"/>
     618  <w:LsdException Locked="false" Priority="46"
     619   Name="List Table 1 Light Accent 5"/>
     620  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
     621  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
     622  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
     623  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
     624  <w:LsdException Locked="false" Priority="51"
     625   Name="List Table 6 Colorful Accent 5"/>
     626  <w:LsdException Locked="false" Priority="52"
     627   Name="List Table 7 Colorful Accent 5"/>
     628  <w:LsdException Locked="false" Priority="46"
     629   Name="List Table 1 Light Accent 6"/>
     630  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
     631  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
     632  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
     633  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
     634  <w:LsdException Locked="false" Priority="51"
     635   Name="List Table 6 Colorful Accent 6"/>
     636  <w:LsdException Locked="false" Priority="52"
     637   Name="List Table 7 Colorful Accent 6"/>
    336638 </w:LatentStyles>
    337639</xml><![endif]-->
     
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    510         font-family:"Times New Roman","serif";
     820        font-family:"Times New Roman",serif;
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    533         font-family:"Tahoma","sans-serif";
     843        font-family:"Tahoma",sans-serif;
    534844        mso-fareast-font-family:"Times New Roman";
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    550         font-family:"Times New Roman","serif";
     860        font-family:"Times New Roman",serif;
    551861        mso-fareast-font-family:"Times New Roman";
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    565         font-family:"Times New Roman","serif";
     875        font-family:"Times New Roman",serif;
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    583893        mso-style-link:"Heading 1";
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    791         {mso-style-name:"";
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    793 span.GramE
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    9551259<p class=MsoNormal>In these exercises you will use GSAS-II to solve the
    9561260structures of 3-aminoquinoline and &#945;-d-lactose monohydrate from powder
    957 diffraction data via Monte Carlo/Simulated Annealing (MC/SA). The data sets
    958 were kindly provided by Peter Stephens (SUNY <span class=SpellE>StonyBrook</span>)
    959 and were originally collected on NSLS beam line X3b1. The MC/SA technique is
    960 needed in these cases because as you will see the data does not extend very far
    961 in 2&#920; so one cannot use charge flipping to solve them. The steps for each
    962 begin with peak selection and fitting, then indexing to identify the lattice
    963 parameters. A Pawley refinement is used to obtain a set of structure factors
    964 needed for the MC/SA runs. We will use previously developed models for the two
    965 molecules; I used the freeware program Avogadro (<a
    966 href="http://avogadro.cc/wiki/Main_Page">http://avogadro.cc/wiki/Main_Page</a>)
     1261diffraction data via Monte Carlo/Simulated Annealing (MC/SA). The data sets were
     1262kindly provided by Peter Stephens (SUNY StonyBrook) and were originally
     1263collected on NSLS beam line X3b1. The MC/SA technique is needed in these cases
     1264because as you will see the data does not extend very far in 2&#920; so one
     1265cannot use charge flipping to solve them. The steps for each begin with peak
     1266selection and fitting, then indexing to identify the lattice parameters. A
     1267Pawley refinement is used to obtain a set of structure factors needed for the
     1268MC/SA runs. We will use previously developed models for the two molecules; I
     1269used the freeware program Avogadro (<a href="http://avogadro.cc/wiki/Main_Page">http://avogadro.cc/wiki/Main_Page</a>)
    9671270to create them.</p>
    9681271
    9691272<p class=MsoNormal>If you have not done so already, <a
    970 href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
    971 
    972 <h2><span class=GramE>Step 1.</span> Import powder data for 3-aminoquinoline</h2>
     1273href="../../../GSASII/help/Starting%20GSAS.htm">start GSAS-II</a>.</p>
     1274
     1275<h2>Step 1. Import powder data for 3-aminoquinoline</h2>
    9731276
    9741277<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    9751278style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    9761279style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    977 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1280the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    9781281mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    9791282Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
    9801283data file</span></b> menu item to read the data file into the current GSAS-II
    9811284project. Change the file directory to <b style='mso-bidi-font-weight:normal'><span
    982 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1285style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    9831286mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    984 minor-latin'>Exercises/MCSA</span></b><span style='font-family:"Calibri","sans-serif";
     1287minor-latin'>Exercises/MCSA</span></b><span style='font-family:"Calibri",sans-serif;
    9851288mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    9861289Calibri;mso-bidi-theme-font:minor-latin'> to find the file; you may need to
     
    9911294style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    9921295style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    993 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    994 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1296the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1297mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1298Calibri;mso-bidi-theme-font:minor-latin'>Quinoli.gda</span></b><span
     1299style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    9951300mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    996 minor-latin'>Quinoli.gda</span></b></span><span style='font-family:"Calibri","sans-serif";
    997 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    998 Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog
    999 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1301minor-latin'> data</span> file in the first dialog and press <b
     1302style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10001303mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    10011304Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1002 Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1003 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1305Dialog box asking <b style='mso-bidi-font-weight:normal'><span
     1306style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10041307mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1005 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1006 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1007 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1008 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1009 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1010 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1011 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
    1012 proceed.</p>
     1308minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
     1309normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1310minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1311mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
    10131312
    10141313<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    10151314style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    10161315style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1017 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1316the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10181317mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1019 Calibri;mso-bidi-theme-font:minor-latin'>BNL-<span class=SpellE>I.instprm</span></span></b>
    1020 instrument parameter file in the second dialog and press <b style='mso-bidi-font-weight:
    1021 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1318Calibri;mso-bidi-theme-font:minor-latin'>BNL-I.instprm</span></b> instrument
     1319parameter file in the second dialog and press <b style='mso-bidi-font-weight:
     1320normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    10221321minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    10231322mso-bidi-theme-font:minor-latin'>Open</span></b>. You’ll have to change the
    10241323file type to <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1025 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1026 minor-latin'>*.<span class=SpellE>instprm</span></span></b> (GSAS-II instrument
    1027 parameter file). The powder pattern will immediately appear.</p>
     1324"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1325minor-latin'>*.instprm</span></b> (GSAS-II instrument parameter file). The
     1326powder pattern will immediately appear.</p>
    10281327
    10291328<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    10511350 <v:imagedata src="MCSA%20in%20GSAS_files/image001.png" o:title=""/>
    10521351</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1053 src="MCSA%20in%20GSAS_files/image031.gif" v:shapes="_x0000_i1051"><![endif]></span></p>
     1352src="MCSA%20in%20GSAS_files/image002.gif" v:shapes="_x0000_i1051"><![endif]></span></p>
    10541353
    10551354<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
     
    105913581Å or better. </p>
    10601359
    1061 <h2><span class=GramE>Step 2.</span> Peak picking &amp; fitting</h2>
     1360<h2>Step 2. Peak picking &amp; fitting</h2>
    10621361
    10631362<p class=MsoNormal>Next you need to select limits so that ~20 peaks are
    10641363selected for indexing; go to <b style='mso-bidi-font-weight:normal'><span
    1065 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1364style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10661365mso-hansi-theme-font:minor-latin'>Limits</span></b> and choose <b
    1067 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1366style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10681367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>9-25</span></b>°
    106913682&#920;. Next go to <b style='mso-bidi-font-weight:normal'><span
    1070 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1369style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    10711370mso-hansi-theme-font:minor-latin'>Peak List</span></b> and pick all the peaks
    10721371you can see between the limits. This is most easily done by hand as the <b
    1073 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1372style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10741373mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Auto search</span></b>
    10751374routine gives a lot of spurious peaks for this rather noisy and weak data; I
    10761375picked 21 peaks, skipping a few very weak ones. Then use <b style='mso-bidi-font-weight:
    1077 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1078 minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/LSQ <span
    1079 class=SpellE>PeakFit</span> </span></b>to fit them. You will need to vary at
    1080 least <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1081 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
    1082 &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1083 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>
    1084 in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1376normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1377minor-latin;mso-hansi-theme-font:minor-latin'>Peak fitting/LSQ PeakFit </span></b>to
     1378fit them. You will need to vary at least <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'>X</span></b> &amp; <b style='mso-bidi-font-weight:
     1381normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1382minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> in <b
     1383style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    10851384mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
    1086 Parameters</span></b> along with <span class=SpellE><b style='mso-bidi-font-weight:
    1087 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1088 minor-latin;mso-hansi-theme-font:minor-latin'>pos</span></b></span> &amp; <span
    1089 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1090 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1091 minor-latin'>int</span></b></span> in the <b style='mso-bidi-font-weight:normal'><span
    1092 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1093 mso-hansi-theme-font:minor-latin'>Peak List</span></b> to get a reasonable fit
    1094 suitable for indexing.</p>
    1095 
    1096 <h2><span class=GramE>Step 3.</span> Indexing</h2>
     1385Parameters</span></b> along with <b style='mso-bidi-font-weight:normal'><span
     1386style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1387mso-hansi-theme-font:minor-latin'>pos</span></b> &amp; <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'>int</span></b> in the <b
     1390style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1391mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
     1392to get a reasonable fit suitable for indexing.</p>
     1393
     1394<h2>Step 3. Indexing</h2>
    10971395
    10981396<p class=MsoNormal>Next go to <b style='mso-bidi-font-weight:normal'><span
    1099 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1397style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11001398mso-hansi-theme-font:minor-latin'>Index Peak List</span></b> and do <b
    1101 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1399style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11021400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
    11031401to set up the peaks for indexing. Then go to <b style='mso-bidi-font-weight:
    1104 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1402normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    11051403minor-latin;mso-hansi-theme-font:minor-latin'>Unit Cells List</span></b> for
    1106 indexing. The most likely <span class=SpellE>Bravais</span> lattice for these
    1107 small organic molecules is either Orthorhombic-P or Monoclinic-P; you can try
    1108 both and see what comes out (Hint: it’s <b style='mso-bidi-font-weight:normal'><span
    1109 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1110 mso-hansi-theme-font:minor-latin'>Orthorhombic-P</span></b>). The correct unit
    1111 cell should almost immediately appear with an M20 ~330 with a=7.748, b=7.651,
    1112 c=12.736, <span class=SpellE>Vol</span>=755.01. Do <b style='mso-bidi-font-weight:
    1113 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1114 minor-latin;mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Copy Cell</span></b>;
    1115 you can then try various space groups. Press the <b style='mso-bidi-font-weight:
    1116 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1117 minor-latin;mso-hansi-theme-font:minor-latin'>Show HKL positions</span></b> to
    1118 see the lines with extinctions (Hint: it’s <b style='mso-bidi-font-weight:normal'><span
    1119 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1404indexing. The most likely Bravais lattice for these small organic molecules is
     1405either Orthorhombic-P or Monoclinic-P; you can try both and see what comes out
     1406(Hint: it’s <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1407"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1408minor-latin'>Orthorhombic-P</span></b>). The correct unit cell should almost
     1409immediately appear with an M20 ~330 with a=7.748, b=7.651, c=12.736,
     1410Vol=755.01. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1411"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1412minor-latin'>Cell Index/Refine/Copy Cell</span></b>; you can then try various
     1413space groups. Press the <b style='mso-bidi-font-weight:normal'><span
     1414style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1415mso-hansi-theme-font:minor-latin'>Show HKL positions</span></b> to see the
     1416lines with extinctions (Hint: it’s <b style='mso-bidi-font-weight:normal'><span
     1417style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11201418mso-hansi-theme-font:minor-latin'>P 2<sub>1</sub> 2<sub>1</sub> 2<sub>1</sub></span></b>).
    11211419You can then do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1122 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1420"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    11231421minor-latin'>Cell Index/Refine/Refine Cell</span></b> to improve the lattice
    11241422parameters with M20 ~380. Finally do <b style='mso-bidi-font-weight:normal'><span
    1125 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1423style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11261424mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Make new phase</span></b>
    11271425to create the phase; I named it <b style='mso-bidi-font-weight:normal'><span
    1128 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11291427mso-hansi-theme-font:minor-latin'>3-aminoquinoline</span></b>.</p>
    11301428
    1131 <h2><span class=GramE>Step 4.</span> Setup for Pawley refinement</h2>
     1429<h2>Step 4. Setup for Pawley refinement</h2>
    11321430
    11331431<p class=MsoNormal>There are a number of steps that must be done in preparation
     
    11391437style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    11401438style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1141 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1439<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11421440mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
    11431441in the GSAS-II data tree for the PWDR data set and expand the plot so that the
     
    11531451style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    11541452style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1155 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1453<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11561454mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
    11571455Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
    1158 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1456style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11591457mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
    1160 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1458style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11611459mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
    11621460profile</span></b> to recover the default values. The peak fitting done earlier
     
    11711469style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    11721470style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1173 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1174 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b>
    1175 and uncheck refinement of <b style='mso-bidi-font-weight:normal'><span
    1176 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1177 mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
     1471<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1472mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
     1473Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
     1474normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1475minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
    11781476
    11791477<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    11801478style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    11811479style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
    1182 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1480to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11831481mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/3-aminoquinoline</span></b>
    11841482to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1185 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1483"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    11861484minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
    1187 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1485normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    11881486minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
    11891487box and enter the d-spacing (1.8133) into the <b style='mso-bidi-font-weight:
    1190 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1191 minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>
    1192 box.</p>
     1488normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1489minor-latin;mso-hansi-theme-font:minor-latin'>Pawley dmin</span></b> box.</p>
    11931490
    11941491<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
    1195 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1492style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11961493mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p>
    11971494
     
    12011498 <v:imagedata src="MCSA%20in%20GSAS_files/image003.png" o:title=""/>
    12021499</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=500
    1203 src="MCSA%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1500src="MCSA%20in%20GSAS_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    12041501
    12051502<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    12061503
    12071504<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
    1208 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1505style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12091506mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
    12101507for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
    1211 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1508style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12121509mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a
    12131510dialog box will appear</p>
     
    12181515 <v:imagedata src="MCSA%20in%20GSAS_files/image005.png" o:title=""/>
    12191516</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
    1220 src="MCSA%20in%20GSAS_files/image033.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1517src="MCSA%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
    12211518
    12221519<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    12241521<p class=MsoNormal>Select either choice; the desired data set will be added to
    12251522this phase for analysis. The data tab now shows the new data set; check the <b
    1226 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1523style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12271524mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
    12281525button to see the full information</p>
     
    12331530 <v:imagedata src="MCSA%20in%20GSAS_files/image007.png" o:title=""/>
    12341531</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=500
    1235 src="MCSA%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
     1532src="MCSA%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
    12361533
    12371534<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    12381535
    12391536<p class=MsoNormal>This is the location for all the phase dependent parameters
    1240 for this histogram. Notice that it includes phase fraction, size &amp; <span
    1241 class=SpellE>mustrain</span> as well as preferred orientation, elastic strain
    1242 and extinction corrections. The <span class=SpellE>Babinet</span> correction is
    1243 intended for protein work where a significant region of the structure is
    1244 disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span>
    1245 surfaces and preferred orientation correction curves.</p>
     1537for this histogram. Notice that it includes phase fraction, size &amp; mustrain
     1538as well as preferred orientation, elastic strain and extinction corrections.
     1539The Babinet correction is intended for protein work where a significant region
     1540of the structure is disordered solvent. There are buttons for plotting size and
     1541mustrain surfaces and preferred orientation correction curves.</p>
    12461542
    12471543<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
    1248 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1544style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12491545mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
    1250 empty except for column headings. <span class=GramE>Do</span> <b
    1251 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1252 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Pawley
    1253 create</span></b>; this makes the reflection set over the range covered by
    1254 setting <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1255 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span
    1256 class=SpellE>dmin</span></span></b>. The table should list reflections 0-91.
    1257 Select and check the <b style='mso-bidi-font-weight:normal'><span
    1258 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1259 mso-hansi-theme-font:minor-latin'>refine</span></b> column using the same
    1260 technique you used for the peak list. </p>
     1546empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
     1547style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1548mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
     1549makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
     1550normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1551minor-latin;mso-hansi-theme-font:minor-latin'>Pawley dmin</span></b>. The table
     1552should list reflections 0-91. Select and check the <b style='mso-bidi-font-weight:
     1553normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1554minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column using
     1555the same technique you used for the peak list. </p>
    12611556
    12621557<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    12651560 <v:imagedata src="MCSA%20in%20GSAS_files/image009.png" o:title=""/>
    12661561</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300
    1267 src="MCSA%20in%20GSAS_files/image035.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1562src="MCSA%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    12681563
    12691564<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    12721567you didn’t skip a step as it might not work correctly if you did.</p>
    12731568
    1274 <h2><span class=GramE>Step 5.</span> Pawley refinement</h2>
     1569<h2>Step 5. Pawley refinement</h2>
    12751570
    12761571<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
    1277 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1572normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    12781573minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
    12791574the main GSAS-II data tree window. Before it begins a backup of the project
    12801575file is made; the name will be <b style='mso-bidi-font-weight:normal'><span
    1281 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1576style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12821577mso-hansi-theme-font:minor-latin'>aminoquinoline.bck0.gpx</span></b>. It can be
    12831578used to recover from a bad refinement. A progress dialog box will appear
    1284 showing the residual as the refinement proceeds. My refinement completed with <span
    1285 class=SpellE>Rwp</span> ~12.9%; a dialog box appears asking if you wish to load
    1286 the result. Press <b style='mso-bidi-font-weight:normal'><span
    1287 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1288 mso-hansi-theme-font:minor-latin'>OK</span></b>. To see the plot select the
    1289 PWDR line in the GSAS-II data tree (I’ve adjusted the width and height).</p>
     1579showing the residual as the refinement proceeds. My refinement completed with
     1580Rwp ~12.9%; a dialog box appears asking if you wish to load the result. Press <b
     1581style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1582mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
     1583To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted
     1584the width and height).</p>
    12901585
    12911586<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    12941589 <v:imagedata src="MCSA%20in%20GSAS_files/image011.png" o:title=""/>
    12951590</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1296 src="MCSA%20in%20GSAS_files/image036.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1591src="MCSA%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    12971592
    12981593<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    13021597background model. One easy way to fit that broad hump is to add a peak to the
    13031598background. Go to <b style='mso-bidi-font-weight:normal'><span
    1304 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1599style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13051600mso-hansi-theme-font:minor-latin'>Background</span></b> and set <b
    1306 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1601style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13071602mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. peaks</span></b>
    1308 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1603to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13091604mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1</span></b>,
    1310 then change <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1311 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1312 mso-hansi-theme-font:minor-latin'>pos</span></b></span> to <b style='mso-bidi-font-weight:
    1313 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1314 minor-latin;mso-hansi-theme-font:minor-latin'>19</span></b>, <span
    1315 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1316 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1317 minor-latin'>int</span></b></span> to <b style='mso-bidi-font-weight:normal'><span
    1318 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1319 mso-hansi-theme-font:minor-latin'>100000</span></b> and <b style='mso-bidi-font-weight:
    1320 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1321 minor-latin;mso-hansi-theme-font:minor-latin'>sig</span></b> to <b
    1322 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1605then change <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1606"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1607minor-latin'>pos</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1608style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1609mso-hansi-theme-font:minor-latin'>19</span></b>, <b style='mso-bidi-font-weight:
     1610normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1611minor-latin;mso-hansi-theme-font:minor-latin'>int</span></b> to <b
     1612style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1613mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>100000</span></b>
     1614and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1615mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig</span></b>
     1616to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13231617mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>100000</span></b>;
    13241618for the peak only refine <b style='mso-bidi-font-weight:normal'><span
    1325 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1619style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13261620mso-hansi-theme-font:minor-latin'>int</span></b>. I also set <b
    1327 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1328 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
    1329 class=SpellE>coeff</span>.</span></b> <span class=GramE>to</span> <b
    1330 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1621style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1622mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. coeff.</span></b>
     1623to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13311624mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>5</span></b>;
    13321625the window shows</p>
     
    13371630 <v:imagedata src="MCSA%20in%20GSAS_files/image013.png" o:title=""/>
    13381631</v:shape><![endif]--><![if !vml]><img border=0 width=536 height=263
    1339 src="MCSA%20in%20GSAS_files/image037.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1632src="MCSA%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    13401633
    13411634<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    13421635
    13431636<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
    1344 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1345 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; my <span
    1346 class=SpellE>Rwp</span> fell to ~8.5%. In <b style='mso-bidi-font-weight:normal'><span
    1347 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1348 mso-hansi-theme-font:minor-latin'>Background</span></b> select <span
    1349 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1350 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1351 minor-latin'>pos</span></b></span> &amp; <b style='mso-bidi-font-weight:normal'><span
    1352 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1353 mso-hansi-theme-font:minor-latin'>sig</span></b> for refinement and in <b
    1354 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1355 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
    1356 Parameters</span></b> select <b style='mso-bidi-font-weight:normal'><span
    1357 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1358 mso-hansi-theme-font:minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:
    1359 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1360 minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> for refinement; then
    1361 do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1362 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1363 mso-hansi-theme-font:minor-latin'>Calculate</span></b></span><b
    1364 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1365 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> /Refine</span></b>
    1366 again. I got Rwp~7.5% at convergence and the fit looked like</p>
     1637style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1638mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; my Rwp fell to
     1639~8.5%. In <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1640mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b>
     1641select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>pos</span></b>
     1643&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1644mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig</span></b>
     1645for refinement and in <b style='mso-bidi-font-weight:normal'><span
     1646style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1647mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> select <b
     1648style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1649mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
     1650&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>
     1652for refinement; then do <b style='mso-bidi-font-weight:normal'><span
     1653style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1654mso-hansi-theme-font:minor-latin'>Calculate /Refine</span></b> again. I got
     1655Rwp~7.5% at convergence and the fit looked like</p>
    13671656
    13681657<p class=MsoNormal><span style='mso-no-proof:yes'>c<!--[if gte vml 1]><v:shape
     
    13711660 <v:imagedata src="MCSA%20in%20GSAS_files/image015.png" o:title=""/>
    13721661</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1373 src="MCSA%20in%20GSAS_files/image038.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
     1662src="MCSA%20in%20GSAS_files/image016.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    13741663
    13751664<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    13781667Annealing.</p>
    13791668
    1380 <h2><span class=GramE>Step 6.</span> Setup for Monte Carlo/Simulated Annealing</h2>
    1381 
    1382 <p class=MsoNormal>The molecular structure of 3-aminoquinoline is two aromatic rings
    1383 with one N-substituted position and an amino side group</p>
     1669<h2>Step 6. Setup for Monte Carlo/Simulated Annealing</h2>
     1670
     1671<p class=MsoNormal>The molecular structure of 3-aminoquinoline is two aromatic
     1672rings with one N-substituted position and an amino side group</p>
    13841673
    13851674<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    13891678  cropbottom="17428f" cropleft="9893f" cropright="13874f"/>
    13901679</v:shape><![endif]--><![if !vml]><img border=0 width=190 height=125
    1391 src="MCSA%20in%20GSAS_files/image039.jpg" v:shapes="Picture_x0020_34"><![endif]></span></p>
     1680src="MCSA%20in%20GSAS_files/image018.jpg" v:shapes="Picture_x0020_34"><![endif]></span></p>
    13921681
    13931682<p class=MsoNormal>MC/SA structure solution consists of optimizing the position
     
    13951684freedom. Thus we need to determine essentially six parameters. To do this in
    13961685GSAS-II we need to put a model of this molecule in as a rigid body. One must
    1397 create the model outside of GSAS-<span class=GramE>II,</span> it has no
    1398 facilities for model building. I used the Avogadro (<a
    1399 href="http://avogadro.cc/wiki/Main_Page">http://avogadro.cc/wiki/Main_Page</a>)
     1686create the model outside of GSAS-II, it has no facilities for model building. I
     1687used the Avogadro (<a href="http://avogadro.cc/wiki/Main_Page">http://avogadro.cc/wiki/Main_Page</a>)
    14001688package for this and created a simple xyz Cartesian coordinate file for it (if
    14011689you have Avogadro or something equivalent you can try this for yourself). To
    14021690start go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1403 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1691"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    14041692minor-latin'>Rigid bodies</span></b> in the main GSAS-II data tree. You will
    14051693see a window with two tabs; select <b style='mso-bidi-font-weight:normal'><span
    1406 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1694style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14071695mso-hansi-theme-font:minor-latin'>Residue rigid bodies</span></b> and then do <b
    1408 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1696style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14091697mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Import
    14101698XYZ</span></b>. Change the file type to <b style='mso-bidi-font-weight:normal'><span
    1411 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1412 mso-hansi-theme-font:minor-latin'>XYZ file (*.xyz)</span></b> and select <span
    1413 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1414 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1415 minor-latin'>aminoquinoline.xyz</span></b></span>. The <b style='mso-bidi-font-weight:
    1416 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1417 minor-latin;mso-hansi-theme-font:minor-latin'>Rigid <span class=GramE>bodies</span></span></b>
     1699style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1700mso-hansi-theme-font:minor-latin'>XYZ file (*.xyz)</span></b> and select <b
     1701style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1702mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>aminoquinoline.xyz</span></b>.
     1703The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Rigid bodies</span></b>
    14181705window will show</p>
    14191706
     
    14231710 <v:imagedata src="MCSA%20in%20GSAS_files/image019.png" o:title=""/>
    14241711</v:shape><![endif]--><![if !vml]><img border=0 width=400 height=427
    1425 src="MCSA%20in%20GSAS_files/image040.gif" v:shapes="Picture_x0020_35"><![endif]></span></p>
     1712src="MCSA%20in%20GSAS_files/image020.gif" v:shapes="Picture_x0020_35"><![endif]></span></p>
    14261713
    14271714<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    14281715
    1429 <p class=MsoNormal><span class=GramE>If you select the <b style='mso-bidi-font-weight:
    1430 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1431 minor-latin;mso-hansi-theme-font:minor-latin'>Plot?</span></b></span> <span
    1432 class=GramE>box</span> a drawing will appear</p>
     1716<p class=MsoNormal>If you select the <b style='mso-bidi-font-weight:normal'><span
     1717style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1718mso-hansi-theme-font:minor-latin'>Plot?</span></b> box a drawing will appear</p>
    14331719
    14341720<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    14381724  cropbottom="15961f" cropleft="36898f" cropright="13504f"/>
    14391725</v:shape><![endif]--><![if !vml]><img border=0 width=382 height=312
    1440 src="MCSA%20in%20GSAS_files/image041.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
     1726src="MCSA%20in%20GSAS_files/image022.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
    14411727
    14421728<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    14541740  cropbottom="16027f" cropleft="37724f" cropright="12673f"/>
    14551741</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=313
    1456 src="MCSA%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_36"><![endif]></span></p>
     1742src="MCSA%20in%20GSAS_files/image024.jpg" v:shapes="Picture_x0020_36"><![endif]></span></p>
    14571743
    14581744<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    14611747needed for MC/SA and will just make computation times a bit longer than
    14621748necessary. You should change the <b style='mso-bidi-font-weight:normal'><span
    1463 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1464 mso-hansi-theme-font:minor-latin'>Residue name</span></b> to something meaningful,
    1465 I used <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1466 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>amino</span></b>.</p>
     1749style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1750mso-hansi-theme-font:minor-latin'>Residue name</span></b> to something
     1751meaningful, I used <b style='mso-bidi-font-weight:normal'><span
     1752style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1753mso-hansi-theme-font:minor-latin'>amino</span></b>.</p>
    14671754
    14681755<p class=MsoNormal>Next go to <b style='mso-bidi-font-weight:normal'><span
    1469 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1756style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14701757mso-hansi-theme-font:minor-latin'>Phases/3-aminoquinoline</span></b> and select
    1471 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1758the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14721759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA</span></b>
    14731760tab and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1474 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1761"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    14751762minor-latin'>MC/SA/Add rigid body</span></b>; select the only choice (<b
    1476 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1763style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14771764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>amino</span></b>)
    14781765from the popup selection box. The MC/SA window shows</p>
     
    14831770 <v:imagedata src="MCSA%20in%20GSAS_files/image025.png" o:title=""/>
    14841771</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=335
    1485 src="MCSA%20in%20GSAS_files/image043.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
     1772src="MCSA%20in%20GSAS_files/image026.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
    14861773
    14871774<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    14921779 id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:4in;
    14931780 height:232.5pt;visibility:visible;mso-wrap-style:square'>
    1494  <v:imagedata src="MCSA%20in%20GSAS_files/image044.png" o:title="" croptop="17592f"
     1781 <v:imagedata src="MCSA%20in%20GSAS_files/image027.png" o:title="" croptop="17592f"
    14951782  cropbottom="12829f" cropleft="38911f" cropright="11642f"/>
    14961783</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=310
    1497 src="MCSA%20in%20GSAS_files/image045.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
     1784src="MCSA%20in%20GSAS_files/image028.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
    14981785
    14991786<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    15011788<p class=MsoNormal>You see the four equivalent molecules for space group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>
    15021789whose centers fall within the unit cell; the reference one is that in the lower
    1503 left corner with C1 at the origin. You can enter values in the <span
    1504 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1505 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1506 minor-latin'>x<span class=GramE>,y,z</span></span></b></span> boxes and see how
    1507 the structure changes. Similarly, you can enter an angle in <span class=SpellE><b
    1508 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1509 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Oa</span></b></span>
    1510 or a vector in the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1511 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1512 mso-hansi-theme-font:minor-latin'>Oi<span class=GramE>,Oj,Ok</span></span></b></span><span
     1790left corner with C1 at the origin. You can enter values in the <b
     1791style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>x,y,z</span></b>
     1793boxes and see how the structure changes. Similarly, you can enter an angle in <b
     1794style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1795mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Oa</span></b>
     1796or a vector in the <b style='mso-bidi-font-weight:normal'><span
     1797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1798mso-hansi-theme-font:minor-latin'>Oi,Oj,Ok</span></b><span
    15131799style='mso-spacerun:yes'>  </span>box to see the effects of rotating the
    15141800molecule. Each of these parameters has a defined range for the MC/SA
     
    15191805with the default. We want to optimize the position and orientation of this
    15201806molecule; check the <b style='mso-bidi-font-weight:normal'><span
    1521 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15221808mso-hansi-theme-font:minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:
    1523 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1809normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    15241810minor-latin;mso-hansi-theme-font:minor-latin'>y</span></b> &amp; <b
    1525 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1811style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15261812mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b>
    15271813boxes and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1528 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1529 minor-latin'>AV</span></b> from the <span class=SpellE><b style='mso-bidi-font-weight:
    1530 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1531 minor-latin;mso-hansi-theme-font:minor-latin'>Oa</span></b></span>, <span
    1532 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1533 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1534 minor-latin'>Oi<span class=GramE>,Oj,Ok</span></span></b></span><b
    1535 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1536 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Vary?</span></b>
    1537 <span class=SpellE><span class=GramE>pulldown</span></span>. The MC/SA window
    1538 should look like</p>
     1814"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1815minor-latin'>AV</span></b> from the <b style='mso-bidi-font-weight:normal'><span
     1816style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1817mso-hansi-theme-font:minor-latin'>Oa</span></b>, <b style='mso-bidi-font-weight:
     1818normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1819minor-latin;mso-hansi-theme-font:minor-latin'>Oi,Oj,Ok Vary?</span></b>
     1820pulldown. The MC/SA window should look like</p>
    15391821
    15401822<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    15431825 <v:imagedata src="MCSA%20in%20GSAS_files/image029.png" o:title=""/>
    15441826</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=258
    1545 src="MCSA%20in%20GSAS_files/image046.gif" v:shapes="Picture_x0020_39"><![endif]></span><span
     1827src="MCSA%20in%20GSAS_files/image030.gif" v:shapes="Picture_x0020_39"><![endif]></span><span
    15461828style='mso-spacerun:yes'> </span></p>
    15471829
     
    15501832<p class=MsoNormal>This completes the set up for MC/SA processing. </p>
    15511833
    1552 <h2><span class=GramE>Step 7.</span> Monte Carlo/Simulated Annealing</h2>
     1834<h2>Step 7. Monte Carlo/Simulated Annealing</h2>
    15531835
    15541836<p class=MsoNormal>Now go to the <b style='mso-bidi-font-weight:normal'><span
    1555 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1837style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15561838mso-hansi-theme-font:minor-latin'>General</span></b> tab; the MC/SA controls
    15571839are at the bottom of the window. To begin the setup of these controls, select a
    15581840source of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1559 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1841"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    15601842minor-latin'>Reflection set</span></b> to be used in the MC/SA runs. The choice
    15611843is to use either the Pawley reflections or the Reflection List for the PWDR
    15621844data set. If you choose <b style='mso-bidi-font-weight:normal'><span
    1563 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1845style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15641846mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> then the
    1565 structure factors will be Pawley model values, <span class=SpellE><span
    1566 class=GramE>Fsq</span></span><span class=GramE>(</span><span class=SpellE>hkl</span>)
    1567 in Pawley table, and the covariance matrix developed from the refinement will
    1568 be used for peak overlap effects in the MC/SA calculations. Alternatively, if
    1569 you choose <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1570 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1571 minor-latin'>PWDR <span class=SpellE>Quinoli.gda</span> Bank 1 </span></b>then
    1572 the structure factors will be those, <span class=SpellE>Fosq</span> in
     1847structure factors will be Pawley model values, Fsq(hkl) in Pawley table, and
     1848the covariance matrix developed from the refinement will be used for peak
     1849overlap effects in the MC/SA calculations. Alternatively, if you choose <b
     1850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
     1852Quinoli.gda Bank 1 </span></b>then the structure factors will be those, Fosq in
    15731853Reflection table, extracted during the Pawley refinement and the peak FWHMs
    15741854will be used for peak overlap effects in the MC/SA calculations. Notice that
    1575 the Pawley <span class=SpellE><span class=GramE>Fsq</span></span><span
    1576 class=GramE>(</span><span class=SpellE>hkl</span>) values are the same as the <span
    1577 class=SpellE>Fcsq</span> Reflection List values. Here I chose <b
    1578 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1579 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley
    1580 reflections</span></b> for the <b style='mso-bidi-font-weight:normal'><span
    1581 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1582 mso-hansi-theme-font:minor-latin'>Reflection set</span></b> as it give slightly
    1583 better performance in MC/SA.</p>
     1855the Pawley Fsq(hkl) values are the same as the Fcsq Reflection List values.
     1856Here I chose <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1857"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1858minor-latin'>Pawley reflections</span></b> for the <b style='mso-bidi-font-weight:
     1859normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1860minor-latin;mso-hansi-theme-font:minor-latin'>Reflection set</span></b> as it
     1861give slightly better performance in MC/SA.</p>
    15841862
    15851863<p class=MsoNormal>Next, you need to set the minimum d-spacing (<b
    1586 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1864style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15871865mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>d-min</span></b>).
    15881866Smaller values gives minima in the MC/SA minimization surface that are more
     
    15911869should have 5-8 reflections for each MC/SA parameter; in this case 35-50
    15921870reflections are needed. If you examine the reflection list (either <b
    1593 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1871style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15941872mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley</span></b>
    1595 or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1873or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15961874mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
    15971875List</span></b>) you’ll see that a <b style='mso-bidi-font-weight:normal'><span
    1598 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1876style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15991877mso-hansi-theme-font:minor-latin'>d-min</span></b> of <b style='mso-bidi-font-weight:
    1600 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1878normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16011879minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b> will give
    16021880sufficient reflections.</p>
    16031881
    16041882<p class=MsoNormal>Lastly, you need to set the run controls. I used <b
    1605 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1883style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16061884mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>500</span></b>
    1607 for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1885for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16081886mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. trials</span></b>;
    16091887this is the number of random tries at each “temperature” in the annealing
    16101888schedule. When done the <b style='mso-bidi-font-weight:normal'><span
    1611 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1889style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16121890mso-hansi-theme-font:minor-latin'>General</span></b> window should look like</p>
    16131891
     
    16151893 id="Picture_x0020_16" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:7in;
    16161894 height:375pt;visibility:visible;mso-wrap-style:square'>
    1617  <v:imagedata src="MCSA%20in%20GSAS_files/image030.png" o:title=""/>
     1895 <v:imagedata src="MCSA%20in%20GSAS_files/image031.png" o:title=""/>
    16181896</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=500
    1619 src="MCSA%20in%20GSAS_files/image058.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1897src="MCSA%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    16201898
    16211899<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    16221900
    16231901<p class=MsoNormal>When ready, you can start the MC/SA calculation by doing <b
    1624 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1902style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16251903mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/MC/SA</span></b>
    1626 from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1904from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16271905mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    16281906window menu. A progress bar will appear that shows the MC/SA residual (an
     
    16301908as indicating which MC/SA run is being done. When it finishes, control is
    16311909shifted to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1632 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1910"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    16331911minor-latin'>MC/SA</span></b> window which gives a list of the solutions it
    16341912found at the bottom of the window (scroll down to see them).</p>
     
    16371915 id="Picture_x0020_19" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:560.25pt;
    16381916 height:273.75pt;visibility:visible;mso-wrap-style:square'>
    1639  <v:imagedata src="MCSA%20in%20GSAS_files/image048.png" o:title=""/>
     1917 <v:imagedata src="MCSA%20in%20GSAS_files/image033.png" o:title=""/>
    16401918</v:shape><![endif]--><![if !vml]><img border=0 width=747 height=365
    1641 src="MCSA%20in%20GSAS_files/image059.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1919src="MCSA%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    16421920
    16431921<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    16491927 id="Picture_x0020_20" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:279.75pt;
    16501928 height:243.75pt;visibility:visible;mso-wrap-style:square'>
    1651  <v:imagedata src="MCSA%20in%20GSAS_files/image050.png" o:title="" croptop="11773f"
     1929 <v:imagedata src="MCSA%20in%20GSAS_files/image035.png" o:title="" croptop="11773f"
    16521930  cropbottom="16530f" cropleft="37715f" cropright="13079f"/>
    16531931</v:shape><![endif]--><![if !vml]><img border=0 width=373 height=325
    1654 src="MCSA%20in%20GSAS_files/image060.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
     1932src="MCSA%20in%20GSAS_files/image036.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
    16551933
    16561934<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    16611939molecules clashing), then you should just rerun MC/SA perhaps using more runs
    16621940or more trials. Be sure to set the <b style='mso-bidi-font-weight:normal'><span
    1663 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1941style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16641942mso-hansi-theme-font:minor-latin'>Keep</span></b> box for any solutions you
    16651943want to retain; the others will be cleared before the next MC/SA run starts.
    1666 When you think you have a good one, <span class=GramE><b style='mso-bidi-font-weight:
    1667 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1668 minor-latin;mso-hansi-theme-font:minor-latin'>Select</span></b></span> it; the
    1669 parameters will be copied to the appropriate boxes in the upper part of the
    1670 MC/SA window and the structure is drawn again. Next we want to refine this
    1671 solution so go back to the <b style='mso-bidi-font-weight:normal'><span
    1672 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1673 mso-hansi-theme-font:minor-latin'>General</span></b> tab.</p>
     1944When you think you have a good one, <b style='mso-bidi-font-weight:normal'><span
     1945style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1946mso-hansi-theme-font:minor-latin'>Select</span></b> it; the parameters will be
     1947copied to the appropriate boxes in the upper part of the MC/SA window and the
     1948structure is drawn again. Next we want to refine this solution so go back to
     1949the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1950mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
     1951tab.</p>
    16741952
    16751953<p class=MsoNormal>MC/SA refinement is achieved by narrowing the search ranges
    16761954and rerunning the MC/SA calculations. This is done by checking the <b
    1677 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1955style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16781956mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA Refine</span></b>
    16791957box. Using 10% of the ranges reduces the search volume in this case by ~6
    16801958orders of magnitude so that the true minimum is much easier to find. Now rerun <b
    1681 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1959style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16821960mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/MC/SA</span></b>;
    16831961be sure to select the best one before starting. The residual should drop to a
     
    16881966 id="Picture_x0020_22" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:569.25pt;
    16891967 height:285pt;visibility:visible;mso-wrap-style:square'>
    1690  <v:imagedata src="MCSA%20in%20GSAS_files/image052.png" o:title=""/>
     1968 <v:imagedata src="MCSA%20in%20GSAS_files/image037.png" o:title=""/>
    16911969</v:shape><![endif]--><![if !vml]><img border=0 width=759 height=380
    1692 src="MCSA%20in%20GSAS_files/image061.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1970src="MCSA%20in%20GSAS_files/image038.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    16931971
    16941972<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    16951973
    1696 <p class=MsoNormal>This is clearly a good result (R ~ <span class=GramE>0.4%</span>!)
    1697 and the structure</p>
     1974<p class=MsoNormal>This is clearly a good result (R ~ 0.4%!) and the structure</p>
    16981975
    16991976<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    17001977 id="Picture_x0020_23" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:288.75pt;
    17011978 height:248.25pt;visibility:visible;mso-wrap-style:square'>
    1702  <v:imagedata src="MCSA%20in%20GSAS_files/image054.png" o:title="" croptop="11555f"
     1979 <v:imagedata src="MCSA%20in%20GSAS_files/image039.png" o:title="" croptop="11555f"
    17031980  cropbottom="16469f" cropleft="37988f" cropright="12498f"/>
    17041981</v:shape><![endif]--><![if !vml]><img border=0 width=385 height=331
    1705 src="MCSA%20in%20GSAS_files/image062.jpg" v:shapes="Picture_x0020_23"><![endif]></span></p>
     1982src="MCSA%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_23"><![endif]></span></p>
    17061983
    17071984<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    17081985
    1709 <p class=MsoNormal><span class=GramE>is</span> identical to the published one</p>
     1986<p class=MsoNormal>is identical to the published one</p>
    17101987
    17111988<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    17121989 id="Picture_x0020_24" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:288.75pt;
    17131990 height:225.75pt;visibility:visible;mso-wrap-style:square'>
    1714  <v:imagedata src="MCSA%20in%20GSAS_files/image056.png" o:title="" croptop="14378f"
     1991 <v:imagedata src="MCSA%20in%20GSAS_files/image041.png" o:title="" croptop="14378f"
    17151992  cropbottom="21852f" cropleft="3509f" cropright="49103f"/>
    17161993</v:shape><![endif]--><![if !vml]><img border=0 width=385 height=301
    1717 src="MCSA%20in%20GSAS_files/image063.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
    1718 
    1719 <p class=MsoNormal><span class=GramE>as</span> drawn by the Mercury program </p>
     1994src="MCSA%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1995
     1996<p class=MsoNormal>as drawn by the Mercury program </p>
    17201997
    17211998<p class=MsoNormal>(<a
    17221999href="https://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/FreeMercury.aspx">https://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/FreeMercury.aspx</a>).
    17232000To save this solution to the <b style='mso-bidi-font-weight:normal'><span
    1724 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2001style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17252002mso-hansi-theme-font:minor-latin'>Atoms</span></b> list do <b style='mso-bidi-font-weight:
    1726 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2003normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17272004minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA/Move MC/SA solution</span></b>;
    17282005the drawing will show the new atom positions</p>
     
    17312008 id="Picture_x0020_25" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:4in;
    17322009 height:243.75pt;visibility:visible;mso-wrap-style:square'>
    1733  <v:imagedata src="MCSA%20in%20GSAS_files/image064.png" o:title="" croptop="12581f"
     2010 <v:imagedata src="MCSA%20in%20GSAS_files/image043.png" o:title="" croptop="12581f"
    17342011  cropbottom="15938f" cropleft="37111f" cropright="13377f"/>
    17352012</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=325
    1736 src="MCSA%20in%20GSAS_files/image065.jpg" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2013src="MCSA%20in%20GSAS_files/image044.jpg" v:shapes="Picture_x0020_25"><![endif]></span></p>
    17372014
    17382015<p class=MsoNormal>And they will be listed in the Atoms table.</p>
     
    17412018 id="Picture_x0020_26" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    17422019 height:225pt;visibility:visible;mso-wrap-style:square'>
    1743  <v:imagedata src="MCSA%20in%20GSAS_files/image066.png" o:title=""/>
     2020 <v:imagedata src="MCSA%20in%20GSAS_files/image045.png" o:title=""/>
    17442021</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1745 src="MCSA%20in%20GSAS_files/image067.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    1746 
    1747 <p class=MsoNormal>It is now ready for <span class=SpellE>Rietveld</span>
    1748 refinement; this needs to use the rigid body as the data will not support
    1749 independent atom position refinement.</p>
    1750 
    1751 <h2><span class=GramE>Step 8.</span> Initial <span class=SpellE>Rietveld</span>
    1752 refinement</h2>
     2022src="MCSA%20in%20GSAS_files/image046.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2023
     2024<p class=MsoNormal>It is now ready for Rietveld refinement; this needs to use
     2025the rigid body as the data will not support independent atom position
     2026refinement.</p>
     2027
     2028<h2>Step 8. Initial Rietveld refinement</h2>
    17532029
    17542030<p class=MsoNormal>After a few simple steps the 3-aminoquinoline structure will
    1755 be ready for the first <span class=SpellE>Rietveld</span> refinement: 1) On the
    1756 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1757 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    1758 tab uncheck the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1759 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1760 minor-latin'>Do Pawley refinement?</span></b> box, 2) check the <b
    1761 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1762 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
    1763 scale factor</span></b> box in <b style='mso-bidi-font-weight:normal'><span
    1764 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1765 mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and 3) zero both
    1766 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1767 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
    1768 &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1769 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>
    1770 and uncheck their refine boxes in <b style='mso-bidi-font-weight:normal'><span
    1771 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1772 mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>. Then do <b
    1773 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1774 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
    1775 from the main GSAS-II data tree window; my <span class=SpellE>R<sub>wp</sub></span>
    1776 was ~9%. Next check the <b style='mso-bidi-font-weight:normal'><span
    1777 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1778 mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
    1779 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1780 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    1781 window and in the <b style='mso-bidi-font-weight:normal'><span
    1782 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1783 mso-hansi-theme-font:minor-latin'>Data</span></b> window, using the <b
    1784 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1785 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>uniaxial</span></b>
    1786 model for <span class=SpellE>mustrain</span>, check both <span class=SpellE><b
    1787 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1788 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cryst</span></b></span><b
    1789 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1790 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. <span
    1791 class=GramE>size</span></span></b> &amp; <span class=SpellE><b
    1792 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1793 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span>
     2031be ready for the first Rietveld refinement: 1) On the <b style='mso-bidi-font-weight:
     2032normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2033minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> tab uncheck
     2034the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2035mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley
     2036refinement?</span></b> box, 2) check the <b style='mso-bidi-font-weight:normal'><span
     2037style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2038mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b> box in <b
     2039style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2040mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
     2041Parameters</span></b> and 3) zero both <b style='mso-bidi-font-weight:normal'><span
     2042style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2043mso-hansi-theme-font:minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:
     2044normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2045minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> and uncheck their
     2046refine boxes in <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2047"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2048minor-latin'>Instrument Parameters</span></b>. Then do <b style='mso-bidi-font-weight:
     2049normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2050minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from
     2051the main GSAS-II data tree window; my R<sub>wp</sub> was ~9%. Next check the <b
     2052style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2053mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
     2054cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span
     2055style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2056mso-hansi-theme-font:minor-latin'>General</span></b> window and in the <b
     2057style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2058mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b>
     2059window, using the <b style='mso-bidi-font-weight:normal'><span
     2060style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2061mso-hansi-theme-font:minor-latin'>uniaxial</span></b> model for mustrain, check
     2062both <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2063mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cryst. size</span></b>
     2064&amp; <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'>mustrain</span></b>
    17942066boxes and do another <b style='mso-bidi-font-weight:normal'><span
    1795 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1796 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I got an <span
    1797 class=SpellE>R<sub>wp</sub></span> ~8.5% for this. We’ve not refined atom
    1798 positions or thermal parameters; to do this we need to describe the structure
    1799 as a rigid body.</p>
    1800 
    1801 <h2><span class=GramE>Step 9.</span> Rigid body model</h2>
     2067style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2068mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I got an R<sub>wp</sub>
     2069~8.5% for this. We’ve not refined atom positions or thermal parameters; to do
     2070this we need to describe the structure as a rigid body.</p>
     2071
     2072<h2>Step 9. Rigid body model</h2>
    18022073
    18032074<p class=MsoNormal>The rigid body itself has already been defined; it was used
    18042075for the MC/SA structure solution. Now we have to place it in the unit cell
    18052076matching the atom positions obtained from the MC/SA runs. First go to the <b
    1806 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2077style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18072078mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw Atoms</span></b>
    18082079tab and change the <b style='mso-bidi-font-weight:normal'><span
    1809 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2080style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18102081mso-hansi-theme-font:minor-latin'>Style</span></b> to <b style='mso-bidi-font-weight:
    1811 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2082normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18122083minor-latin;mso-hansi-theme-font:minor-latin'>balls &amp; sticks</span></b> and
    1813 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2084the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18142085mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Label</span></b>
    1815 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2086to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18162087mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>name</span></b>.
    18172088Double click on the column headings and select the item from the popup control.
    18182089Next go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1819 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2090"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    18202091minor-latin'>RB Models</span></b> tab; it will be empty. Do <b
    1821 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2092style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18222093mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Assign
    18232094atoms to rigid body</span></b>; then select <b style='mso-bidi-font-weight:
    1824 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2095normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18252096minor-latin;mso-hansi-theme-font:minor-latin'>amino</span></b> in the <b
    1826 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2097style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18272098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Select rigid
    18282099body model</span></b> pull down (the only choice). The <b style='mso-bidi-font-weight:
    1829 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2100normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18302101minor-latin;mso-hansi-theme-font:minor-latin'>RB Models</span></b> window will
    18312102show</p>
     
    18342105 id="Picture_x0020_27" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:337.5pt;
    18352106 height:218.25pt;visibility:visible;mso-wrap-style:square'>
    1836  <v:imagedata src="MCSA%20in%20GSAS_files/image068.png" o:title=""/>
     2107 <v:imagedata src="MCSA%20in%20GSAS_files/image047.png" o:title=""/>
    18372108</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=291
    1838 src="MCSA%20in%20GSAS_files/image069.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2109src="MCSA%20in%20GSAS_files/image048.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
    18392110
    18402111<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    18422113<p class=MsoNormal>You will orient the rigid body against the atoms by matching
    18432114up the 3 reference atoms in the rigid body (C1, C2 &amp; C5) to the
    1844 corresponding atoms in the structure (C(2), C(3) &amp; C(6)). Do <span
    1845 class=GramE>these in order</span>; the drawing will show the shift of molecular
    1846 origin and then its reorientation as the three atoms are selected. Press <span
    1847 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1848 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1849 minor-latin'>Ready</span></b></span> when done; the structure will be drawn
    1850 with yellow bonds indicating that it is now a rigid body and not independent
    1851 atoms. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1852 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1853 minor-latin'>RB Models</span></b> window shows the new rigid body</p>
     2115corresponding atoms in the structure (C(2), C(3) &amp; C(6)). Do these in
     2116order; the drawing will show the shift of molecular origin and then its
     2117reorientation as the three atoms are selected. Press <b style='mso-bidi-font-weight:
     2118normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2119minor-latin;mso-hansi-theme-font:minor-latin'>Ready</span></b> when done; the
     2120structure will be drawn with yellow bonds indicating that it is now a rigid
     2121body and not independent atoms. The <b style='mso-bidi-font-weight:normal'><span
     2122style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2123mso-hansi-theme-font:minor-latin'>RB Models</span></b> window shows the new
     2124rigid body</p>
    18542125
    18552126<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    18562127 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:474.75pt;
    18572128 height:210pt;visibility:visible;mso-wrap-style:square'>
    1858  <v:imagedata src="MCSA%20in%20GSAS_files/image070.png" o:title=""/>
     2129 <v:imagedata src="MCSA%20in%20GSAS_files/image049.png" o:title=""/>
    18592130</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=280
    1860 src="MCSA%20in%20GSAS_files/image071.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2131src="MCSA%20in%20GSAS_files/image050.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
    18612132
    18622133<p class=MsoNormal>To refine the rigid body parameters check the <b
    1863 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2134style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18642135mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
    1865 <span class=GramE>box</span>, select <b style='mso-bidi-font-weight:normal'><span
    1866 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1867 mso-hansi-theme-font:minor-latin'>AV</span></b> from the pull down, choose <span
    1868 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1869 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1870 minor-latin'>Uiso</span></b></span> from the thermal parameter model and check
    1871 its <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1872 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
    1873 <span class=GramE>box</span>. Then do <b style='mso-bidi-font-weight:normal'><span
    1874 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1875 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; after a couple
    1876 of refinement runs I got an <span class=SpellE>R<sub>wp</sub></span> ~7.9% and
    1877 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1878 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1879 mso-hansi-theme-font:minor-latin'>RBModels</span></b></span> window shows the
    1880 new parameters</p>
     2136box, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2137"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2138minor-latin'>AV</span></b> from the pull down, choose <b style='mso-bidi-font-weight:
     2139normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2140minor-latin;mso-hansi-theme-font:minor-latin'>Uiso</span></b> from the thermal
     2141parameter model and check its <b style='mso-bidi-font-weight:normal'><span
     2142style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2143mso-hansi-theme-font:minor-latin'>Refine?</span></b> box. Then do <b
     2144style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2145mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>;
     2146after a couple of refinement runs I got an R<sub>wp</sub> ~7.9% and the <b
     2147style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2148mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RBModels</span></b>
     2149window shows the new parameters</p>
    18812150
    18822151<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    18832152 id="Picture_x0020_32" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:474.75pt;
    18842153 height:225.75pt;visibility:visible;mso-wrap-style:square'>
    1885  <v:imagedata src="MCSA%20in%20GSAS_files/image073.png" o:title=""/>
     2154 <v:imagedata src="MCSA%20in%20GSAS_files/image051.png" o:title=""/>
    18862155</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=301
    1887 src="MCSA%20in%20GSAS_files/image075.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
    1888 
    1889 <p class=MsoNormal><span class=GramE>and</span> the profile shows the fit</p>
     2156src="MCSA%20in%20GSAS_files/image052.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
     2157
     2158<p class=MsoNormal>and the profile shows the fit</p>
    18902159
    18912160<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    18922161 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
    18932162 height:450pt;visibility:visible;mso-wrap-style:square'>
    1894  <v:imagedata src="MCSA%20in%20GSAS_files/image074.png" o:title=""/>
     2163 <v:imagedata src="MCSA%20in%20GSAS_files/image053.png" o:title=""/>
    18952164</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1896 src="MCSA%20in%20GSAS_files/image081.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2165src="MCSA%20in%20GSAS_files/image054.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
    18972166
    18982167<p class=MsoNormal>This completes the structure analysis for 3-aminoquinoline.
    18992168Next is a more complex case involving some internal degrees of freedom in the
    1900 molecule of a-d-<span class=GramE>lactose.</span></p>
     2169molecule of a-d-lactose.</p>
    19012170
    19022171</div>
  • Tutorials/MCsimanneal/MCSA in GSAS_files/filelist.xml

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  • Tutorials/MCsimanneal/MCSA in GSAS_files/props061.xml

    r1705 r1718  
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