Changeset 1718 for Tutorials/CFjadarite


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

updating images in tutorials

Location:
Tutorials/CFjadarite
Files:
11 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>
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    3232  <o:Company>Argonne National Laboratory</o:Company>
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     119   UnhideWhenUsed="true" Name="toc 4"/>
     120  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     121   UnhideWhenUsed="true" Name="toc 5"/>
     122  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     123   UnhideWhenUsed="true" Name="toc 6"/>
     124  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     125   UnhideWhenUsed="true" Name="toc 7"/>
     126  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     127   UnhideWhenUsed="true" Name="toc 8"/>
     128  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     129   UnhideWhenUsed="true" Name="toc 9"/>
     130  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     131   Name="Normal Indent"/>
     132  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     133   Name="footnote text"/>
     134  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     135   Name="annotation text"/>
     136  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     137   Name="header"/>
     138  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     139   Name="footer"/>
     140  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     141   Name="index heading"/>
     142  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
     143   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
     144  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     145   Name="table of figures"/>
     146  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     147   Name="envelope address"/>
     148  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     149   Name="envelope return"/>
     150  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     151   Name="footnote reference"/>
     152  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     153   Name="annotation reference"/>
     154  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     155   Name="line number"/>
     156  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     157   Name="page number"/>
     158  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     159   Name="endnote reference"/>
     160  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     161   Name="endnote text"/>
     162  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     163   Name="table of authorities"/>
     164  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     165   Name="macro"/>
     166  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     167   Name="toa heading"/>
     168  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     169   Name="List"/>
     170  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     171   Name="List Bullet"/>
     172  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     173   Name="List Number"/>
     174  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     175   Name="List 2"/>
     176  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     177   Name="List 3"/>
     178  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     179   Name="List 4"/>
     180  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     181   Name="List 5"/>
     182  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     183   Name="List Bullet 2"/>
     184  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     185   Name="List Bullet 3"/>
     186  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     187   Name="List Bullet 4"/>
     188  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     189   Name="List Bullet 5"/>
     190  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     191   Name="List Number 2"/>
     192  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     193   Name="List Number 3"/>
     194  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     195   Name="List Number 4"/>
     196  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     197   Name="List Number 5"/>
     198  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
     199  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     200   Name="Closing"/>
     201  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     202   Name="Signature"/>
     203  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
     204   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
     205  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     206   Name="Body Text"/>
     207  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     208   Name="Body Text Indent"/>
     209  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     210   Name="List Continue"/>
     211  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     212   Name="List Continue 2"/>
     213  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     214   Name="List Continue 3"/>
     215  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     216   Name="List Continue 4"/>
     217  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     218   Name="List Continue 5"/>
     219  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     220   Name="Message Header"/>
     221  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
     222  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     223   Name="Salutation"/>
     224  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     225   Name="Date"/>
     226  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     227   Name="Body Text First Indent"/>
     228  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     229   Name="Body Text First Indent 2"/>
     230  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     231   Name="Note Heading"/>
     232  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     233   Name="Body Text 2"/>
     234  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     235   Name="Body Text 3"/>
     236  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     237   Name="Body Text Indent 2"/>
     238  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     239   Name="Body Text Indent 3"/>
     240  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     241   Name="Block Text"/>
     242  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     243   Name="Hyperlink"/>
     244  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     245   Name="FollowedHyperlink"/>
     246  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
     247  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
     248  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     249   Name="Document Map"/>
     250  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     251   Name="Plain Text"/>
     252  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     253   Name="E-mail Signature"/>
     254  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     255   Name="HTML Top of Form"/>
     256  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     257   Name="HTML Bottom of Form"/>
     258  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     259   Name="Normal (Web)"/>
     260  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     261   Name="HTML Acronym"/>
     262  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     263   Name="HTML Address"/>
     264  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     265   Name="HTML Cite"/>
     266  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     267   Name="HTML Code"/>
     268  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     269   Name="HTML Definition"/>
     270  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     271   Name="HTML Keyboard"/>
     272  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     273   Name="HTML Preformatted"/>
     274  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     275   Name="HTML Sample"/>
     276  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     277   Name="HTML Typewriter"/>
     278  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     279   Name="HTML Variable"/>
     280  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     281   Name="Normal Table"/>
     282  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     283   Name="annotation subject"/>
     284  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     285   Name="No List"/>
     286  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     287   Name="Outline List 1"/>
     288  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     289   Name="Outline List 2"/>
     290  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     291   Name="Outline List 3"/>
     292  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     293   Name="Table Simple 1"/>
     294  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     295   Name="Table Simple 2"/>
     296  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     297   Name="Table Simple 3"/>
     298  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     299   Name="Table Classic 1"/>
     300  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     301   Name="Table Classic 2"/>
     302  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     303   Name="Table Classic 3"/>
     304  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     305   Name="Table Classic 4"/>
     306  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     307   Name="Table Colorful 1"/>
     308  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     309   Name="Table Colorful 2"/>
     310  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     311   Name="Table Colorful 3"/>
     312  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     313   Name="Table Columns 1"/>
     314  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     315   Name="Table Columns 2"/>
     316  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     317   Name="Table Columns 3"/>
     318  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     319   Name="Table Columns 4"/>
     320  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     321   Name="Table Columns 5"/>
     322  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     323   Name="Table Grid 1"/>
     324  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     325   Name="Table Grid 2"/>
     326  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     327   Name="Table Grid 3"/>
     328  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     329   Name="Table Grid 4"/>
     330  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     331   Name="Table Grid 5"/>
     332  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     333   Name="Table Grid 6"/>
     334  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     335   Name="Table Grid 7"/>
     336  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     337   Name="Table Grid 8"/>
     338  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     339   Name="Table List 1"/>
     340  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     341   Name="Table List 2"/>
     342  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     343   Name="Table List 3"/>
     344  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     345   Name="Table List 4"/>
     346  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     347   Name="Table List 5"/>
     348  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     349   Name="Table List 6"/>
     350  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     351   Name="Table List 7"/>
     352  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     353   Name="Table List 8"/>
     354  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     355   Name="Table 3D effects 1"/>
     356  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     357   Name="Table 3D effects 2"/>
     358  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     359   Name="Table 3D effects 3"/>
     360  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     361   Name="Table Contemporary"/>
     362  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     363   Name="Table Elegant"/>
     364  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     365   Name="Table Professional"/>
     366  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     367   Name="Table Subtle 1"/>
     368  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     369   Name="Table Subtle 2"/>
     370  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     371   Name="Table Web 1"/>
     372  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     373   Name="Table Web 2"/>
     374  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     375   Name="Table Web 3"/>
     376  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     377   Name="Balloon Text"/>
     378  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
     379  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     380   Name="Table Theme"/>
     381  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
     382  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
     383  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
     384  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
     385  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
     386  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
     387  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
     388  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
     389  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
     390  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
     391  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
     392  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
     393  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
     394  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
     395  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
     396  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
     397  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
     398  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
     399  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
     400  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
     401  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
     402  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
     403  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
     404  <w:LsdException Locked="false" Priority="34" QFormat="true"
     405   Name="List Paragraph"/>
     406  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
     407  <w:LsdException Locked="false" Priority="30" QFormat="true"
     408   Name="Intense Quote"/>
     409  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
     410  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
     411  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
     412  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
     413  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
     414  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
     415  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
     416  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
     417  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
     418  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
     419  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
     420  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
     421  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
     422  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
     423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
     424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
     425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
     426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
     427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
     428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
     429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
     430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
     431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
     432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
     433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
     434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
     435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
     436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
     437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
     438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
     439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
     440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
     441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
     442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
     443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
     444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
     445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
     446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
     447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
     448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
     449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
     450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
     451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
     452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
     453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
     454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
     455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
     456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
     457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
     458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
     459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
     460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
     461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
     462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
     463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
     464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
     465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
     466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
     467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
     468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
     469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
     470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
     471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
     472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
     473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
     474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
     475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
     476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
     477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
     478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
     479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
     480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
     481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
     482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
     483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
     484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
     485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
     486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
     487  <w:LsdException Locked="false" Priority="19" QFormat="true"
     488   Name="Subtle Emphasis"/>
     489  <w:LsdException Locked="false" Priority="21" QFormat="true"
     490   Name="Intense Emphasis"/>
     491  <w:LsdException Locked="false" Priority="31" QFormat="true"
     492   Name="Subtle Reference"/>
     493  <w:LsdException Locked="false" Priority="32" QFormat="true"
     494   Name="Intense Reference"/>
     495  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
     496  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
     497   UnhideWhenUsed="true" Name="Bibliography"/>
     498  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     499   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
     500  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
     501  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
     502  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
     503  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
     504  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
     505  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
     506  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
     507  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
     508  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
     509  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
     510  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
     511  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
     512  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
     513  <w:LsdException Locked="false" Priority="46"
     514   Name="Grid Table 1 Light Accent 1"/>
     515  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
     516  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
     517  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
     518  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
     519  <w:LsdException Locked="false" Priority="51"
     520   Name="Grid Table 6 Colorful Accent 1"/>
     521  <w:LsdException Locked="false" Priority="52"
     522   Name="Grid Table 7 Colorful Accent 1"/>
     523  <w:LsdException Locked="false" Priority="46"
     524   Name="Grid Table 1 Light Accent 2"/>
     525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
     526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
     527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
     528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
     529  <w:LsdException Locked="false" Priority="51"
     530   Name="Grid Table 6 Colorful Accent 2"/>
     531  <w:LsdException Locked="false" Priority="52"
     532   Name="Grid Table 7 Colorful Accent 2"/>
     533  <w:LsdException Locked="false" Priority="46"
     534   Name="Grid Table 1 Light Accent 3"/>
     535  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
     536  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
     537  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
     538  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
     539  <w:LsdException Locked="false" Priority="51"
     540   Name="Grid Table 6 Colorful Accent 3"/>
     541  <w:LsdException Locked="false" Priority="52"
     542   Name="Grid Table 7 Colorful Accent 3"/>
     543  <w:LsdException Locked="false" Priority="46"
     544   Name="Grid Table 1 Light Accent 4"/>
     545  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
     546  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
     547  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
     548  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
     549  <w:LsdException Locked="false" Priority="51"
     550   Name="Grid Table 6 Colorful Accent 4"/>
     551  <w:LsdException Locked="false" Priority="52"
     552   Name="Grid Table 7 Colorful Accent 4"/>
     553  <w:LsdException Locked="false" Priority="46"
     554   Name="Grid Table 1 Light Accent 5"/>
     555  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
     556  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
     557  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
     558  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
     559  <w:LsdException Locked="false" Priority="51"
     560   Name="Grid Table 6 Colorful Accent 5"/>
     561  <w:LsdException Locked="false" Priority="52"
     562   Name="Grid Table 7 Colorful Accent 5"/>
     563  <w:LsdException Locked="false" Priority="46"
     564   Name="Grid Table 1 Light Accent 6"/>
     565  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
     566  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
     567  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
     568  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
     569  <w:LsdException Locked="false" Priority="51"
     570   Name="Grid Table 6 Colorful Accent 6"/>
     571  <w:LsdException Locked="false" Priority="52"
     572   Name="Grid Table 7 Colorful Accent 6"/>
     573  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
     574  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
     575  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
     576  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
     577  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
     578  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
     579  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
     580  <w:LsdException Locked="false" Priority="46"
     581   Name="List Table 1 Light Accent 1"/>
     582  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
     583  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
     584  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
     585  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
     586  <w:LsdException Locked="false" Priority="51"
     587   Name="List Table 6 Colorful Accent 1"/>
     588  <w:LsdException Locked="false" Priority="52"
     589   Name="List Table 7 Colorful Accent 1"/>
     590  <w:LsdException Locked="false" Priority="46"
     591   Name="List Table 1 Light Accent 2"/>
     592  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
     593  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
     594  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
     595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
     596  <w:LsdException Locked="false" Priority="51"
     597   Name="List Table 6 Colorful Accent 2"/>
     598  <w:LsdException Locked="false" Priority="52"
     599   Name="List Table 7 Colorful Accent 2"/>
     600  <w:LsdException Locked="false" Priority="46"
     601   Name="List Table 1 Light Accent 3"/>
     602  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
     603  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
     604  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
     605  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
     606  <w:LsdException Locked="false" Priority="51"
     607   Name="List Table 6 Colorful Accent 3"/>
     608  <w:LsdException Locked="false" Priority="52"
     609   Name="List Table 7 Colorful Accent 3"/>
     610  <w:LsdException Locked="false" Priority="46"
     611   Name="List Table 1 Light Accent 4"/>
     612  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
     613  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
     614  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
     615  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
     616  <w:LsdException Locked="false" Priority="51"
     617   Name="List Table 6 Colorful Accent 4"/>
     618  <w:LsdException Locked="false" Priority="52"
     619   Name="List Table 7 Colorful Accent 4"/>
     620  <w:LsdException Locked="false" Priority="46"
     621   Name="List Table 1 Light Accent 5"/>
     622  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
     623  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
     624  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
     625  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
     626  <w:LsdException Locked="false" Priority="51"
     627   Name="List Table 6 Colorful Accent 5"/>
     628  <w:LsdException Locked="false" Priority="52"
     629   Name="List Table 7 Colorful Accent 5"/>
     630  <w:LsdException Locked="false" Priority="46"
     631   Name="List Table 1 Light Accent 6"/>
     632  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
     633  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
     634  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
     635  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
     636  <w:LsdException Locked="false" Priority="51"
     637   Name="List Table 6 Colorful Accent 6"/>
     638  <w:LsdException Locked="false" Priority="52"
     639   Name="List Table 7 Colorful Accent 6"/>
    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
  • Tutorials/CFjadarite/Charge Flipping in GSAS_files/filelist.xml

    r1705 r1718  
    66 <o:File HRef="colorschememapping.xml"/>
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  • Tutorials/CFjadarite/Charge Flipping in GSAS_files/props053.xml

    r1705 r1718  
    11<?xml version="1.0" encoding="UTF-8" standalone="no"?>
    2 <ds:datastoreItem ds:itemID="{0475B739-DA17-4AD7-AD9B-48CE2665A42B}" xmlns:ds="http://schemas.openxmlformats.org/officeDocument/2006/customXml"><ds:schemaRefs><ds:schemaRef ds:uri="http://schemas.openxmlformats.org/officeDocument/2006/bibliography"/></ds:schemaRefs></ds:datastoreItem>
     2<ds:datastoreItem ds:itemID="{D80A0F8E-82F5-44C3-AD34-3C1183E48169}" xmlns:ds="http://schemas.openxmlformats.org/officeDocument/2006/customXml"><ds:schemaRefs><ds:schemaRef ds:uri="http://schemas.openxmlformats.org/officeDocument/2006/bibliography"/></ds:schemaRefs></ds:datastoreItem>
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