Changeset 868


Ignore:
Timestamp:
Mar 20, 2013 4:44:57 PM (9 years ago)
Author:
vondreele
Message:

finish sucrose charge flip tutorial

Location:
trunk
Files:
4 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstruct.py

    r866 r868  
    36453645    pDict,pVals,pWt = penaltyFxn(HistoPhases,parmdict,varylist)
    36463646    if np.any(pVals):
    3647         print 'Penalty function: %.3f on %d terms'%(np.sum(pWt*pVals**2),len(pVals))
     3647        pSum = np.sum(pWt*pVals**2)
     3648        print 'Penalty function: %.3f on %d terms'%(pSum,len(pVals))
    36483649        Nobs += len(pVals)
     3650        SumwYo += pSum
    36493651        M = np.concatenate((M,pWt*pVals))
    36503652    return M
  • trunk/help/Charge Flipping - sucrose.htm

    r864 r868  
    2424  <o:Author>Von Dreele</o:Author>
    2525  <o:LastAuthor>Von Dreele</o:LastAuthor>
    26   <o:Revision>5</o:Revision>
    27   <o:TotalTime>544</o:TotalTime>
     26  <o:Revision>12</o:Revision>
     27  <o:TotalTime>1341</o:TotalTime>
    2828  <o:Created>2013-03-15T18:32:00Z</o:Created>
    29   <o:LastSaved>2013-03-18T22:03:00Z</o:LastSaved>
     29  <o:LastSaved>2013-03-20T21:43:00Z</o:LastSaved>
    3030  <o:Pages>2</o:Pages>
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     32  <o:Characters>19358</o:Characters>
    3333  <o:Company>Argonne National Laboratory</o:Company>
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    898896ol
     
    922920</style>
    923921<![endif]--><!--[if gte mso 9]><xml>
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    940938<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
    941939of sucrose from powder diffraction data via charge flipping. This structure was
    942 originally solved from single crystal data in the space group P2<sub>1</sub>. </p>
     940originally solved from single crystal data in the space group P2<sub>1</sub>.
     941It is a difficult exercise to complete as the charge flipping does not always
     942yield a solution and to even have a chance the Pawley refinement must be done
     943with particular care. We have given a route that sometimes works.</p>
    943944
    944945<p class=MsoNormal>If you have not done so already, <a
    945946href="Starting%20GSAS.htm">start GSAS-II</a> and open the GSAS-II project file
    946 (I called it <span class=SpellE>sucrose.gpx</span>) you saved from the third
    947 part of the <a href="Fit%20Peaks.htm#sucrose_peak_fit">peak fitting-indexing
    948 exercise</a>. If you didn’t do that exercise, do it now.</p>
     947(I called it <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     948style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     949mso-hansi-theme-font:minor-latin'>sucrose.gpx</span></b></span>) you saved from
     950the third part of the <a href="Fit%20Peaks.htm#sucrose_peak_fit">peak
     951fitting-indexing exercise</a>. If you didn’t do that exercise, do it now.</p>
    949952
    950953<h2><span class=GramE>Step 1.</span> Setup for Pawley refinement</h2>
     
    955958(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
    956959
    957 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
     960<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l6 level1 lfo2'><![if !supportLists]><span
    958961style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    959962style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    974977exact d-spacing (1.0125Å) using the mouse cursor on the plot.</p>
    975978
    976 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
     979<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l6 level1 lfo2'><![if !supportLists]><span
    977980style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    978981style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    988991mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
    989992mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
    990 symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that will
     993symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that might
    991994not extrapolate well over the wider range to be used in the Pawley refinement.
    992995We will refine them again later.</p>
    993996
    994 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
     997<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l6 level1 lfo2'><![if !supportLists]><span
    995998style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    996999style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    9991002Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
    10001003normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1001 minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
    1002 
    1003 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
     1004minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.
     1005While you are here set <b style='mso-bidi-font-weight:normal'><span
     1006style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1007mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to <b
     1008style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1009mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1000</span></b>.</p>
     1010
     1011<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l6 level1 lfo2'><![if !supportLists]><span
    10041012style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    10051013style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
     
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    10621070
    10631071<p class=MsoNormal>Select either choice; the desired data set will be added to
     
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    10721080 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image003.png" o:title=""/>
    10731081</v:shape><![endif]--><![if !vml]><img border=0 width=640 height=524
    1074 src="Charge%20Flipping%20-%20sucrose_files/image003.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1082src="Charge%20Flipping%20-%20sucrose_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    10751083
    10761084<p class=MsoNormal>I’ve stretched the window slightly to see the entire
     
    11001108
    11011109<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1102  id="Picture_x0020_28" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:375pt;
     1110 id="Picture_x0020_4" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:375pt;
    11031111 height:225pt;visibility:visible;mso-wrap-style:square'>
    11041112 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image004.png" o:title=""/>
    11051113</v:shape><![endif]--><![if !vml]><img border=0 width=500 height=300
    1106 src="Charge%20Flipping%20-%20sucrose_files/image004.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     1114src="Charge%20Flipping%20-%20sucrose_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
    11071115
    11081116<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
     
    11151123minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
    11161124the main GSAS-II data tree window. Before it begins a backup of the project
    1117 file is made; the name will be sucrose.bck0.gpx. It can be used to recover from
    1118 a bad refinement. A progress dialog box will appear showing the residual as the
    1119 refinement proceeds. Repeat <b style='mso-bidi-font-weight:normal'><span
    1120 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1121 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> to make sure it
    1122 has essentially minimized. My refinement completed with <span class=SpellE>Rwp</span>
    1123 ~26.9%; a dialog box appears asking if you wish to load the result. Press <b
    1124 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1125 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    1126 To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted
    1127 the width and height).</p>
    1128 
    1129 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1130  id="Picture_x0020_30" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
    1131  height:450pt;visibility:visible;mso-wrap-style:square'>
     1125file is made; the name will be <b style='mso-bidi-font-weight:normal'><span
     1126style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1127mso-hansi-theme-font:minor-latin'>sucrose.bck0.gpx</span></b>. It can be used
     1128to recover from a bad refinement. A progress dialog box will appear showing the
     1129residual as the refinement proceeds. Notice that there was a singular matrix
     1130warning on the console window and the last reflection (781) was removed from
     1131the refinement because it was off the end of the used part of the pattern. This
     1132is the GSAS-II singular matrix recovery mechanism; you can go to the <b
     1133style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1134mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley
     1135reflections</span></b> tab and uncheck the last reflection. Then repeat <b
     1136style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1137mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
     1138to make sure it has essentially minimized. My refinement completed with <span
     1139class=SpellE>Rwp</span> ~26.3%; a dialog box appears asking if you wish to load
     1140the result. Press <b style='mso-bidi-font-weight:normal'><span
     1141style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1142mso-hansi-theme-font:minor-latin'>OK</span></b>. To see the plot select the
     1143PWDR line in the GSAS-II data tree (I’ve adjusted the width and height).</p>
     1144
     1145<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1146 id="Picture_x0020_5" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:503.25pt;
     1147 height:431.25pt;visibility:visible;mso-wrap-style:square'>
    11321148 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image005.png" o:title=""/>
    1133 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1134 src="Charge%20Flipping%20-%20sucrose_files/image005.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     1149</v:shape><![endif]--><![if !vml]><img border=0 width=671 height=575
     1150src="Charge%20Flipping%20-%20sucrose_files/image005.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
    11351151
    11361152<p class=MsoNormal>It is evident from examining the plot that some improvement
     
    11641180minor-latin;mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> <b
    11651181style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1166 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1000.0</span></b>.
    1167 Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1168 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine
    1169 </span></b>until converged; I obtained an improved residual of 9.8% with a much
    1170 better fit at the high angle part of the pattern but still not fit well for the
    1171 lower part.</p>
    1172 
    1173 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1174  id="Picture_x0020_34" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
    1175  height:450pt;visibility:visible;mso-wrap-style:square'>
     1182mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1000</span></b>
     1183if you didn’t do this earlier. Repeat <b style='mso-bidi-font-weight:normal'><span
     1184style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1185mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>until converged;
     1186I obtained an improved residual of ~9.05% with a much better fit at the high
     1187angle part of the pattern but still not fit well for the lower part.</p>
     1188
     1189<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1190 id="Picture_x0020_26" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:504.75pt;
     1191 height:432.75pt;visibility:visible;mso-wrap-style:square'>
    11761192 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image006.png" o:title=""/>
    1177 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1178 src="Charge%20Flipping%20-%20sucrose_files/image006.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     1193</v:shape><![endif]--><![if !vml]><img border=0 width=673 height=577
     1194src="Charge%20Flipping%20-%20sucrose_files/image006.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    11791195
    11801196<p class=MsoNormal>What you see is that the background has a substantial
     
    11871203parameters</span></b>; the problem is that the default <span class=SpellE>mustrain</span>
    11881204value (1000.0) is much too high for this material and we’d like the fit to be
    1189 better before trying charge flipping. To proceed do <b style='mso-bidi-font-weight:
    1190 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1191 minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset profile</span></b>
    1192 again and uncheck all refine boxes then move to <b style='mso-bidi-font-weight:
    1193 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1194 minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> and
    1195 select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1205better before trying charge flipping. First select <span class=GramE><b
     1206style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1207mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b>,</span>
     1208set <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1209mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peaks in
     1210background: No. peaks</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1211style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1212mso-hansi-theme-font:minor-latin'>1</span></b> from the pull down box; the
     1213window changes to </p>
     1214
     1215<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1216 id="Picture_x0020_27" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:366pt;
     1217 height:197.25pt;visibility:visible;mso-wrap-style:square'>
     1218 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image007.png" o:title=""/>
     1219</v:shape><![endif]--><![if !vml]><img border=0 width=488 height=263
     1220src="Charge%20Flipping%20-%20sucrose_files/image007.png" v:shapes="Picture_x0020_27"><![endif]></span><span
     1221style='mso-spacerun:yes'> </span></p>
     1222
     1223<p class=MsoNormal>Enter <b style='mso-bidi-font-weight:normal'><span
     1224style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1225mso-hansi-theme-font:minor-latin'>5.0</span></b> for <span class=SpellE><b
     1226style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1227mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>pos</span></b></span>,
     1228<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1229mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>100000</span></b>
     1230for <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1231style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1232mso-hansi-theme-font:minor-latin'>int</span></b></span> and <b
     1233style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1234mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1000</span></b>
     1235for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1236mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig</span></b>
     1237(as appropriate for broad diffuse peaks) and then check all three refine boxes.
     1238Also set <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1239mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
     1240class=SpellE>coeff</span>.</span></b> <span class=SpellE><span class=GramE>pulldown</span></span>
     1241to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1242mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>5</span></b>
     1243for the <span class=SpellE>chebyschev</span> part of the background. The window
     1244should look like</p>
     1245
     1246<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1247 id="Picture_x0020_28" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:402pt;
     1248 height:197.25pt;visibility:visible;mso-wrap-style:square'>
     1249 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image008.png" o:title=""/>
     1250</v:shape><![endif]--><![if !vml]><img border=0 width=536 height=263
     1251src="Charge%20Flipping%20-%20sucrose_files/image008.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     1252
     1253<p class=MsoNormal>Go to the <b style='mso-bidi-font-weight:normal'><span
     1254style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1255mso-hansi-theme-font:minor-latin'>Controls</span></b> item in the GSAS-II data
     1256tree and set the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    11961257"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1197 minor-latin'>Data</span></b> tab and check the <span class=SpellE><b
    1198 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1199 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>microstrain</span></b></span>
    1200 box. Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1201 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1202 minor-latin'>Calculate/Refine</span></b> in the main GSAS-II data tree window;
    1203 I get <span class=SpellE>Rwp</span> ~17% and the <span class=SpellE>mustrain</span>
    1204 dropped to ~60.</p>
    1205 
    1206 <p class=MsoNormal>Now go back to Instrument parameters and check U, V, W and X
    1207 (not Y) and repeat the <b style='mso-bidi-font-weight:normal'><span
    1208 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1209 mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>step (twice); my <span
    1210 class=SpellE>Rwp</span> ~9.8% and the low angle fit is much improved.</p>
    1211 
    1212 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1213  id="Picture_x0020_32" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
    1214  height:450pt;visibility:visible;mso-wrap-style:square'>
    1215  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image007.png" o:title=""/>
    1216 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1217 src="Charge%20Flipping%20-%20sucrose_files/image007.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    1218 
    1219 <p class=MsoNormal>Now there seems to be a residual peak displacement, for this
    1220 try the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1221 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample X displacement</span></b>
    1222 in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1223 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b>.
    1224 Remember to change the <b style='mso-bidi-font-weight:normal'><span
    1225 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1226 mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to <b
    1227 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1228 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1000.0</span></b>.
    1229 Do one more round of <b style='mso-bidi-font-weight:normal'><span
    1230 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1231 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> <span
    1232 class=GramE>improved</span> the <span class=SpellE>Rwp</span> to ~6.83%. The
    1233 fit now looks like</p>
    1234 
    1235 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1236  id="Picture_x0020_33" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
    1237  height:450pt;visibility:visible;mso-wrap-style:square'>
    1238  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image008.png" o:title=""/>
    1239 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1240 src="Charge%20Flipping%20-%20sucrose_files/image008.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
     1258minor-latin'>Max cycles</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1259style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1260mso-hansi-theme-font:minor-latin'>5</span></b>. Now do <b style='mso-bidi-font-weight:
     1261normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1262minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> until
     1263the refinement converges. After a set of refinement cycles go to the Pawley reflections
     1264tab and check the intensities. If there are many negatives amongst the highest
     1265angle reflections do <b style='mso-bidi-font-weight:normal'><span
     1266style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1267mso-hansi-theme-font:minor-latin'>Pawley update</span></b>, this replaces all
     1268the values with those in the extracted from the profile and listed in the <b
     1269style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1270mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
     1271list</span></b> for the PWDR data set. Next in the <b style='mso-bidi-font-weight:
     1272normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1273minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> tab set the <b
     1274style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1275mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley neg.
     1276wt.</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1277style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1278mso-hansi-theme-font:minor-latin'>0.01</span></b>; this will suppress the
     1279negative Pawley intensities. Do <b style='mso-bidi-font-weight:normal'><span
     1280style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1281mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. After
     1282refinement, mine converged to ~5.7% and the plot looked like</p>
     1283
     1284<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1285 id="Picture_x0020_29" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:507pt;
     1286 height:434.25pt;visibility:visible;mso-wrap-style:square'>
     1287 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image009.png" o:title=""/>
     1288</v:shape><![endif]--><![if !vml]><img border=0 width=676 height=579
     1289src="Charge%20Flipping%20-%20sucrose_files/image009.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    12411290
    12421291<p class=MsoNormal>Let’s see if this is good enough for charge flipping.</p>
     
    12551304
    12561305<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1257 mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
     1306mso-list:l2 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
    12581307"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    12591308</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
     
    12691318
    12701319<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1271 mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
     1320mso-list:l2 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
    12721321"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    12731322</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
     
    13001349"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    13011350minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
    1302 ones. Set this to <b style='mso-bidi-font-weight:normal'><span
    1303 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1304 mso-hansi-theme-font:minor-latin'>12.</span></b> When ready select <b
    1305 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1351ones. <span class=GramE>For sucrose, set this to <b style='mso-bidi-font-weight:
     1352normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1353minor-latin;mso-hansi-theme-font:minor-latin'>12.</span></b></span> When ready
     1354select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    13061355mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Charge
    13071356flipping</span></b>; a progress bar dialog will appear that tracks the residual
    1308 found in each charge flipping cycle. It will quickly drop to some level (42-44%)
    1309 and then perhaps drop again into the 20-30% range after a considerable time for
    1310 a successful charge flipping run. You should save the project if you get an
    1311 apparently good solution. Many times it will not drop below ~40%; just try <b
    1312 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1313 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Charge
    1314 flipping</span></b> again. Unless otherwise interrupted, GSAS-II will try 10000
    1315 times for a charge flip solution (for sucrose this takes 5-10min on my laptop).
    1316 Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1357found in each charge flipping cycle. It will quickly drop to some level
     1358(42-44%) and then perhaps drop again into the 20-25% range after a considerable
     1359length of time for a successful charge flipping run. You should save the
     1360project if you get an apparently good solution. Many times it will not drop
     1361below ~40%; just try <b style='mso-bidi-font-weight:normal'><span
     1362style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1363mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b> again. If
     1364several tries fail to yield a solution, go back to the last step of the Pawley
     1365refinement and just repeat it (that is do <b style='mso-bidi-font-weight:normal'><span
     1366style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1367mso-hansi-theme-font:minor-latin'>Pawley update</span></b> and <b
     1368style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1369mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>).
     1370This will generate a different set of intensities for the highly overlapped
     1371part of the powder pattern; perhaps they will give a successful charge flip
     1372solution. Unless otherwise interrupted, GSAS-II will try 10000 times for a
     1373charge flip solution (for sucrose this takes 5-10min on my laptop). Press <b
     1374style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    13171375mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
    13181376to stop the charge flipping; a peak list and a drawing of the solution will
     
    13201378
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    13371497
    13381498<p class=MsoNormal>The result looks very promising! Charge flipping operates
    13391499without regard to symmetry and GSAS-II attempts to locate the map with respect
    1340 to the symmetry elements from the computed reflection phases. Errors in these
     1500to the symmetry elements from the computed reflection phases. NB: charge
     1501flipping also will give a solution without regard to handedness. This solution
     1502may be either the correct one for sucrose or its reverse. Errors in these
    13411503phases can disrupt this process so that the map and peak positions are offset
    13421504from their true positions. To discover this and fix it, rotate the drawing
    1343 around to check that atom positions are related via the inversion center (the
    1344 multicolored cross in the center of the cell. NB: only works if structure has
    1345 an inversion center!). Avoid motions with the right mouse button pressed, this
    1346 moves the cross. To recover, press the ‘<b style='mso-bidi-font-weight:normal'><span
    1347 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1348 mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the cross to the
    1349 cell center. If you find an offset to the map, orient it so the offset is
    1350 horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span
    1351 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1352 mso-hansi-theme-font:minor-latin'>L</span></b>, <b style='mso-bidi-font-weight:
    1353 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1354 minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>, <b
    1355 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1505around to check that atom positions are related via the 2<sub>1</sub> screw
     1506axis (through the multicolored cross in the center of the cell and parallel to
     1507the y-axis – the green cell edge). Avoid motions with the right mouse button
     1508pressed, this moves the cross. To recover, press the ‘<b style='mso-bidi-font-weight:
     1509normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1510minor-latin;mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the
     1511cross to the cell center. I’ve placed the symbol for a 2<sub>1</sub> axis on my
     1512drawing above to show where I think it should be. If you find an offset to the
     1513map, orient it so the offset is horizontal or vertical and then press the <b
     1514style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1515mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>L</span></b>,
     1516<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1517mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>,
     1518<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    13561519mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
    13571520or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    13601523(0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the
    13611524peak positions in the table are updated as the offset is changed. In this case,
    1362 I needed just a single step to correct the map offset. NB: you can use these
    1363 keys to move the result anywhere you wish, e.g. to select a different origin
    1364 for the structure but pay attention to the location of symmetry elements.</p>
     1525I needed just a few steps to correct the map offset. NB: you can use these keys
     1526to move the result anywhere you wish, e.g. to select a different origin for the
     1527structure but pay attention to the location of symmetry elements. After
     1528adjustment, my solution looked like</p>
     1529
     1530<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1531 id="_x0000_i1053" type="#_x0000_t75" style='width:500.25pt;height:424.5pt;
     1532 visibility:visible;mso-wrap-style:square'>
     1533 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image014.png" o:title=""
     1534  croptop="635f" cropbottom="27738f" cropleft="37732f" cropright="12675f"/>
     1535</v:shape><![endif]--><![if !vml]><img border=0 width=667 height=566
     1536src="Charge%20Flipping%20-%20sucrose_files/image015.jpg" v:shapes="_x0000_i1053"><![endif]></span></p>
    13651537
    13661538<h2>Step 4 Obtain solution from charge flip result</h2>
     
    13741546minor-latin'>dzero</span></b></span> column gives the distance of each peak
    13751547from the origin. The menu items under Map peaks give you several tools to aid
    1376 in the peak selection <span class=GramE>process,</span> we will just use a
    1377 couple in this example. I have chosen to proceed by sorting the atoms by <span
    1378 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1379 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1380 minor-latin'>dzero</span></b></span>, selecting all and then finding the unique
    1381 ones. </p>
    1382 
    1383 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1384 mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
     1548in the peak selection process; we will just use a couple in this example. I
     1549have chosen to proceed by sorting the atoms by <b style='mso-bidi-font-weight:
     1550normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1551minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b>, selecting all and
     1552then finding the unique ones. </p>
     1553
     1554<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1555mso-list:l1 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
    13851556"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1386 </span></span></span><![endif]>Do a single click on the <span class=SpellE><b
    1387 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1388 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>
    1389 column heading. This will sort the peaks in increasing distance from the
    1390 origin.</p>
    1391 
    1392 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1393 mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
     1557</span></span></span><![endif]>Do a single click on the <b style='mso-bidi-font-weight:
     1558normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1559minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b> column heading. This
     1560will sort the peaks in increasing z-axis coordinate.</p>
     1561
     1562<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1563mso-list:l1 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
    13941564"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    13951565</span></span></span><![endif]>Do a single click on the upper left (empty) box
     
    13971567
    13981568<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1399 mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
     1569mso-list:l1 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
    14001570"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    14011571</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
    14021572style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    14031573mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
    1404 should select (grey) 13 out of 52 peak positions in the table and all should be
    1405 near the top of the list. They will be colored green in the plot. If more are
    1406 selected then check the map offset – it may need a slight correction.</p>
    1407 
    1408 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1409  id="Picture_x0020_11" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:337.5pt;
    1410  height:379.5pt;visibility:visible;mso-wrap-style:square'>
    1411  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image012.png" o:title=""/>
    1412 </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=506
    1413 src="Charge%20Flipping%20-%20sucrose_files/image012.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1574should select (grey) 23 out of 46 peak positions in the table and all should be
     1575near the top of the list. Given the formula for sucrose is C<sub>12</sub>H<sub>22</sub>O<sub>11</sub>
     1576that would be all the C &amp; O atoms! They will be colored green in the plot.
     1577If more are selected then check the map offset – it may need a slight
     1578correction.</p>
     1579
     1580<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1581 id="_x0000_i1052" type="#_x0000_t75" style='width:337.5pt;height:411.75pt;
     1582 visibility:visible;mso-wrap-style:square'>
     1583 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image016.png" o:title=""/>
     1584</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=549
     1585src="Charge%20Flipping%20-%20sucrose_files/image016.png" v:shapes="_x0000_i1052"><![endif]></span></p>
     1586
     1587<p class=MsoNormal>The drawing shows the selected atoms in green.</p>
     1588
     1589<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1590 id="_x0000_i1051" type="#_x0000_t75" style='width:7in;height:429pt;
     1591 visibility:visible;mso-wrap-style:square'>
     1592 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image017.png" o:title=""
     1593  croptop="610f" cropbottom="27878f" cropleft="37728f" cropright="12806f"/>
     1594</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=572
     1595src="Charge%20Flipping%20-%20sucrose_files/image018.jpg" v:shapes="_x0000_i1051"><![endif]></span></p>
     1596
     1597<p class=MsoNormal>Notice that in my case one atom is in a neighboring
     1598molecule, one can deselect it and then pick the desired equivalent. Hold the <b
     1599style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1600mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Shift</span></b>
     1601key down and use the right mouse button to pick/unpick atoms in the drawing.
     1602NB: the left mouse button will clear all the selections. The other two “lone”
     1603atoms belong to molecules in neighboring unit cells; we’ll deal with them
     1604later.</p>
    14141605
    14151606<p class=MsoNormal>These are now ready to turn into atoms. Do <b
     
    14191610selected positions and the <b style='mso-bidi-font-weight:normal'><span
    14201611style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1421 mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H
    1422 atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
    1423 so 13 atoms should correspond to all but the Li &amp; H atoms.</p>
    1424 
    1425 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1426  id="Picture_x0020_12" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:338.25pt;
    1427  height:291.75pt;visibility:visible;mso-wrap-style:square'>
    1428  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image013.png" o:title=""
    1429   croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/>
    1430 </v:shape><![endif]--><![if !vml]><img border=0 width=451 height=389
    1431 src="Charge%20Flipping%20-%20sucrose_files/image014.jpg" v:shapes="Picture_x0020_12"><![endif]></span></p>
    1432 
    1433 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1434  id="Picture_x0020_13" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    1435  height:292.5pt;visibility:visible;mso-wrap-style:square'>
    1436  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image015.png" o:title=""/>
    1437 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=390
    1438 src="Charge%20Flipping%20-%20sucrose_files/image015.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1612mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 23 new H
     1613atoms. </p>
     1614
     1615<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1616 id="_x0000_i1050" type="#_x0000_t75" style='width:7in;height:433.5pt;
     1617 visibility:visible;mso-wrap-style:square'>
     1618 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image019.png" o:title=""
     1619  croptop="735f" cropbottom="27738f" cropleft="37833f" cropright="12817f"/>
     1620</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=578
     1621src="Charge%20Flipping%20-%20sucrose_files/image020.jpg" v:shapes="_x0000_i1050"><![endif]></span></p>
     1622
     1623<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1624 id="Picture_x0020_44" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:525pt;
     1625 height:414.75pt;visibility:visible;mso-wrap-style:square'>
     1626 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image021.png" o:title=""/>
     1627</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=553
     1628src="Charge%20Flipping%20-%20sucrose_files/image021.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
    14391629
    14401630<p class=MsoNormal>The atom names indicate the peak magnitude to aid
     
    14501640position in the table with the <b style='mso-bidi-font-weight:normal'><span
    14511641style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1452 mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. My list is now
    1453 </p>
    1454 
    1455 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1456  id="Picture_x0020_15" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    1457  height:295.5pt;visibility:visible;mso-wrap-style:square'>
    1458  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image016.png" o:title=""/>
    1459 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=394
    1460 src="Charge%20Flipping%20-%20sucrose_files/image016.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
    1461 
    1462 <p class=MsoNormal>To <span class=GramE>proceed</span> one could select an atom
    1463 and see its bonding pattern with its neighbors to identify it. Then pick its
    1464 neighbors and identify them continuing on until all atoms are identified. In my
    1465 case this would be:</p>
    1466 
    1467 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1468 mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
    1469 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1470 </span></span></span><![endif]>Pick M50; it is bonded to 4 neighbors (one is in
    1471 next cell) as a tetrahedron. Probably Si. Change its Type. The plot will change
    1472 the green (as selected) ball to a gold colored one (the color assigned to Si).
    1473 You may have to rock the structure slightly to make the change happen.</p>
    1474 
    1475 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1476 mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
    1477 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1478 </span></span></span><![endif]>Pick its neighbors and change them to O atoms. A
    1479 shift left mouse button on each will select them. The atoms will change from
    1480 green to red.</p>
    1481 
    1482 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1483 mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
    1484 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1485 </span></span></span><![endif]>Pick an O-atom neighbor; it will be a B-atom.</p>
    1486 
    1487 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1488 mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
    1489 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1490 </span></span></span><![endif]>And so on until each atom is identified. NB: the
    1491 Na atom will be relatively isolated.</p>
    1492 
    1493 <p class=MsoNormal>When I finished my structure looked like</p>
    1494 
    1495 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1496  id="Picture_x0020_14" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:526.5pt;
    1497  height:6in;visibility:visible;mso-wrap-style:square'>
    1498  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image017.png" o:title=""
    1499   croptop="2450f" cropbottom="26950f" cropleft="39199f" cropright="11167f"/>
    1500 </v:shape><![endif]--><![if !vml]><img border=0 width=702 height=576
    1501 src="Charge%20Flipping%20-%20sucrose_files/image018.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
     1642mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. After sorting
     1643by magnitude, my list is now </p>
     1644
     1645<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1646 id="_x0000_i1048" type="#_x0000_t75" style='width:525pt;height:417pt;
     1647 visibility:visible;mso-wrap-style:square'>
     1648 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image022.png" o:title=""/>
     1649</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=556
     1650src="Charge%20Flipping%20-%20sucrose_files/image022.png" v:shapes="_x0000_i1048"><![endif]></span></p>
     1651
     1652<p class=MsoNormal>Notice that in this case the atom list is neatly sorted out
     1653into two groups with a clear gap between M79 and M64. The higher ones are
     1654likely to be the 11 O-atoms and the rest are the 12 C-atoms. There may be a bit
     1655of ambiguity in the middle, but just assign the top 11 as O and the rest as C
     1656and see what happens. You can do this by selecting a block of atoms, go to <b
     1657style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1658mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Modify
     1659atom parameters</span></b> and select <b style='mso-bidi-font-weight:normal'><span
     1660style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1661mso-hansi-theme-font:minor-latin'>Type</span></b> from the dialog box; a
     1662periodic table will appear. Select the desired element and they will be changed
     1663in the list and drawing.</p>
     1664
     1665<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1666 id="_x0000_i1047" type="#_x0000_t75" style='width:7in;height:405.75pt;
     1667 visibility:visible;mso-wrap-style:square'>
     1668 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image023.png" o:title=""
     1669  croptop="4281f" cropbottom="26429f" cropleft="44874f" cropright="5786f"/>
     1670</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=541
     1671src="Charge%20Flipping%20-%20sucrose_files/image024.jpg" v:shapes="_x0000_i1047"><![endif]></span></p>
    15021672
    15031673<p class=MsoNormal>The original charge flipping solution is still visible and
    1504 the atoms are now identified.</p>
    1505 
    1506 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1507  id="Picture_x0020_18" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
    1508  height:290.25pt;visibility:visible;mso-wrap-style:square'>
    1509  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image019.png" o:title=""/>
    1510 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=387
    1511 src="Charge%20Flipping%20-%20sucrose_files/image019.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1674the atoms are now identified, I’ve changed the drawing to show balls and sticks
     1675and labeled the atoms with their names, this is done in the <b
     1676style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1677mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw atoms</span></b>
     1678tab. Pick the appropriate column and make the selection from the dialog
     1679box.<span style='mso-spacerun:yes'>  </span></p>
     1680
     1681<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1682 id="_x0000_i1046" type="#_x0000_t75" style='width:450pt;height:415.5pt;
     1683 visibility:visible;mso-wrap-style:square'>
     1684 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image025.png" o:title=""/>
     1685</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=554
     1686src="Charge%20Flipping%20-%20sucrose_files/image025.png" v:shapes="_x0000_i1046"><![endif]></span></p>
    15121687
    15131688<p class=MsoNormal>Interestingly the atoms identified exactly matched with the
    1514 magnitudes of the charge flip map peaks with Si &amp; Na at the top and B at
    1515 the bottom.</p>
     1689magnitudes of the charge flip map peaks with O at the top and C at the bottom.</p>
    15161690
    15171691<p class=MsoNormal>Now one can safely remove the map peaks (do <b
     
    15281702style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    15291703mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    1530 tab). After dressing up the drawing by making the Na atom van der Waals spheres
    1531 and the rest as balls and sticks I have a nice drawing of the structure
    1532 (without the Li and H atoms though).</p>
    1533 
    1534 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1535  id="_x0000_i1033" type="#_x0000_t75" style='width:525.75pt;height:398.25pt;
    1536  visibility:visible;mso-wrap-style:square'>
    1537  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image020.png" o:title=""
    1538   croptop="2054f" cropbottom="23166f" cropleft="37518f" cropright="9679f"/>
    1539 </v:shape><![endif]--><![if !vml]><img border=0 width=701 height=531
    1540 src="Charge%20Flipping%20-%20sucrose_files/image021.jpg" v:shapes="_x0000_i1033"><![endif]></span></p>
    1541 
    1542 <p class=MsoNormal>Save the project file; the next step is to complete the
    1543 structure by finding the Li and H atoms and then doing the Rietveld refinement
    1544 on the completed structure.</p>
     1704tab). The atom positions I obtained have two atoms (O3 &amp; O4) not connected
     1705to the sucrose molecule because they belong to neighboring molecules. We need
     1706to discover the equivalent ones that belong to this molecule. Follow the steps:</p>
     1707
     1708<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1709mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1710"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1711</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
     1712style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1713mso-hansi-theme-font:minor-latin'>Draw Atoms</span></b> tab and select them
     1714(hold the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1715mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Ctrl</span></b>
     1716key down and select the appropriate rows). </p>
     1717
     1718<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1719mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1720"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1721</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
     1722style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1723mso-hansi-theme-font:minor-latin'>Edit/Fill unit cell</span></b>; new atoms
     1724will appear at end of list and in the drawing. </p>
     1725
     1726<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1727mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1728"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1729</span></span></span><![endif]>Select all the atoms in the <b style='mso-bidi-font-weight:
     1730normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1731minor-latin;mso-hansi-theme-font:minor-latin'>Draw Atoms</span></b> table by a double
     1732click on upper left corner box of the table.</p>
     1733
     1734<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1735mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1736"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1737</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
     1738style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1739mso-hansi-theme-font:minor-latin'>Edit/Fill CN-sphere</span></b>; new atoms
     1740will appear that are bonded to the molecule.</p>
     1741
     1742<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1743mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1744"Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1745</span></span></span><![endif]>Select these new atoms that are in the molecule;
     1746they will probably be outside the unit cell box. Do this on the drawing with <b
     1747style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1748mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Shift</span></b>
     1749left &amp; right mouse buttons, they will show in green. </p>
     1750
     1751<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1752mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1753"Times New Roman"'><span style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1754</span></span></span><![endif]>Look at the <b style='mso-bidi-font-weight:normal'><span
     1755style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1756mso-hansi-theme-font:minor-latin'>Draw Atoms</span></b> table for the
     1757selections and make note of the <span class=SpellE><b style='mso-bidi-font-weight:
     1758normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1759minor-latin;mso-hansi-theme-font:minor-latin'>Sym</span></b></span><b
     1760style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1761mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Op</span></b>
     1762for each one. In my case they were “<b style='mso-bidi-font-weight:normal'><span
     1763style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1764mso-hansi-theme-font:minor-latin'>2+1<span class=GramE>,0,0</span></span></b>”
     1765for O(4) and “<b style='mso-bidi-font-weight:normal'><span style='font-family:
     1766"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1767minor-latin'>2+2,-1,1</span></b>” for O(3). The first number is the symmetry
     1768operator number and the 3 numbers after the ‘<b style='mso-bidi-font-weight:
     1769normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1770minor-latin;mso-hansi-theme-font:minor-latin'>+</span></b>’ are unit cell
     1771translations.</p>
     1772
     1773<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1774mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1775"Times New Roman"'><span style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1776</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
     1777style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1778mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
     1779
     1780<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1781mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1782"Times New Roman"'><span style='mso-list:Ignore'>8.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1783</span></span></span><![endif]>Select an atom in turn that needs to be moved,
     1784e.g. in my case <span class=GramE>O(</span>3) or O(4). </p>
     1785
     1786<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1787mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1788"Times New Roman"'><span style='mso-list:Ignore'>9.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     1789</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
     1790style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1791mso-hansi-theme-font:minor-latin'>Edit/Transform <span class=GramE>atoms<span
     1792style='font-family:"Times New Roman","serif";font-weight:normal'>,</span></span></span></b>
     1793select the operator and unit cell translations, then press <b style='mso-bidi-font-weight:
     1794normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1795minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. The atom
     1796coordinates will be transformed.</p>
     1797
     1798<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1799mso-list:l0 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
     1800"Times New Roman"'><span style='mso-list:Ignore'>10.<span style='font:7.0pt "Times New Roman"'>&nbsp;
     1801</span></span></span><![endif]>Repeat 8 &amp; 9 for any other atoms to be
     1802moved.</p>
     1803
     1804<p class=MsoNormal style='margin-left:.5in'>This will complete the molecule
     1805with the extra atoms. <span class=GramE>Do</span> <b style='mso-bidi-font-weight:
     1806normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1807minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b>
     1808to see the completed molecule. I’ve made it a balls &amp; sticks with names as
     1809labels.</p>
     1810
     1811<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1812 id="_x0000_i1045" type="#_x0000_t75" style='width:7in;height:6in;visibility:visible;
     1813 mso-wrap-style:square'>
     1814 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image026.png" o:title=""
     1815  cropbottom="28348f" cropleft="41090f" cropright="9483f"/>
     1816</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=576
     1817src="Charge%20Flipping%20-%20sucrose_files/image027.jpg" v:shapes="_x0000_i1045"><![endif]></span></p>
     1818
     1819<p class=MsoNormal>Save the project file; the next step is to <span
     1820class=GramE>do <span style='mso-spacerun:yes'> </span>the</span> Rietveld
     1821refinement on the completed structure.</p>
    15451822
    15461823<h2>Step 5 Complete the structure</h2>
     
    15491826preliminary Rietveld refinement. This will make the atom positions more
    15501827accurate and prepare a set of calculated structure factors needed to generate a
    1551 difference Fourier map good enough to reveal the Li atom position and maybe the
    1552 H-atom as well. There are a number of steps needed to set all the controls from
    1553 the previous Pawley refinement to get a successful start for the Rietveld
    1554 refinement.</p>
    1555 
    1556 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1557 mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
     1828difference Fourier map good enough to maybe reveal the H atoms. There are a
     1829number of steps needed to set all the controls from the previous Pawley
     1830refinement to get a successful start for the Rietveld refinement.</p>
     1831
     1832<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1833mso-list:l5 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
    15581834"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    15591835</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
     
    15661842
    15671843<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1568 mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
     1844mso-list:l5 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
    15691845"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    15701846</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
     
    15731849style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    15741850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
    1575 scale factor</span></b> box. This is the scale factor for the data set. You may
    1576 want to change the <b style='mso-bidi-font-weight:normal'><span
    1577 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1578 mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That
    1579 will put the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1580 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1581 minor-latin'>Sample X</span></b> displacement on a proper scale when you refine
    1582 it later.</p>
    1583 
    1584 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1585 mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
     1851scale factor</span></b> box. This is the scale factor for the data set. Uncheck
     1852the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1853mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span
     1854class=SpellE>displ</span></span></b>.</p>
     1855
     1856<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1857mso-list:l5 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
    15861858"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    15871859</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
    15881860style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1589 mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and
     1861mso-hansi-theme-font:minor-latin'>Phases/sucrose General</span></b> tab and
    15901862uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    15911863mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
     
    16001872mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
    16011873GSAS-II data tree menu; all that was refined is scale and background. I got <span
    1602 class=GramE>a</span> <span class=SpellE>Rwp</span> ~31%. The plot shows clear
     1874class=GramE>a</span> <span class=SpellE>Rwp</span> ~20%. The plot shows clear
    16031875intensity differences; the atom positions obviously need refinement.</p>
    16041876
    16051877<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1606  id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    1607  height:450pt;visibility:visible;mso-wrap-style:square'>
    1608  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image022.png" o:title=""/>
    1609 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1610 src="Charge%20Flipping%20-%20sucrose_files/image022.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1878 id="_x0000_i1044" type="#_x0000_t75" style='width:502.5pt;height:430.5pt;
     1879 visibility:visible;mso-wrap-style:square'>
     1880 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image028.png" o:title=""/>
     1881</v:shape><![endif]--><![if !vml]><img border=0 width=670 height=574
     1882src="Charge%20Flipping%20-%20sucrose_files/image028.png" v:shapes="_x0000_i1044"><![endif]></span></p>
    16111883
    16121884<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
     
    16151887<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
    16161888style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1617 mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <b
     1889mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> and select the <b
    16181890style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    16191891mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
    1620 tab. The double click the <b style='mso-bidi-font-weight:normal'><span
    1621 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1622 mso-hansi-theme-font:minor-latin'>refine</span></b> column heading, a dialog
    1623 box will appear, select the <b style='mso-bidi-font-weight:normal'><span
    1624 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1625 mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and press <b
    1626 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1892tab. Note the warning at the bottom of the window; the origin in space group P
     18932<sub>1</sub> has an arbitrary location along the y-axis. Then double click the
     1894<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1895mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
     1896column heading, a dialog box will appear, select the <b style='mso-bidi-font-weight:
     1897normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1898minor-latin;mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and
     1899press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    16271900mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    16281901The atoms table will show the refinement controls</p>
    16291902
    16301903<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1631  id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
    1632  height:225pt;visibility:visible;mso-wrap-style:square'>
    1633  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image023.png" o:title=""/>
     1904 id="_x0000_i1043" type="#_x0000_t75" style='width:525pt;height:225pt;
     1905 visibility:visible;mso-wrap-style:square'>
     1906 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image029.png" o:title=""/>
    16341907</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1635 src="Charge%20Flipping%20-%20sucrose_files/image023.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1908src="Charge%20Flipping%20-%20sucrose_files/image029.png" v:shapes="_x0000_i1043"><![endif]></span></p>
     1909
     1910<p class=MsoNormal>To deal with the warning we need to set a “Hold” on one atom
     1911y-coordinate. Select <b style='mso-bidi-font-weight:normal'><span
     1912style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1913mso-hansi-theme-font:minor-latin'>Constraints</span></b> in the main GSAS-II
     1914data tree.</p>
     1915
     1916<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1917 id="_x0000_i1042" type="#_x0000_t75" style='width:225pt;height:187.5pt;
     1918 visibility:visible;mso-wrap-style:square'>
     1919 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image030.png" o:title=""/>
     1920</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=250
     1921src="Charge%20Flipping%20-%20sucrose_files/image030.png" v:shapes="_x0000_i1042"><![endif]></span></p>
     1922
     1923<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
     1924style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1925mso-hansi-theme-font:minor-latin'>Edit/Add hold</span></b> and select ‘<b
     1926style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1927mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:<span
     1928class=GramE>:dAy:0</span> for O(1)</span></b>’ from the dialog box. This will
     1929fix the shift along y for the <span class=GramE>O(</span>1) atom.</p>
     1930
     1931<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1932 id="Picture_x0020_53" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:259.5pt;
     1933 height:271.5pt;visibility:visible;mso-wrap-style:square'>
     1934 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image031.png" o:title=""/>
     1935</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
     1936src="Charge%20Flipping%20-%20sucrose_files/image031.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
     1937
     1938<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     1939style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1940mso-hansi-theme-font:minor-latin'>OK</span></b>; the Constraints window will
     1941show the hold</p>
     1942
     1943<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1944 id="Picture_x0020_54" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:225pt;
     1945 height:187.5pt;visibility:visible;mso-wrap-style:square'>
     1946 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image032.png" o:title=""/>
     1947</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=250
     1948src="Charge%20Flipping%20-%20sucrose_files/image032.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
    16361949
    16371950<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    16381951style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    16391952mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span
    1640 class=SpellE>Rwp</span> is now ~15%. You can now safely refine lattice
     1953class=SpellE>Rwp</span> is now ~10.3%. You can now safely refine lattice
    16411954parameters (in the <b style='mso-bidi-font-weight:normal'><span
    16421955style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    16431956mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b
    16441957style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1645 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>)
    1646 and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1958mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b>),
     1959the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    16471960mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
    16481961parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
     
    16531966style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    16541967mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
    1655 <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1656 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1657 mso-hansi-theme-font:minor-latin'>X</span></b></span> &amp; <b
    1658 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1659 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>.
    1660 My refinement improved slightly to Rwp~14.5%. Let’s see if a difference Fourier
     1968<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1969mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
     1970&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1971mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>
     1972and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1973mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span
     1974class=SpellE>displ</span></span></b>. You can also include refinement of atom
     1975thermal motion (<span class=SpellE>U<sub>iso</sub></span>) parameters. My
     1976refinement improved slightly to Rwp~10.0%. Let’s see if a difference Fourier
    16611977map will show anything.<br>
    16621978Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1663 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite
    1664 General</span></b> <span class=GramE>tab ;</span> the <b style='mso-bidi-font-weight:
    1665 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1666 minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b>
    1667 are midway down the window.</p>
    1668 
    1669 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1670 mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
     1979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose
     1980General</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
     1981style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1982mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b> are midway
     1983down the window.</p>
     1984
     1985<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     1986mso-list:l3 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
    16711987"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    16721988</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
     
    16791995
    16801996<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1681 mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
     1997mso-list:l3 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
    16821998"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    16831999</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
    16842000style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1685 mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
     2001mso-hansi-theme-font:minor-latin'>PWDR 11bmb_8716.fxye Bank 1</span></b> for
    16862002the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    16872003mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
     
    16932009
    16942010<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1695 mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
     2011mso-list:l3 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
    16962012"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    16972013</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
     
    17062022
    17072023<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1708 mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
     2024mso-list:l3 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
    17092025"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    17102026</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
     
    17132029style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    17142030mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
    1715 level</span></b> slider until something appears on the map.</p>
    1716 
    1717 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1718  id="Picture_x0020_19" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:274.5pt;
    1719  height:337.5pt;visibility:visible;mso-wrap-style:square'>
    1720  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image024.png" o:title=""/>
    1721 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=450
    1722 src="Charge%20Flipping%20-%20sucrose_files/image024.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    1723 
    1724 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1725  id="Picture_x0020_20" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:349.5pt;
    1726  height:299.25pt;visibility:visible;mso-wrap-style:square'>
    1727  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image025.png" o:title=""
    1728   croptop="5231f" cropbottom="8930f" cropleft="11448f" cropright="20374f"/>
    1729 </v:shape><![endif]--><![if !vml]><img border=0 width=466 height=399
    1730 src="Charge%20Flipping%20-%20sucrose_files/image026.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2031level</span></b> slider until something appears on the map. You can also reduce
     2032the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map radius</span></b>
     2034to help clarify the view.</p>
     2035
     2036<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2037 id="Picture_x0020_35" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:502.5pt;
     2038 height:435.75pt;visibility:visible;mso-wrap-style:square'>
     2039 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image033.png" o:title=""
     2040  croptop="1958f" cropbottom="26321f" cropleft="41054f" cropright="9779f"/>
     2041</v:shape><![endif]--><![if !vml]><img border=0 width=670 height=581
     2042src="Charge%20Flipping%20-%20sucrose_files/image034.jpg" v:shapes="Picture_x0020_35"><![endif]></span></p>
    17312043
    17322044<p class=MsoNormal>What <span class=GramE>is</span> drawn here are green dots
    1733 whose size are proportional to the electron density. These are the Li atom positions.
    1734 There are several ways within GSAS-II to add it to the atom list. One is to do <b
    1735 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1736 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
    1737 map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
    1738 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1739 mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
    1740 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1741 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
    1742 tab much the same way we did earlier in this exercise. Another is to get the
    1743 atom position directly from the map, we will do that now.</p>
    1744 
    1745 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1746 mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
     2045whose size are proportional to the electron density. There are peaks that might
     2046be H-atom positions as well as features that suggest C &amp; O-atoms out of
     2047position. Recall that the refinement was just done without any H-atoms; it will
     2048make the best fit compensating for the missing H-atoms by displacing the C &amp;O
     2049atoms in the direction of the missing H-atoms. </p>
     2050
     2051<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     2052mso-list:l4 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
    17472053"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    17482054</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
    17492055style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1750 mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</p>
    1751 
    1752 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1753 mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
     2056mso-hansi-theme-font:minor-latin'>Phases/<span class=GramE>sucrose <span
     2057style='mso-spacerun:yes'> </span>Draw</span> Atoms</span></b> tab.</p>
     2058
     2059<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     2060mso-list:l4 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
    17542061"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2062</span></span></span><![endif]>Select a C or O atoms with possible H-atom
     2063density nearby. It will appear green. Do <b style='mso-bidi-font-weight:normal'><span
     2064style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2065mso-hansi-theme-font:minor-latin'>Edit/View point</span></b>; this will
     2066position the cross on the selected atom.</p>
     2067
     2068<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     2069mso-list:l4 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
     2070"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    17552071</span></span></span><![endif]>Using the mouse, position the multicolored cross
    1756 directly in the center of one of the presumed Li atom peaks. Rotate the drawing
    1757 around with the left mouse button and shift the cross with the right mouse
    1758 button. You can zoom in using the roll wheel on the mouse (or else use the <b
     2072directly in the center of the nearby H atom peak. Rotate the drawing around
     2073with the left mouse button and shift the cross with the right mouse button. You
     2074can zoom in using the roll wheel on the mouse (or else use the <b
    17592075style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    17602076mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
     
    17652081
    17662082<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1767  id="Picture_x0020_21" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:350.25pt;
    1768  height:302.25pt;visibility:visible;mso-wrap-style:square'>
    1769  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image027.png" o:title=""
    1770   cropbottom="13787f" cropleft="10923f" cropright="20900f"/>
    1771 </v:shape><![endif]--><![if !vml]><img border=0 width=467 height=403
    1772 src="Charge%20Flipping%20-%20sucrose_files/image028.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p>
    1773 
    1774 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1775 mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
    1776 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1777 </span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
    1778 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1779 mso-hansi-theme-font:minor-latin'>Edit/Insert view point</span></b>, a white
    1780 ball will appear at the selected position and an H-atom (name = <b
     2083 id="Picture_x0020_36" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:7in;
     2084 height:435.75pt;visibility:visible;mso-wrap-style:square'>
     2085 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image035.png" o:title=""
     2086  croptop="1838f" cropbottom="26454f" cropleft="41090f" cropright="9589f"/>
     2087</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=581
     2088src="Charge%20Flipping%20-%20sucrose_files/image036.jpg" v:shapes="Picture_x0020_36"><![endif]></span></p>
     2089
     2090<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     2091mso-list:l4 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
     2092"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2093</span></span></span><![endif]>Go to the Atoms tab and do <b style='mso-bidi-font-weight:
     2094normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2095minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Insert view point</span></b>,
     2096a white ball will appear at the selected position and an H-atom (name = <b
    17812097style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    17822098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>)
    1783 will be appended to the end of the atom list.</p>
    1784 
    1785 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1786 mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
    1787 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    1788 </span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
    1789 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1790 mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
    1791 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1792 minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed
    1793 and the ball color/size will change to that for Li.</p>
    1794 
    1795 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1796  id="Picture_x0020_22" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:348pt;
    1797  height:297pt;visibility:visible;mso-wrap-style:square'>
    1798  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image029.png" o:title=""
    1799   croptop="374f" cropbottom="13600f" cropleft="10817f" cropright="20795f"/>
    1800 </v:shape><![endif]--><![if !vml]><img border=0 width=464 height=396
    1801 src="Charge%20Flipping%20-%20sucrose_files/image030.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p>
    1802 
    1803 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1804  id="Picture_x0020_23" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
    1805  height:225pt;visibility:visible;mso-wrap-style:square'>
    1806  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image031.png" o:title=""/>
    1807 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1808 src="Charge%20Flipping%20-%20sucrose_files/image031.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    1809 
    1810 <p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
    1811 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1812 mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b
    1813 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1814 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
    1815 for the Li atom and repeat <b style='mso-bidi-font-weight:normal'><span
    1816 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1817 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
    1818 GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to
    1819 ~11.3%. Next set all <b style='mso-bidi-font-weight:normal'><span
    1820 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1821 mso-hansi-theme-font:minor-latin'>refine</span></b> flags to <b
    1822 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1823 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b>
     2099will be appended to the end of the atom list. Repeat steps 1-4 for as many
     2100recognizable H-atom positions you can find; the goal is to find all 22 of them
     2101(you probably will find less than that, but you could guess many of the rest).
     2102I found all but 5 of them.</p>
     2103
     2104<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2105 id="Picture_x0020_38" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:7in;
     2106 height:427.5pt;visibility:visible;mso-wrap-style:square'>
     2107 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image037.png" o:title=""
     2108  croptop="1151f" cropbottom="27433f" cropleft="41826f" cropright="8682f"/>
     2109</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=570
     2110src="Charge%20Flipping%20-%20sucrose_files/image038.jpg" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2111
     2112<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     2113mso-list:l4 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
     2114"Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2115</span></span></span><![endif]>Change their <b style='mso-bidi-font-weight:
     2116normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2117minor-latin;mso-hansi-theme-font:minor-latin'>Type</span></b> to <b
     2118style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2119mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b>,
     2120they will be renamed and make then all ball &amp; stick. Do a <b
     2121style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2122mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>;
     2123there should be a drop in <span class=SpellE>Rwp</span>. Then repeat the <b
     2124style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2125mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
     2126map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
     2127style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2128mso-hansi-theme-font:minor-latin'>General</span></b> tab, adjust the <b
     2129style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2130mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
     2131level</span></b> and <b style='mso-bidi-font-weight:normal'><span
     2132style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2133mso-hansi-theme-font:minor-latin'>Map radius</span></b> as desired. Look for
     2134the remaining H-atoms; you may have to guess positions for some of them using
     2135known stereochemistry rules. My model looked like</p>
     2136
     2137<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2138 id="Picture_x0020_39" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:502.5pt;
     2139 height:421.5pt;visibility:visible;mso-wrap-style:square'>
     2140 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image039.png" o:title=""
     2141  croptop="1524f" cropbottom="27738f" cropleft="41826f" cropright="8801f"/>
     2142</v:shape><![endif]--><![if !vml]><img border=0 width=670 height=562
     2143src="Charge%20Flipping%20-%20sucrose_files/image040.jpg" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2144
     2145<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
     2146style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2147mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> to finish this
     2148stage in the structure analysis. My <span class=SpellE>Rwp</span> was ~8.02%
     2149with all the H-atoms included (but not refined). The fit looks pretty good</p>
     2150
     2151<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2152 id="Picture_x0020_40" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;
     2153 height:450pt;visibility:visible;mso-wrap-style:square'>
     2154 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image041.png" o:title=""/>
     2155</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     2156src="Charge%20Flipping%20-%20sucrose_files/image041.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2157
     2158<h2>Step 6: Final refinement</h2>
     2159
     2160<p class=MsoNormal>Looking at the fit, there may be room for improvement and we’d
     2161like to refine the H-atom positions. First we need to change the profile model
     2162to include crystallite size and <span class=SpellE>mustrain</span> broadening.
     2163Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2164mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
     2165Parameters</span></b>, set <b style='mso-bidi-font-weight:normal'><span
     2166style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2167mso-hansi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
     2168normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2169minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> to <b
     2170style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2171mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>zero</span></b>
     2172and uncheck the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2173"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2174minor-latin'>Refine</span></b> flags for them.</p>
     2175
     2176<p class=MsoNormal>Next go to <b style='mso-bidi-font-weight:normal'><span
     2177style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2178mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> and look at the <b
     2179style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2180mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b>
     2181tab; make sure the <b style='mso-bidi-font-weight:normal'><span
     2182style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2183mso-hansi-theme-font:minor-latin'>Show</span></b> box is checked. Check the
     2184boxes for both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2185style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2186mso-hansi-theme-font:minor-latin'>Cryst</span></b></span><b style='mso-bidi-font-weight:
     2187normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2188minor-latin;mso-hansi-theme-font:minor-latin'>. <span class=GramE>size</span></span></b>
     2189and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2190style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2191mso-hansi-theme-font:minor-latin'>microstrain</span></b></span>.</p>
     2192
     2193<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2194 id="Picture_x0020_41" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:480pt;
     2195 height:339pt;visibility:visible;mso-wrap-style:square'>
     2196 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image042.png" o:title=""/>
     2197</v:shape><![endif]--><![if !vml]><img border=0 width=640 height=452
     2198src="Charge%20Flipping%20-%20sucrose_files/image042.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2199
     2200<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
     2201style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2202mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the <span
     2203class=SpellE>Rwp</span> will start out high but should converge to where it was
     2204before this change. I got 8.08% and the Data tab looked like</p>
     2205
     2206<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2207 id="Picture_x0020_42" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:480pt;
     2208 height:334.5pt;visibility:visible;mso-wrap-style:square'>
     2209 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image043.png" o:title=""/>
     2210</v:shape><![endif]--><![if !vml]><img border=0 width=640 height=446
     2211src="Charge%20Flipping%20-%20sucrose_files/image043.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2212
     2213<p class=MsoNormal>This no change in model yet but next select <b
     2214style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2215mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Generalized</span></b>
     2216for the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2217style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2218mso-hansi-theme-font:minor-latin'>Mustrain</span></b></span><b
     2219style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2220mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> model</span></b>;
     2221this is the Stephens phenomenological model for <span class=SpellE>microstrain</span>
     2222which has 9 terms for monoclinic structures. Check all the boxes for it.</p>
     2223
     2224<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2225 id="Picture_x0020_43" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:480pt;
     2226 height:303.75pt;visibility:visible;mso-wrap-style:square'>
     2227 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image044.png" o:title=""/>
     2228</v:shape><![endif]--><![if !vml]><img border=0 width=640 height=405
     2229src="Charge%20Flipping%20-%20sucrose_files/image044.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
     2230
     2231<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
     2232style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2233mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the <span
     2234class=SpellE>Rwp</span> will start out high but should converge lower than
     2235where it was before this change. I got 7.65% and the Data tab looked like. If
     2236you check the <span class=SpellE>Mustrain</span> button in the Select plot type
     2237box, you will see the interesting <span class=SpellE>mustrain</span> surface
     2238plot for ground sucrose.</p>
     2239
     2240<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2241 id="Picture_x0020_45" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:480pt;
     2242 height:305.25pt;visibility:visible;mso-wrap-style:square'>
     2243 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image045.png" o:title=""/>
     2244</v:shape><![endif]--><![if !vml]><img border=0 width=640 height=407
     2245src="Charge%20Flipping%20-%20sucrose_files/image045.png" v:shapes="Picture_x0020_45"><![endif]></span><o:p></o:p></p>
     2246
     2247<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
     2248style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2249mso-hansi-theme-font:minor-latin;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2250 id="Picture_x0020_47" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
     2251 height:450pt;visibility:visible;mso-wrap-style:square'>
     2252 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image046.png" o:title=""/>
     2253</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     2254src="Charge%20Flipping%20-%20sucrose_files/image046.png" v:shapes="Picture_x0020_47"><![endif]></span></b></p>
     2255
     2256<p class=MsoNormal>Before refining H-atom positions it would be wise to create
     2257restraints on their bond distances and angles. Locate <b style='mso-bidi-font-weight:
     2258normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2259minor-latin;mso-hansi-theme-font:minor-latin'>Restraints</span></b> in the main
     2260GSAS-II data tree; there will be an almost blank window telling you there are
     2261no bond restraints for sucrose. Do <b style='mso-bidi-font-weight:normal'><span
     2262style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2263mso-hansi-theme-font:minor-latin'>Edit/Add <span class=GramE>restraints<span
     2264style='font-family:"Times New Roman","serif";font-weight:normal'>,</span></span></span></b>
     2265a dialog box will appear asking for the origin atom for the bond. </p>
     2266
     2267<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2268 id="Picture_x0020_48" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:259.5pt;
     2269 height:252pt;visibility:visible;mso-wrap-style:square'>
     2270 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image047.png" o:title=""/>
     2271</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
     2272src="Charge%20Flipping%20-%20sucrose_files/image047.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
     2273
     2274<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     2275style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2276mso-hansi-theme-font:minor-latin'>all H</span></b> and press <b
     2277style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2278mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
     2279A new dialog box will appear asking for the target atoms for the bonds.</p>
     2280
     2281<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2282 id="Picture_x0020_49" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:259.5pt;
     2283 height:252pt;visibility:visible;mso-wrap-style:square'>
     2284 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image048.png" o:title=""/>
     2285</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
     2286src="Charge%20Flipping%20-%20sucrose_files/image048.png" v:shapes="Picture_x0020_49"><![endif]></span></p>
     2287
     2288<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     2289style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2290mso-hansi-theme-font:minor-latin'>all C</span></b> and <b style='mso-bidi-font-weight:
     2291normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2292minor-latin;mso-hansi-theme-font:minor-latin'>all O</span></b> and a third
     2293dialog box appears asking for the bond length</p>
     2294
     2295<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2296 id="Picture_x0020_50" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:147pt;
     2297 height:78.75pt;visibility:visible;mso-wrap-style:square'>
     2298 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image049.png" o:title=""/>
     2299</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=105
     2300src="Charge%20Flipping%20-%20sucrose_files/image049.png" v:shapes="Picture_x0020_50"><![endif]></span><span
     2301style='mso-spacerun:yes'> </span></p>
     2302
     2303<p class=MsoNormal>Enter <b style='mso-bidi-font-weight:normal'><span
     2304style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2305mso-hansi-theme-font:minor-latin'>1.09</span></b> and press <b
     2306style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2307mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
     2308I got a short list of 8 H-C and H-O restraints, but I expect 22 of them. Change
     2309the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Search range</span></b>
     2311to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2312mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1.5</span></b>
    18242313and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
    18252314"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1826 minor-latin'>Calculate/Refine</span></b>. My residual is now <span
    1827 class=SpellE>Rwp</span> ~10.8%. Maybe we can find the H-atom.</p>
    1828 
    1829 <p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
    1830 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1831 mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b
    1832 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1833 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
    1834 map</span></b> and adjust the <b style='mso-bidi-font-weight:normal'><span
    1835 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1836 mso-hansi-theme-font:minor-latin'>Contour level</span></b> in the <b
    1837 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1838 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw options</span></b>
    1839 tab.</p>
    1840 
    1841 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1842  id="Picture_x0020_24" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348pt;
    1843  height:302.25pt;visibility:visible;mso-wrap-style:square'>
    1844  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image032.png" o:title=""
    1845   cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
    1846 </v:shape><![endif]--><![if !vml]><img border=0 width=464 height=403
    1847 src="Charge%20Flipping%20-%20sucrose_files/image033.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
    1848 
    1849 <p class=MsoNormal>I moved the cross to a very interesting feature of the map
    1850 and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight:
    1851 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1852 minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from
    1853 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1854 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
    1855 tab and change the <b style='mso-bidi-font-weight:normal'><span
    1856 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1857 mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
    1858 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1859 minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H
    1860 already but this step changes the name from <b style='mso-bidi-font-weight:
    1861 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1862 minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the
    1863 Calculate/Refine without varying any of the H-atom parameters; my final <span
    1864 class=SpellE>Rwp</span> = 10.69% (you don’t get much improvement for adding an
    1865 H-atom to an oxide structure).</p>
     2315minor-latin'>Edit/Add restraints</span></b>. There are now 22 restraints on H-C
     2316and H-O bond lengths.</p>
     2317
     2318<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2319 id="Picture_x0020_51" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:450pt;
     2320 height:423pt;visibility:visible;mso-wrap-style:square'>
     2321 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image050.png" o:title=""/>
     2322</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=564
     2323src="Charge%20Flipping%20-%20sucrose_files/image050.png" v:shapes="Picture_x0020_51"><![endif]></span></p>
     2324
     2325<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
     2326style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2327mso-hansi-theme-font:minor-latin'>Angle restraints</span></b> tab and again
     2328there aren’t any. Do <b style='mso-bidi-font-weight:normal'><span
     2329style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2330mso-hansi-theme-font:minor-latin'>Edit/Add restraints</span></b>, a dialog box
     2331will appear asking for the A atom in the angle A-B-C. Select <b
     2332style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2333mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>all H</span></b>.
     2334The next dialog asks for the B atom in the A-B-C angle, select <b
     2335style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2336mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>all C</span></b>
     2337and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2338mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>all O</span></b>.
     2339The third dialog asks for the angle and has a default of <b style='mso-bidi-font-weight:
     2340normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2341minor-latin;mso-hansi-theme-font:minor-latin'>109.54</span></b>. This is the
     2342tetrahedral angle so just press OK. 36 restraints will be listed; they are
     2343listed in order of the B atom. O-atoms should have one angle apiece; C-atoms
     2344will have more. </p>
     2345
     2346<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2347 id="Picture_x0020_52" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:450pt;
     2348 height:365.25pt;visibility:visible;mso-wrap-style:square'>
     2349 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image051.png" o:title=""/>
     2350</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=487
     2351src="Charge%20Flipping%20-%20sucrose_files/image051.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
     2352
     2353<p class=MsoNormal>Now go back the <b style='mso-bidi-font-weight:normal'><span
     2354style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2355mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab in <b style='mso-bidi-font-weight:
     2356normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2357minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b>, select
     2358<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2359mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b>
     2360from the dialog box by double clicking on the <b style='mso-bidi-font-weight:
     2361normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2362minor-latin;mso-hansi-theme-font:minor-latin'>Type</span></b> column. Then do <b
     2363style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2364mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Set
     2365atom refinement flags</span></b>. Select <b style='mso-bidi-font-weight:normal'><span
     2366style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2367mso-hansi-theme-font:minor-latin'>X-coordinates</span></b>; this will set those
     2368for all H-atoms. Now do <span style='font-family:"Calibri","sans-serif";
     2369mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span>,
     2370the console will list progress on the “Penalty function” (i.e. the restraints)
     2371and the <span class=SpellE>Rwp</span> drops in my case to ~7.05%. One can
     2372increase the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2373"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2374minor-latin'>Restraint weight factors</span></b> to tighten them up at some
     2375expense in <span class=SpellE>Rwp</span>. In the end I chose <b
     2376style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2377mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.0</span></b>
     2378for both <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2379mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bond</span></b>
     2380and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2381mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Angle</span></b>
     2382restraints to give a final <span class=SpellE>Rwp</span> ~7.1%.</p>
    18662383
    18672384<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    18682385
     2386<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     2387
    18692388</div>
    18702389
  • trunk/help/gsasII.html

    <
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    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
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    2929  <o:Created>2011-11-28T16:49:00Z</o:Created>
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     1361        text-indent:-.25in;}
     1362@list l9:level8
     1363        {mso-level-tab-stop:4.0in;
     1364        mso-level-number-position:left;
     1365        text-indent:-.25in;}
     1366@list l9:level9
     1367        {mso-level-tab-stop:4.5in;
     1368        mso-level-number-position:left;
     1369        text-indent:-.25in;}
     1370@list l10
     1371        {mso-list-id:742676264;
     1372        mso-list-template-ids:713467934;}
     1373@list l10:level1
     1374        {mso-level-tab-stop:none;
     1375        mso-level-number-position:left;
     1376        margin-left:45.0pt;
     1377        text-indent:-.25in;}
     1378@list l10:level2
    12991379        {mso-level-number-format:alpha-lower;
    13001380        mso-level-tab-stop:1.0in;
     
    13051385        mso-ansi-font-weight:normal;
    13061386        mso-ansi-font-style:normal;}
    1307 @list l8:level3
     1387@list l10:level3
    13081388        {mso-level-tab-stop:1.5in;
    13091389        mso-level-number-position:left;
    13101390        text-indent:-.25in;}
    1311 @list l8:level4
     1391@list l10:level4
    13121392        {mso-level-number-format:alpha-lower;
    13131393        mso-level-tab-stop:2.0in;
    13141394        mso-level-number-position:left;
    13151395        text-indent:-.25in;}
    1316 @list l8:level5
    1317         {mso-level-tab-stop:2.5in;
    1318         mso-level-number-position:left;
    1319         text-indent:-.25in;}
    1320 @list l8:level6
    1321         {mso-level-tab-stop:3.0in;
    1322         mso-level-number-position:left;
    1323         text-indent:-.25in;}
    1324 @list l8:level7
    1325         {mso-level-tab-stop:3.5in;
    1326         mso-level-number-position:left;
    1327         text-indent:-.25in;}
    1328 @list l8:level8
    1329         {mso-level-tab-stop:4.0in;
    1330         mso-level-number-position:left;
    1331         text-indent:-.25in;}
    1332 @list l8:level9
    1333         {mso-level-tab-stop:4.5in;
    1334         mso-level-number-position:left;
    1335         text-indent:-.25in;}
    1336 @list l9
    1337         {mso-list-id:656106218;
    1338         mso-list-type:hybrid;
    1339         mso-list-template-ids:185874704 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1340 @list l9:level1
    1341         {mso-level-tab-stop:none;
    1342         mso-level-number-position:left;
    1343         text-indent:-.25in;}
    1344 @list l9:level2
    1345         {mso-level-tab-stop:1.0in;
    1346         mso-level-number-position:left;
    1347         text-indent:-.25in;}
    1348 @list l9:level3
    1349         {mso-level-tab-stop:1.5in;
    1350         mso-level-number-position:left;
    1351         text-indent:-.25in;}
    1352 @list l9:level4
    1353         {mso-level-tab-stop:2.0in;
    1354         mso-level-number-position:left;
    1355         text-indent:-.25in;}
    1356 @list l9:level5
    1357         {mso-level-tab-stop:2.5in;
    1358         mso-level-number-position:left;
    1359         text-indent:-.25in;}
    1360 @list l9:level6
    1361         {mso-level-tab-stop:3.0in;
    1362         mso-level-number-position:left;
    1363         text-indent:-.25in;}
    1364 @list l9:level7
    1365         {mso-level-tab-stop:3.5in;
    1366         mso-level-number-position:left;
    1367         text-indent:-.25in;}
    1368 @list l9:level8
    1369         {mso-level-tab-stop:4.0in;
    1370         mso-level-number-position:left;
    1371         text-indent:-.25in;}
    1372 @list l9:level9
    1373         {mso-level-tab-stop:4.5in;
    1374         mso-level-number-position:left;
    1375         text-indent:-.25in;}
    1376 @list l10
    1377         {mso-list-id:734669460;
    1378         mso-list-type:hybrid;
    1379         mso-list-template-ids:1988758972 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1380 @list l10:level1
    1381         {mso-level-tab-stop:none;
    1382         mso-level-number-position:left;
    1383         text-indent:-.25in;}
    1384 @list l10:level2
    1385         {mso-level-tab-stop:1.0in;
    1386         mso-level-number-position:left;
    1387         text-indent:-.25in;}
    1388 @list l10:level3
    1389         {mso-level-tab-stop:1.5in;
    1390         mso-level-number-position:left;
    1391         text-indent:-.25in;}
    1392 @list l10:level4
    1393         {mso-level-tab-stop:2.0in;
    1394         mso-level-number-position:left;
    1395         text-indent:-.25in;}
    13961396@list l10:level5
    13971397        {mso-level-tab-stop:2.5in;
     
    14151415        text-indent:-.25in;}
    14161416@list l11
    1417         {mso-list-id:742676264;
    1418         mso-list-template-ids:713467934;}
     1417        {mso-list-id:850026630;
     1418        mso-list-type:hybrid;
     1419        mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    14191420@list l11:level1
    14201421        {mso-level-tab-stop:none;
    14211422        mso-level-number-position:left;
    1422         margin-left:45.0pt;
    14231423        text-indent:-.25in;}
    14241424@list l11:level2
     1425        {mso-level-number-format:alpha-lower;
     1426        mso-level-tab-stop:none;
     1427        mso-level-number-position:left;
     1428        text-indent:-.25in;}
     1429@list l11:level3
     1430        {mso-level-tab-stop:1.5in;
     1431        mso-level-number-position:left;
     1432        text-indent:-.25in;}
     1433@list l11:level4
     1434        {mso-level-tab-stop:2.0in;
     1435        mso-level-number-position:left;
     1436        text-indent:-.25in;}
     1437@list l11:level5
     1438        {mso-level-tab-stop:2.5in;
     1439        mso-level-number-position:left;
     1440        text-indent:-.25in;}
     1441@list l11:level6
     1442        {mso-level-tab-stop:3.0in;
     1443        mso-level-number-position:left;
     1444        text-indent:-.25in;}
     1445@list l11:level7
     1446        {mso-level-tab-stop:3.5in;
     1447        mso-level-number-position:left;
     1448        text-indent:-.25in;}
     1449@list l11:level8
     1450        {mso-level-tab-stop:4.0in;
     1451        mso-level-number-position:left;
     1452        text-indent:-.25in;}
     1453@list l11:level9
     1454        {mso-level-tab-stop:4.5in;
     1455        mso-level-number-position:left;
     1456        text-indent:-.25in;}
     1457@list l12
     1458        {mso-list-id:919948450;
     1459        mso-list-template-ids:-445226636;}
     1460@list l12:level1
     1461        {mso-level-tab-stop:none;
     1462        mso-level-number-position:left;
     1463        text-indent:-.25in;}
     1464@list l12:level2
     1465        {mso-level-number-format:alpha-lower;
     1466        mso-level-tab-stop:1.0in;
     1467        mso-level-number-position:left;
     1468        text-indent:-.25in;}
     1469@list l12:level3
     1470        {mso-level-tab-stop:1.5in;
     1471        mso-level-number-position:left;
     1472        text-indent:-.25in;}
     1473@list l12:level4
     1474        {mso-level-number-format:alpha-lower;
     1475        mso-level-tab-stop:2.0in;
     1476        mso-level-number-position:left;
     1477        text-indent:-.25in;}
     1478@list l12:level5
     1479        {mso-level-tab-stop:2.5in;
     1480        mso-level-number-position:left;
     1481        text-indent:-.25in;}
     1482@list l12:level6
     1483        {mso-level-tab-stop:3.0in;
     1484        mso-level-number-position:left;
     1485        text-indent:-.25in;}
     1486@list l12:level7
     1487        {mso-level-tab-stop:3.5in;
     1488        mso-level-number-position:left;
     1489        text-indent:-.25in;}
     1490@list l12:level8
     1491        {mso-level-tab-stop:4.0in;
     1492        mso-level-number-position:left;
     1493        text-indent:-.25in;}
     1494@list l12:level9
     1495        {mso-level-tab-stop:4.5in;
     1496        mso-level-number-position:left;
     1497        text-indent:-.25in;}
     1498@list l13
     1499        {mso-list-id:1035230400;
     1500        mso-list-type:hybrid;
     1501        mso-list-template-ids:-2012591744 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1502@list l13:level1
     1503        {mso-level-tab-stop:none;
     1504        mso-level-number-position:left;
     1505        text-indent:-.25in;}
     1506@list l13:level2
     1507        {mso-level-number-format:alpha-lower;
     1508        mso-level-tab-stop:none;
     1509        mso-level-number-position:left;
     1510        text-indent:-.25in;}
     1511@list l13:level3
     1512        {mso-level-tab-stop:1.5in;
     1513        mso-level-number-position:left;
     1514        text-indent:-.25in;}
     1515@list l13:level4
     1516        {mso-level-tab-stop:2.0in;
     1517        mso-level-number-position:left;
     1518        text-indent:-.25in;}
     1519@list l13:level5
     1520        {mso-level-tab-stop:2.5in;
     1521        mso-level-number-position:left;
     1522        text-indent:-.25in;}
     1523@list l13:level6
     1524        {mso-level-tab-stop:3.0in;
     1525        mso-level-number-position:left;
     1526        text-indent:-.25in;}
     1527@list l13:level7
     1528        {mso-level-tab-stop:3.5in;
     1529        mso-level-number-position:left;
     1530        text-indent:-.25in;}
     1531@list l13:level8
     1532        {mso-level-tab-stop:4.0in;
     1533        mso-level-number-position:left;
     1534        text-indent:-.25in;}
     1535@list l13:level9
     1536        {mso-level-tab-stop:4.5in;
     1537        mso-level-number-position:left;
     1538        text-indent:-.25in;}
     1539@list l14
     1540        {mso-list-id:1074664733;
     1541        mso-list-type:hybrid;
     1542        mso-list-template-ids:2033622918 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1543@list l14:level1
     1544        {mso-level-number-format:alpha-lower;
     1545        mso-level-tab-stop:none;
     1546        mso-level-number-position:left;
     1547        margin-left:1.0in;
     1548        text-indent:-.25in;
     1549        mso-ansi-font-weight:normal;}
     1550@list l14:level2
     1551        {mso-level-number-format:alpha-lower;
     1552        mso-level-tab-stop:none;
     1553        mso-level-number-position:left;
     1554        text-indent:-.25in;}
     1555@list l14:level3
     1556        {mso-level-tab-stop:1.5in;
     1557        mso-level-number-position:left;
     1558        text-indent:-.25in;}
     1559@list l14:level4
     1560        {mso-level-tab-stop:2.0in;
     1561        mso-level-number-position:left;
     1562        text-indent:-.25in;}
     1563@list l14:level5
     1564        {mso-level-tab-stop:2.5in;
     1565        mso-level-number-position:left;
     1566        text-indent:-.25in;}
     1567@list l14:level6
     1568        {mso-level-tab-stop:3.0in;
     1569        mso-level-number-position:left;
     1570        text-indent:-.25in;}
     1571@list l14:level7
     1572        {mso-level-tab-stop:3.5in;
     1573        mso-level-number-position:left;
     1574        text-indent:-.25in;}
     1575@list l14:level8
     1576        {mso-level-tab-stop:4.0in;
     1577        mso-level-number-position:left;
     1578        text-indent:-.25in;}
     1579@list l14:level9
     1580        {mso-level-tab-stop:4.5in;
     1581        mso-level-number-position:left;
     1582        text-indent:-.25in;}
     1583@list l15
     1584        {mso-list-id:1211770204;
     1585        mso-list-type:hybrid;
     1586        mso-list-template-ids:-399582512 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1587@list l15:level1
     1588        {mso-level-tab-stop:none;
     1589        mso-level-number-position:left;
     1590        margin-left:.25in;
     1591        text-indent:-.25in;}
     1592@list l15:level2
     1593        {mso-level-number-format:alpha-lower;
     1594        mso-level-tab-stop:none;
     1595        mso-level-number-position:left;
     1596        margin-left:.75in;
     1597        text-indent:-.25in;}
     1598@list l15:level3
     1599        {mso-level-number-format:roman-lower;
     1600        mso-level-tab-stop:none;
     1601        mso-level-number-position:right;
     1602        margin-left:1.25in;
     1603        text-indent:-9.0pt;}
     1604@list l15:level4
     1605        {mso-level-tab-stop:none;
     1606        mso-level-number-position:left;
     1607        margin-left:1.75in;
     1608        text-indent:-.25in;}
     1609@list l15:level5
     1610        {mso-level-number-format:alpha-lower;
     1611        mso-level-tab-stop:none;
     1612        mso-level-number-position:left;
     1613        margin-left:2.25in;
     1614        text-indent:-.25in;}
     1615@list l15:level6
     1616        {mso-level-number-format:roman-lower;
     1617        mso-level-tab-stop:none;
     1618        mso-level-number-position:right;
     1619        margin-left:2.75in;
     1620        text-indent:-9.0pt;}
     1621@list l15:level7
     1622        {mso-level-tab-stop:none;
     1623        mso-level-number-position:left;
     1624        margin-left:3.25in;
     1625        text-indent:-.25in;}
     1626@list l15:level8
     1627        {mso-level-number-format:alpha-lower;
     1628        mso-level-tab-stop:none;
     1629        mso-level-number-position:left;
     1630        margin-left:3.75in;
     1631        text-indent:-.25in;}
     1632@list l15:level9
     1633        {mso-level-number-format:roman-lower;
     1634        mso-level-tab-stop:none;
     1635        mso-level-number-position:right;
     1636        margin-left:4.25in;
     1637        text-indent:-9.0pt;}
     1638@list l16
     1639        {mso-list-id:1323200535;
     1640        mso-list-type:hybrid;
     1641        mso-list-template-ids:-720724778 859726762 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1642@list l16:level1
     1643        {mso-level-number-format:alpha-lower;
     1644        mso-level-tab-stop:none;
     1645        mso-level-number-position:left;
     1646        margin-left:1.0in;
     1647        text-indent:-.25in;}
     1648@list l16:level2
     1649        {mso-level-tab-stop:1.0in;
     1650        mso-level-number-position:left;
     1651        text-indent:-.25in;}
     1652@list l16:level3
     1653        {mso-level-tab-stop:1.5in;
     1654        mso-level-number-position:left;
     1655        text-indent:-.25in;}
     1656@list l16:level4
     1657        {mso-level-tab-stop:2.0in;
     1658        mso-level-number-position:left;
     1659        text-indent:-.25in;}
     1660@list l16:level5
     1661        {mso-level-tab-stop:2.5in;
     1662        mso-level-number-position:left;
     1663        text-indent:-.25in;}
     1664@list l16:level6
     1665        {mso-level-tab-stop:3.0in;
     1666        mso-level-number-position:left;
     1667        text-indent:-.25in;}
     1668@list l16:level7
     1669        {mso-level-tab-stop:3.5in;
     1670        mso-level-number-position:left;
     1671        text-indent:-.25in;}
     1672@list l16:level8
     1673        {mso-level-tab-stop:4.0in;
     1674        mso-level-number-position:left;
     1675        text-indent:-.25in;}
     1676@list l16:level9
     1677        {mso-level-tab-stop:4.5in;
     1678        mso-level-number-position:left;
     1679        text-indent:-.25in;}
     1680@list l17
     1681        {mso-list-id:1326516832;
     1682        mso-list-type:hybrid;
     1683        mso-list-template-ids:1433942448 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1684@list l17:level1
     1685        {mso-level-tab-stop:none;
     1686        mso-level-number-position:left;
     1687        text-indent:-.25in;}
     1688@list l17:level2
     1689        {mso-level-tab-stop:1.0in;
     1690        mso-level-number-position:left;
     1691        text-indent:-.25in;}
     1692@list l17:level3
     1693        {mso-level-tab-stop:1.5in;
     1694        mso-level-number-position:left;
     1695        text-indent:-.25in;}
     1696@list l17:level4
     1697        {mso-level-tab-stop:2.0in;
     1698        mso-level-number-position:left;
     1699        text-indent:-.25in;}
     1700@list l17:level5
     1701        {mso-level-tab-stop:2.5in;
     1702        mso-level-number-position:left;
     1703        text-indent:-.25in;}
     1704@list l17:level6
     1705        {mso-level-tab-stop:3.0in;
     1706        mso-level-number-position:left;
     1707        text-indent:-.25in;}
     1708@list l17:level7
     1709        {mso-level-tab-stop:3.5in;
     1710        mso-level-number-position:left;
     1711        text-indent:-.25in;}
     1712@list l17:level8
     1713        {mso-level-tab-stop:4.0in;
     1714        mso-level-number-position:left;
     1715        text-indent:-.25in;}
     1716@list l17:level9
     1717        {mso-level-tab-stop:4.5in;
     1718        mso-level-number-position:left;
     1719        text-indent:-.25in;}
     1720@list l18
     1721        {mso-list-id:1394309879;
     1722        mso-list-template-ids:326264828;}
     1723@list l18:level1
     1724        {mso-level-tab-stop:none;
     1725        mso-level-number-position:left;
     1726        text-indent:-.25in;}
     1727@list l18:level2
    14251728        {mso-level-number-format:alpha-lower;
    14261729        mso-level-tab-stop:1.0in;
     
    14311734        mso-ansi-font-weight:normal;
    14321735        mso-ansi-font-style:normal;}
    1433 @list l11:level3
     1736@list l18:level3
    14341737        {mso-level-tab-stop:1.5in;
    14351738        mso-level-number-position:left;
    14361739        text-indent:-.25in;}
    1437 @list l11:level4
     1740@list l18:level4
    14381741        {mso-level-number-format:alpha-lower;
    14391742        mso-level-tab-stop:2.0in;
    14401743        mso-level-number-position:left;
    14411744        text-indent:-.25in;}
    1442 @list l11:level5
     1745@list l18:level5
    14431746        {mso-level-tab-stop:2.5in;
    14441747        mso-level-number-position:left;
    14451748        text-indent:-.25in;}
    1446 @list l11:level6
     1749@list l18:level6
    14471750        {mso-level-tab-stop:3.0in;
    14481751        mso-level-number-position:left;
    14491752        text-indent:-.25in;}
    1450 @list l11:level7
     1753@list l18:level7
    14511754        {mso-level-tab-stop:3.5in;
    14521755        mso-level-number-position:left;
    14531756        text-indent:-.25in;}
    1454 @list l11:level8
     1757@list l18:level8
    14551758        {mso-level-tab-stop:4.0in;
    14561759        mso-level-number-position:left;
    14571760        text-indent:-.25in;}
    1458 @list l11:level9
     1761@list l18:level9
    14591762        {mso-level-tab-stop:4.5in;
    14601763        mso-level-number-position:left;
    14611764        text-indent:-.25in;}
    1462 @list l12
    1463         {mso-list-id:850026630;
     1765@list l19
     1766        {mso-list-id:1413820461;
    14641767        mso-list-type:hybrid;
    1465         mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1466 @list l12:level1
     1768        mso-list-template-ids:-399582512 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1769@list l19:level1
    14671770        {mso-level-tab-stop:none;
    14681771        mso-level-number-position:left;
    1469         text-indent:-.25in;}
    1470 @list l12:level2
     1772        margin-left:.25in;
     1773        text-indent:-.25in;}
     1774@list l19:level2
    14711775        {mso-level-number-format:alpha-lower;
    14721776        mso-level-tab-stop:none;
    14731777        mso-level-number-position:left;
    1474         text-indent:-.25in;}
    1475 @list l12:level3
    1476         {mso-level-tab-stop:1.5in;
    1477         mso-level-number-position:left;
    1478         text-indent:-.25in;}
    1479 @list l12:level4
    1480         {mso-level-tab-stop:2.0in;
    1481         mso-level-number-position:left;
    1482         text-indent:-.25in;}
    1483 @list l12:level5
    1484         {mso-level-tab-stop:2.5in;
    1485         mso-level-number-position:left;
    1486         text-indent:-.25in;}
    1487 @list l12:level6
    1488         {mso-level-tab-stop:3.0in;
    1489         mso-level-number-position:left;
    1490         text-indent:-.25in;}
    1491 @list l12:level7
    1492         {mso-level-tab-stop:3.5in;
    1493         mso-level-number-position:left;
    1494         text-indent:-.25in;}
    1495 @list l12:level8
    1496         {mso-level-tab-stop:4.0in;
    1497         mso-level-number-position:left;
    1498         text-indent:-.25in;}
    1499 @list l12:level9
    1500         {mso-level-tab-stop:4.5in;
    1501         mso-level-number-position:left;
    1502         text-indent:-.25in;}
    1503 @list l13
    1504         {mso-list-id:919948450;
    1505         mso-list-template-ids:-445226636;}
    1506 @list l13:level1
    1507         {mso-level-tab-stop:none;
    1508         mso-level-number-position:left;
    1509         text-indent:-.25in;}
    1510 @list l13:level2
    1511         {mso-level-number-format:alpha-lower;
    1512         mso-level-tab-stop:1.0in;
    1513         mso-level-number-position:left;
    1514         text-indent:-.25in;}
    1515 @list l13:level3
    1516         {mso-level-tab-stop:1.5in;
    1517         mso-level-number-position:left;
    1518         text-indent:-.25in;}
    1519 @list l13:level4
    1520         {mso-level-number-format:alpha-lower;
    1521         mso-level-tab-stop:2.0in;
    1522         mso-level-number-position:left;
    1523         text-indent:-.25in;}
    1524 @list l13:level5
    1525         {mso-level-tab-stop:2.5in;
    1526         mso-level-number-position:left;
    1527         text-indent:-.25in;}
    1528 @list l13:level6
    1529         {mso-level-tab-stop:3.0in;
    1530         mso-level-number-position:left;
    1531         text-indent:-.25in;}
    1532 @list l13:level7
    1533         {mso-level-tab-stop:3.5in;
    1534         mso-level-number-position:left;
    1535         text-indent:-.25in;}
    1536 @list l13:level8
    1537         {mso-level-tab-stop:4.0in;
    1538         mso-level-number-position:left;
    1539         text-indent:-.25in;}
    1540 @list l13:level9
    1541         {mso-level-tab-stop:4.5in;
    1542         mso-level-number-position:left;
    1543         text-indent:-.25in;}
    1544 @list l14
    1545         {mso-list-id:1035230400;
    1546         mso-list-type:hybrid;
    1547         mso-list-template-ids:-2012591744 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1548 @list l14:level1
    1549         {mso-level-tab-stop:none;
    1550         mso-level-number-position:left;
    1551         text-indent:-.25in;}
    1552 @list l14:level2
    1553         {mso-level-number-format:alpha-lower;
    1554         mso-level-tab-stop:none;
    1555         mso-level-number-position:left;
    1556         text-indent:-.25in;}
    1557 @list l14:level3
    1558         {mso-level-tab-stop:1.5in;
    1559         mso-level-number-position:left;
    1560         text-indent:-.25in;}
    1561 @list l14:level4
    1562         {mso-level-tab-stop:2.0in;
    1563         mso-level-number-position:left;
    1564         text-indent:-.25in;}
    1565 @list l14:level5
    1566         {mso-level-tab-stop:2.5in;
    1567         mso-level-number-position:left;
    1568         text-indent:-.25in;}
    1569 @list l14:level6
    1570         {mso-level-tab-stop:3.0in;
    1571         mso-level-number-position:left;
    1572         text-indent:-.25in;}
    1573 @list l14:level7
    1574         {mso-level-tab-stop:3.5in;
    1575         mso-level-number-position:left;
    1576         text-indent:-.25in;}
    1577 @list l14:level8
    1578         {mso-level-tab-stop:4.0in;
    1579         mso-level-number-position:left;
    1580         text-indent:-.25in;}
    1581 @list l14:level9
    1582         {mso-level-tab-stop:4.5in;
    1583         mso-level-number-position:left;
    1584         text-indent:-.25in;}
    1585 @list l15
    1586         {mso-list-id:1074664733;
    1587         mso-list-type:hybrid;
    1588         mso-list-template-ids:2033622918 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1589 @list l15:level1
    1590         {mso-level-number-format:alpha-lower;
    1591         mso-level-tab-stop:none;
    1592         mso-level-number-position:left;
    1593         margin-left:1.0in;
    1594         text-indent:-.25in;
    1595         mso-ansi-font-weight:normal;}
    1596 @list l15:level2
    1597         {mso-level-number-format:alpha-lower;
    1598         mso-level-tab-stop:none;
    1599         mso-level-number-position:left;
    1600         text-indent:-.25in;}
    1601 @list l15:level3
    1602         {mso-level-tab-stop:1.5in;
    1603         mso-level-number-position:left;
    1604         text-indent:-.25in;}
    1605 @list l15:level4
    1606         {mso-level-tab-stop:2.0in;
    1607         mso-level-number-position:left;
    1608         text-indent:-.25in;}
    1609 @list l15:level5
    1610         {mso-level-tab-stop:2.5in;
    1611         mso-level-number-position:left;
    1612         text-indent:-.25in;}
    1613 @list l15:level6
    1614         {mso-level-tab-stop:3.0in;
    1615         mso-level-number-position:left;
    1616         text-indent:-.25in;}
    1617 @list l15:level7
    1618         {mso-level-tab-stop:3.5in;
    1619         mso-level-number-position:left;
    1620         text-indent:-.25in;}
    1621 @list l15:level8
    1622         {mso-level-tab-stop:4.0in;
    1623         mso-level-number-position:left;
    1624         text-indent:-.25in;}
    1625 @list l15:level9
    1626         {mso-level-tab-stop:4.5in;
    1627         mso-level-number-position:left;
    1628         text-indent:-.25in;}
    1629 @list l16
    1630         {mso-list-id:1211770204;
    1631         mso-list-type:hybrid;
    1632         mso-list-template-ids:-399582512 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1633 @list l16:level1
    1634         {mso-level-tab-stop:none;
    1635         mso-level-number-position:left;
    1636         margin-left:.25in;
    1637         text-indent:-.25in;}
    1638 @list l16:level2
    1639         {mso-level-number-format:alpha-lower;
    1640         mso-level-tab-stop:none;
    1641         mso-level-number-position:left;
    16421778        margin-left:.75in;
    16431779        text-indent:-.25in;}
    1644 @list l16:level3
     1780@list l19:level3
    16451781        {mso-level-number-format:roman-lower;
    16461782        mso-level-tab-stop:none;
     
    16481784        margin-left:1.25in;
    16491785        text-indent:-9.0pt;}
    1650 @list l16:level4
     1786@list l19:level4
    16511787        {mso-level-tab-stop:none;
    16521788        mso-level-number-position:left;
    16531789        margin-left:1.75in;
    16541790        text-indent:-.25in;}
    1655 @list l16:level5
     1791@list l19:level5
    16561792        {mso-level-number-format:alpha-lower;
    16571793        mso-level-tab-stop:none;
     
    16591795        margin-left:2.25in;
    16601796        text-indent:-.25in;}
    1661 @list l16:level6
     1797@list l19:level6
    16621798        {mso-level-number-format:roman-lower;
    16631799        mso-level-tab-stop:none;
     
    16651801        margin-left:2.75in;
    16661802        text-indent:-9.0pt;}
    1667 @list l16:level7
     1803@list l19:level7
    16681804        {mso-level-tab-stop:none;
    16691805        mso-level-number-position:left;
    16701806        margin-left:3.25in;
    16711807        text-indent:-.25in;}
    1672 @list l16:level8
     1808@list l19:level8
    16731809        {mso-level-number-format:alpha-lower;
    16741810        mso-level-tab-stop:none;
     
    16761812        margin-left:3.75in;
    16771813        text-indent:-.25in;}
    1678 @list l16:level9
     1814@list l19:level9
    16791815        {mso-level-number-format:roman-lower;
    16801816        mso-level-tab-stop:none;
     
    16821818        margin-left:4.25in;
    16831819        text-indent:-9.0pt;}
    1684 @list l17
    1685         {mso-list-id:1323200535;
     1820@list l20
     1821        {mso-list-id:1602683002;
    16861822        mso-list-type:hybrid;
    1687         mso-list-template-ids:-720724778 859726762 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1688 @list l17:level1
    1689         {mso-level-number-format:alpha-lower;
    1690         mso-level-tab-stop:none;
    1691         mso-level-number-position:left;
    1692         margin-left:1.0in;
    1693         text-indent:-.25in;}
    1694 @list l17:level2
    1695         {mso-level-tab-stop:1.0in;
    1696         mso-level-number-position:left;
    1697         text-indent:-.25in;}
    1698 @list l17:level3
    1699         {mso-level-tab-stop:1.5in;
    1700         mso-level-number-position:left;
    1701         text-indent:-.25in;}
    1702 @list l17:level4
    1703         {mso-level-tab-stop:2.0in;
    1704         mso-level-number-position:left;
    1705         text-indent:-.25in;}
    1706 @list l17:level5
    1707         {mso-level-tab-stop:2.5in;
    1708         mso-level-number-position:left;
    1709         text-indent:-.25in;}
    1710 @list l17:level6
    1711         {mso-level-tab-stop:3.0in;
    1712         mso-level-number-position:left;
    1713         text-indent:-.25in;}
    1714 @list l17:level7
    1715         {mso-level-tab-stop:3.5in;
    1716         mso-level-number-position:left;
    1717         text-indent:-.25in;}
    1718 @list l17:level8
    1719         {mso-level-tab-stop:4.0in;
    1720         mso-level-number-position:left;
    1721         text-indent:-.25in;}
    1722 @list l17:level9
    1723         {mso-level-tab-stop:4.5in;
    1724         mso-level-number-position:left;
    1725         text-indent:-.25in;}
    1726 @list l18
    1727         {mso-list-id:1326516832;
    1728         mso-list-type:hybrid;
    1729         mso-list-template-ids:1433942448 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1730 @list l18:level1
    1731         {mso-level-tab-stop:none;
    1732         mso-level-number-position:left;
    1733         text-indent:-.25in;}
    1734 @list l18:level2
    1735         {mso-level-tab-stop:1.0in;
    1736         mso-level-number-position:left;
    1737         text-indent:-.25in;}
    1738 @list l18:level3
    1739         {mso-level-tab-stop:1.5in;
    1740         mso-level-number-position:left;
    1741         text-indent:-.25in;}
    1742 @list l18:level4
    1743         {mso-level-tab-stop:2.0in;
    1744         mso-level-number-position:left;
    1745         text-indent:-.25in;}
    1746 @list l18:level5
    1747         {mso-level-tab-stop:2.5in;
    1748         mso-level-number-position:left;
    1749         text-indent:-.25in;}
    1750 @list l18:level6
    1751         {mso-level-tab-stop:3.0in;
    1752         mso-level-number-position:left;
    1753         text-indent:-.25in;}
    1754 @list l18:level7
    1755         {mso-level-tab-stop:3.5in;
    1756         mso-level-number-position:left;
    1757         text-indent:-.25in;}
    1758 @list l18:level8
    1759         {mso-level-tab-stop:4.0in;
    1760         mso-level-number-position:left;
    1761         text-indent:-.25in;}
    1762 @list l18:level9
    1763         {mso-level-tab-stop:4.5in;
    1764         mso-level-number-position:left;
    1765         text-indent:-.25in;}
    1766 @list l19
    1767         {mso-list-id:1394309879;
    1768         mso-list-template-ids:326264828;}
    1769 @list l19:level1
    1770         {mso-level-tab-stop:none;
    1771         mso-level-number-position:left;
    1772         text-indent:-.25in;}
    1773 @list l19:level2
    1774         {mso-level-number-format:alpha-lower;
    1775         mso-level-tab-stop:1.0in;
    1776         mso-level-number-position:left;
    1777         text-indent:-.25in;
    1778         mso-ansi-font-size:12.0pt;
    1779         font-family:"Times New Roman","serif";
    1780         mso-ansi-font-weight:normal;
    1781         mso-ansi-font-style:normal;}
    1782 @list l19:level3
    1783         {mso-level-tab-stop:1.5in;
    1784         mso-level-number-position:left;
    1785         text-indent:-.25in;}
    1786 @list l19:level4
    1787         {mso-level-number-format:alpha-lower;
    1788         mso-level-tab-stop:2.0in;
    1789         mso-level-number-position:left;
    1790         text-indent:-.25in;}
    1791 @list l19:level5
    1792         {mso-level-tab-stop:2.5in;
    1793         mso-level-number-position:left;
    1794         text-indent:-.25in;}
    1795 @list l19:level6
    1796         {mso-level-tab-stop:3.0in;
    1797         mso-level-number-position:left;
    1798         text-indent:-.25in;}
    1799 @list l19:level7
    1800         {mso-level-tab-stop:3.5in;
    1801         mso-level-number-position:left;
    1802         text-indent:-.25in;}
    1803 @list l19:level8
    1804         {mso-level-tab-stop:4.0in;
    1805         mso-level-number-position:left;
    1806         text-indent:-.25in;}
    1807 @list l19:level9
    1808         {mso-level-tab-stop:4.5in;
    1809         mso-level-number-position:left;
    1810         text-indent:-.25in;}
    1811 @list l20
    1812         {mso-list-id:1413820461;
    1813         mso-list-type:hybrid;
    1814         mso-list-template-ids:-399582512 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1823        mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    18151824@list l20:level1
    18161825        {mso-level-tab-stop:none;
    18171826        mso-level-number-position:left;
    1818         margin-left:.25in;
    18191827        text-indent:-.25in;}
    18201828@list l20:level2
     
    18221830        mso-level-tab-stop:none;
    18231831        mso-level-number-position:left;
    1824         margin-left:.75in;
    18251832        text-indent:-.25in;}
    18261833@list l20:level3
    1827         {mso-level-number-format:roman-lower;
    1828         mso-level-tab-stop:none;
    1829         mso-level-number-position:right;
    1830         margin-left:1.25in;
    1831         text-indent:-9.0pt;}
     1834        {mso-level-tab-stop:1.5in;
     1835        mso-level-number-position:left;
     1836        text-indent:-.25in;}
    18321837@list l20:level4
    1833         {mso-level-tab-stop:none;
    1834         mso-level-number-position:left;
    1835         margin-left:1.75in;
     1838        {mso-level-tab-stop:2.0in;
     1839        mso-level-number-position:left;
    18361840        text-indent:-.25in;}
    18371841@list l20:level5
    1838         {mso-level-number-format:alpha-lower;
    1839         mso-level-tab-stop:none;
    1840         mso-level-number-position:left;
    1841         margin-left:2.25in;
     1842        {mso-level-tab-stop:2.5in;
     1843        mso-level-number-position:left;
    18421844        text-indent:-.25in;}
    18431845@list l20:level6
    1844         {mso-level-number-format:roman-lower;
    1845         mso-level-tab-stop:none;
    1846         mso-level-number-position:right;
    1847         margin-left:2.75in;
    1848         text-indent:-9.0pt;}
     1846        {mso-level-tab-stop:3.0in;
     1847        mso-level-number-position:left;
     1848        text-indent:-.25in;}
    18491849@list l20:level7
    1850         {mso-level-tab-stop:none;
    1851         mso-level-number-position:left;
    1852         margin-left:3.25in;
     1850        {mso-level-tab-stop:3.5in;
     1851        mso-level-number-position:left;
    18531852        text-indent:-.25in;}
    18541853@list l20:level8
    1855         {mso-level-number-format:alpha-lower;
    1856         mso-level-tab-stop:none;
    1857         mso-level-number-position:left;
    1858         margin-left:3.75in;
     1854        {mso-level-tab-stop:4.0in;
     1855        mso-level-number-position:left;
    18591856        text-indent:-.25in;}
    18601857@list l20:level9
    1861         {mso-level-number-format:roman-lower;
    1862         mso-level-tab-stop:none;
    1863         mso-level-number-position:right;
    1864         margin-left:4.25in;
    1865         text-indent:-9.0pt;}
     1858        {mso-level-tab-stop:4.5in;
     1859        mso-level-number-position:left;
     1860        text-indent:-.25in;}
    18661861@list l21
    1867         {mso-list-id:1602683002;
    1868         mso-list-type:hybrid;
    1869         mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1870 @list l21:level1
    1871         {mso-level-tab-stop:none;
    1872         mso-level-number-position:left;
    1873         text-indent:-.25in;}
    1874 @list l21:level2
    1875         {mso-level-number-format:alpha-lower;
    1876         mso-level-tab-stop:none;
    1877         mso-level-number-position:left;
    1878         text-indent:-.25in;}
    1879 @list l21:level3
    1880         {mso-level-tab-stop:1.5in;
    1881         mso-level-number-position:left;
    1882         text-indent:-.25in;}
    1883 @list l21:level4
    1884         {mso-level-tab-stop:2.0in;
    1885         mso-level-number-position:left;
    1886         text-indent:-.25in;}
    1887 @list l21:level5
    1888         {mso-level-tab-stop:2.5in;
    1889         mso-level-number-position:left;
    1890         text-indent:-.25in;}
    1891 @list l21:level6
    1892         {mso-level-tab-stop:3.0in;
    1893         mso-level-number-position:left;
    1894         text-indent:-.25in;}
    1895 @list l21:level7
    1896         {mso-level-tab-stop:3.5in;
    1897         mso-level-number-position:left;
    1898         text-indent:-.25in;}
    1899 @list l21:level8
    1900         {mso-level-tab-stop:4.0in;
    1901         mso-level-number-position:left;
    1902         text-indent:-.25in;}
    1903 @list l21:level9
    1904         {mso-level-tab-stop:4.5in;
    1905         mso-level-number-position:left;
    1906         text-indent:-.25in;}
    1907 @list l22
    19081862        {mso-list-id:1669404025;
    19091863        mso-list-type:hybrid;
    19101864        mso-list-template-ids:-1814001090 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1911 @list l22:level1
     1865@list l21:level1
    19121866        {mso-level-number-format:alpha-lower;
    19131867        mso-level-tab-stop:none;
     
    19161870        text-indent:-.25in;
    19171871        mso-ansi-font-weight:normal;}
     1872@list l21:level2
     1873        {mso-level-tab-stop:1.0in;
     1874        mso-level-number-position:left;
     1875        text-indent:-.25in;}
     1876@list l21:level3
     1877        {mso-level-tab-stop:112.5pt;
     1878        mso-level-number-position:left;
     1879        margin-left:112.5pt;
     1880        text-indent:-.25in;}
     1881@list l21:level4
     1882        {mso-level-tab-stop:2.0in;
     1883        mso-level-number-position:left;
     1884        text-indent:-.25in;}
     1885@list l21:level5
     1886        {mso-level-tab-stop:2.5in;
     1887        mso-level-number-position:left;
     1888        text-indent:-.25in;}
     1889@list l21:level6
     1890        {mso-level-tab-stop:3.0in;
     1891        mso-level-number-position:left;
     1892        text-indent:-.25in;}
     1893@list l21:level7
     1894        {mso-level-tab-stop:3.5in;
     1895        mso-level-number-position:left;
     1896        text-indent:-.25in;}
     1897@list l21:level8
     1898        {mso-level-tab-stop:4.0in;
     1899        mso-level-number-position:left;
     1900        text-indent:-.25in;}
     1901@list l21:level9
     1902        {mso-level-tab-stop:4.5in;
     1903        mso-level-number-position:left;
     1904        text-indent:-.25in;}
     1905@list l22
     1906        {mso-list-id:1753089587;
     1907        mso-list-template-ids:1555050902;}
     1908@list l22:level1
     1909        {mso-level-tab-stop:none;
     1910        mso-level-number-position:left;
     1911        text-indent:-.25in;}
    19181912@list l22:level2
    19191913        {mso-level-tab-stop:1.0in;
     
    19211915        text-indent:-.25in;}
    19221916@list l22:level3
    1923         {mso-level-tab-stop:112.5pt;
    1924         mso-level-number-position:left;
    1925         margin-left:112.5pt;
     1917        {mso-level-tab-stop:1.5in;
     1918        mso-level-number-position:left;
    19261919        text-indent:-.25in;}
    19271920@list l22:level4
     
    19501943        text-indent:-.25in;}
    19511944@list l23
    1952         {mso-list-id:1753089587;
    1953         mso-list-template-ids:1555050902;}
    1954 @list l23:level1
    1955         {mso-level-tab-stop:none;
    1956         mso-level-number-position:left;
    1957         text-indent:-.25in;}
    1958 @list l23:level2
    1959         {mso-level-tab-stop:1.0in;
    1960         mso-level-number-position:left;
    1961         text-indent:-.25in;}
    1962 @list l23:level3
    1963         {mso-level-tab-stop:1.5in;
    1964         mso-level-number-position:left;
    1965         text-indent:-.25in;}
    1966 @list l23:level4
    1967         {mso-level-tab-stop:2.0in;
    1968         mso-level-number-position:left;
    1969         text-indent:-.25in;}
    1970 @list l23:level5
    1971         {mso-level-tab-stop:2.5in;
    1972         mso-level-number-position:left;
    1973         text-indent:-.25in;}
    1974 @list l23:level6
    1975         {mso-level-tab-stop:3.0in;
    1976         mso-level-number-position:left;
    1977         text-indent:-.25in;}
    1978 @list l23:level7
    1979         {mso-level-tab-stop:3.5in;
    1980         mso-level-number-position:left;
    1981         text-indent:-.25in;}
    1982 @list l23:level8
    1983         {mso-level-tab-stop:4.0in;
    1984         mso-level-number-position:left;
    1985         text-indent:-.25in;}
    1986 @list l23:level9
    1987         {mso-level-tab-stop:4.5in;
    1988         mso-level-number-position:left;
    1989         text-indent:-.25in;}
    1990 @list l24
    19911945        {mso-list-id:1773695911;
    19921946        mso-list-type:hybrid;
    19931947        mso-list-template-ids:-1704541642 595615172 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1994 @list l24:level1
     1948@list l23:level1
    19951949        {mso-level-tab-stop:none;
    19961950        mso-level-number-position:left;
    19971951        margin-left:.75in;
    19981952        text-indent:-.25in;}
    1999 @list l24:level2
     1953@list l23:level2
    20001954        {mso-level-number-format:alpha-lower;
    20011955        mso-level-tab-stop:none;
     
    20031957        margin-left:1.25in;
    20041958        text-indent:-.25in;}
    2005 @list l24:level3
     1959@list l23:level3
    20061960        {mso-level-number-format:roman-lower;
    20071961        mso-level-tab-stop:none;
     
    20091963        margin-left:1.75in;
    20101964        text-indent:-9.0pt;}
    2011 @list l24:level4
     1965@list l23:level4
    20121966        {mso-level-tab-stop:none;
    20131967        mso-level-number-position:left;
    20141968        margin-left:2.25in;
    20151969        text-indent:-.25in;}
    2016 @list l24:level5
     1970@list l23:level5
    20171971        {mso-level-number-format:alpha-lower;
    20181972        mso-level-tab-stop:none;
     
    20201974        margin-left:2.75in;
    20211975        text-indent:-.25in;}
    2022 @list l24:level6
     1976@list l23:level6
    20231977        {mso-level-number-format:roman-lower;
    20241978        mso-level-tab-stop:none;
     
    20261980        margin-left:3.25in;
    20271981        text-indent:-9.0pt;}
    2028 @list l24:level7
     1982@list l23:level7
    20291983        {mso-level-tab-stop:none;
    20301984        mso-level-number-position:left;
    20311985        margin-left:3.75in;
    20321986        text-indent:-.25in;}
    2033 @list l24:level8
     1987@list l23:level8
    20341988        {mso-level-number-format:alpha-lower;
    20351989        mso-level-tab-stop:none;
     
    20371991        margin-left:4.25in;
    20381992        text-indent:-.25in;}
    2039 @list l24:level9
     1993@list l23:level9
    20401994        {mso-level-number-format:roman-lower;
    20411995        mso-level-tab-stop:none;
     
    20431997        margin-left:4.75in;
    20441998        text-indent:-9.0pt;}
    2045 @list l25
     1999@list l24
    20462000        {mso-list-id:2029942403;
    20472001        mso-list-template-ids:1555050902;}
    2048 @list l25:level1
     2002@list l24:level1
    20492003        {mso-level-tab-stop:none;
    20502004        mso-level-number-position:left;
    20512005        text-indent:-.25in;}
    2052 @list l25:level2
     2006@list l24:level2
    20532007        {mso-level-tab-stop:1.0in;
    20542008        mso-level-number-position:left;
    20552009        text-indent:-.25in;}
    2056 @list l25:level3
     2010@list l24:level3
    20572011        {mso-level-tab-stop:1.5in;
    20582012        mso-level-number-position:left;
    20592013        text-indent:-.25in;}
    2060 @list l25:level4
     2014@list l24:level4
    20612015        {mso-level-tab-stop:2.0in;
    20622016        mso-level-number-position:left;
    20632017        text-indent:-.25in;}
    2064 @list l25:level5
     2018@list l24:level5
    20652019        {mso-level-tab-stop:2.5in;
    20662020        mso-level-number-position:left;
    20672021        text-indent:-.25in;}
    2068 @list l25:level6
     2022@list l24:level6
    20692023        {mso-level-tab-stop:3.0in;
    20702024        mso-level-number-position:left;
    20712025        text-indent:-.25in;}
    2072 @list l25:level7
     2026@list l24:level7
    20732027        {mso-level-tab-stop:3.5in;
    20742028        mso-level-number-position:left;
    20752029        text-indent:-.25in;}
    2076 @list l25:level8
     2030@list l24:level8
    20772031        {mso-level-tab-stop:4.0in;
    20782032        mso-level-number-position:left;
    20792033        text-indent:-.25in;}
    2080 @list l25:level9
     2034@list l24:level9
    20812035        {mso-level-tab-stop:4.5in;
    20822036        mso-level-number-position:left;
    20832037        text-indent:-.25in;}
    2084 @list l26
     2038@list l25
    20852039        {mso-list-id:2095858496;
    20862040        mso-list-type:hybrid;
    20872041        mso-list-template-ids:-2088890812 709683864 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     2042@list l25:level1
     2043        {mso-level-tab-stop:none;
     2044        mso-level-number-position:left;
     2045        text-indent:-.25in;}
     2046@list l25:level2
     2047        {mso-level-tab-stop:1.0in;
     2048        mso-level-number-position:left;
     2049        text-indent:-.25in;}
     2050@list l25:level3
     2051        {mso-level-tab-stop:1.5in;
     2052        mso-level-number-position:left;
     2053        text-indent:-.25in;}
     2054@list l25:level4
     2055        {mso-level-tab-stop:2.0in;
     2056        mso-level-number-position:left;
     2057        text-indent:-.25in;}
     2058@list l25:level5
     2059        {mso-level-tab-stop:2.5in;
     2060        mso-level-number-position:left;
     2061        text-indent:-.25in;}
     2062@list l25:level6
     2063        {mso-level-tab-stop:3.0in;
     2064        mso-level-number-position:left;
     2065        text-indent:-.25in;}
     2066@list l25:level7
     2067        {mso-level-tab-stop:3.5in;
     2068        mso-level-number-position:left;
     2069        text-indent:-.25in;}
     2070@list l25:level8
     2071        {mso-level-tab-stop:4.0in;
     2072        mso-level-number-position:left;
     2073        text-indent:-.25in;}
     2074@list l25:level9
     2075        {mso-level-tab-stop:4.5in;
     2076        mso-level-number-position:left;
     2077        text-indent:-.25in;}
     2078@list l26
     2079        {mso-list-id:2114591880;
     2080        mso-list-template-ids:-445226636;}
    20882081@list l26:level1
    20892082        {mso-level-tab-stop:none;
     
    20912084        text-indent:-.25in;}
    20922085@list l26:level2
    2093         {mso-level-tab-stop:1.0in;
     2086        {mso-level-number-format:alpha-lower;
     2087        mso-level-tab-stop:1.0in;
    20942088        mso-level-number-position:left;
    20952089        text-indent:-.25in;}
     
    20992093        text-indent:-.25in;}
    21002094@list l26:level4
    2101         {mso-level-tab-stop:2.0in;
     2095        {mso-level-number-format:alpha-lower;
     2096        mso-level-tab-stop:2.0in;
    21022097        mso-level-number-position:left;
    21032098        text-indent:-.25in;}
     
    21192114        text-indent:-.25in;}
    21202115@list l26:level9
    2121         {mso-level-tab-stop:4.5in;
    2122         mso-level-number-position:left;
    2123         text-indent:-.25in;}
    2124 @list l27
    2125         {mso-list-id:2114591880;
    2126         mso-list-template-ids:-445226636;}
    2127 @list l27:level1
    2128         {mso-level-tab-stop:none;
    2129         mso-level-number-position:left;
    2130         text-indent:-.25in;}
    2131 @list l27:level2
    2132         {mso-level-number-format:alpha-lower;
    2133         mso-level-tab-stop:1.0in;
    2134         mso-level-number-position:left;
    2135         text-indent:-.25in;}
    2136 @list l27:level3
    2137         {mso-level-tab-stop:1.5in;
    2138         mso-level-number-position:left;
    2139         text-indent:-.25in;}
    2140 @list l27:level4
    2141         {mso-level-number-format:alpha-lower;
    2142         mso-level-tab-stop:2.0in;
    2143         mso-level-number-position:left;
    2144         text-indent:-.25in;}
    2145 @list l27:level5
    2146         {mso-level-tab-stop:2.5in;
    2147         mso-level-number-position:left;
    2148         text-indent:-.25in;}
    2149 @list l27:level6
    2150         {mso-level-tab-stop:3.0in;
    2151         mso-level-number-position:left;
    2152         text-indent:-.25in;}
    2153 @list l27:level7
    2154         {mso-level-tab-stop:3.5in;
    2155         mso-level-number-position:left;
    2156         text-indent:-.25in;}
    2157 @list l27:level8
    2158         {mso-level-tab-stop:4.0in;
    2159         mso-level-number-position:left;
    2160         text-indent:-.25in;}
    2161 @list l27:level9
    21622116        {mso-level-tab-stop:4.5in;
    21632117        mso-level-number-position:left;
     
    22792233<p class=MsoNormal><strong>Synchrotron X-ray powder pattern Rietveld refinement<o:p></o:p></strong></p>
    22802234
    2281 <p class=MsoNormal><strong><a href="Charge%20Flipping%20in%20GSAS.htm"><span
    2282 style='font-weight:normal'>Charge flipping structure solution</span></a>
    2283 (future)<o:p></o:p></strong></p>
     2235<p class=MsoNormal><strong><span style='font-weight:normal'>Charge flipping
     2236structure solution</span> &#8211; <a href="Charge%20Flipping%20in%20GSAS.htm"><span
     2237class=SpellE><span style='font-weight:normal'>jadarite</span></span></a> &amp; <a
     2238href="Charge%20Flipping%20-%20sucrose.htm"><span style='font-weight:normal'>sucrose</span></a><o:p></o:p></strong></p>
     2239
     2240<p class=MsoNormal><strong><o:p>&nbsp;</o:p></strong></p>
    22842241
    22852242<div class=MsoNormal align=center style='text-align:center'><span
     
    23162273as outlined below: <o:p></o:p></span></p>
    23172274
    2318 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
     2275<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo1'><![if !supportLists]><span
    23192276style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    23202277style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     
    23222279
    23232280<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2324 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2281auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    23252282style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    23262283style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    23352292
    23362293<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2337 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2294auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    23382295style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    23392296style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    23462303
    23472304<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2348 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2305auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    23492306style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    23502307style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    23562313
    23572314<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2358 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2315auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    23592316style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    23602317style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    23652322
    23662323<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2367 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2324auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    23682325style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    23692326style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    23742331GSAS-II; useful for escaping from GSAS-II if needed.</span></p>
    23752332
    2376 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><b
     2333<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo1'><![if !supportLists]><b
    23772334style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    23782335style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    23812338
    23822339<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2383 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2340auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    23842341style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    23852342style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    23942351
    23952352<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2396 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2353auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    23972354style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    23982355style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24032360
    24042361<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2405 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2362auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24062363style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    24072364style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24132370
    24142371<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2415 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2372auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24162373style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    24172374style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24232380
    24242381<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2425 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2382auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24262383style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    24272384style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24362393
    24372394<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2438 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2395auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24392396style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    24402397style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24442401
    24452402<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2446 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2403auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24472404style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    24482405style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24522409
    24532410<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2454 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2411auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24552412style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    24562413style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24582415item from the data tree. A dialog box with a list of choices is presented.</p>
    24592416
    2460 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
     2417<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo1'><![if !supportLists]><span
    24612418style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    24622419style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     
    24642421
    24652422<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2466 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2423auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24672424style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    24682425style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24742431
    24752432<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2476 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2433auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24772434style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    24782435style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    24942451
    24952452<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2496 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2453auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    24972454style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    24982455style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    25032460
    25042461<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2505 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2462auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    25062463style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    25072464style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    25102467normal'><a href="#Controls">Controls</a></b> data tree item.</p>
    25112468
    2512 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
     2469<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo1'><![if !supportLists]><span
    25132470style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    25142471style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     
    25192476
    25202477<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2521 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2478auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    25222479style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    25232480style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    25252482
    25262483<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2527 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2484auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    25282485style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    25292486style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    25392496
    25402497<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2541 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2498auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    25422499style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    25432500style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    25532510
    25542511<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2555 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2512auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    25562513style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    25572514style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    25682525
    25692526<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2570 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2527auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    25712528style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    25722529style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    25832540
    25842541<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2585 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2542auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    25862543style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    25872544style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    25912548
    25922549<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2593 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b
     2550auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><b
    25942551style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    25952552style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26002557
    26012558<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2602 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2559auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26032560style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    26042561style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26152572
    26162573<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2617 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2574auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26182575style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    26192576style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26282585
    26292586<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2630 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2587auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26312588style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    26322589style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26412598
    26422599<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2643 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2600auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26442601style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    26452602style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    26502607
    26512608<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2652 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b
     2609auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><b
    26532610style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    26542611style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26592616
    26602617<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2661 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2618auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26622619style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    26632620style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26712628
    26722629<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2673 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2630auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26742631style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    26752632style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26832640
    26842641<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2685 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2642auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26862643style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    26872644style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26952652
    26962653<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    2697 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2654auto;text-indent:-.25in;mso-list:l13 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26982655style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    26992656style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    27052662the file.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    27062663
    2707 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
     2664<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo1'><![if !supportLists]><span
    27082665style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    27092666style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     
    27112668
    27122669<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2713 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2670auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    27142671style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    27152672style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    27182675
    27192676<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2720 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2677auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    27212678style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    27222679style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    27272684
    27282685<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2729 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2686auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    27302687style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    27312688style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    27342691
    27352692<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2736 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2693auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    27372694style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    27382695style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    27442701
    27452702<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2746 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2703auto;text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    27472704style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    27482705style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    27512708
    27522709<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    2753 text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
     2710text-indent:-.25in;mso-list:l13 level2 lfo1'><![if !supportLists]><span
    27542711style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    27552712style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    28142771<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    28152772
    2816 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
     2773<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l17 level1 lfo2'><![if !supportLists]><span
    28172774style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    28182775style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    28262783Hessian&#8217; for routine work.<o:p></o:p></span></p>
    28272784
    2828 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
     2785<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo2'><![if !supportLists]><span
    28292786style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    28302787style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    28362793to 1.0.<o:p></o:p></span></p>
    28372794
    2838 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
     2795<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo2'><![if !supportLists]><span
    28392796style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    28402797style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    28482805performance.<o:p></o:p></span></p>
    28492806
    2850 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
     2807<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo2'><![if !supportLists]><span
    28512808style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    28522809style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    28602817cycles.<o:p></o:p></span></p>
    28612818
    2862 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
     2819<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l17 level1 lfo2'><![if !supportLists]><span
    28632820style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    28642821style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    28922849<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    28932850
    2894 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span
     2851<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l20 level1 lfo3'><![if !supportLists]><span
    28952852style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    28962853style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2897 style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
    2898 parameter types you wish to constrain. Each will have the same possibilities in
    2899 the &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;</b> menu.<o:p></o:p></span></p>
    2900 
    2901 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span
     2854style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the parameter
     2855types you wish to constrain. Each will have the same possibilities in the
     2856&#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;</b> menu.<o:p></o:p></span></p>
     2857
     2858<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l20 level1 lfo3'><![if !supportLists]><span
    29022859style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    29032860style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    29062863
    29072864<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2908 auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
     2865auto;text-indent:-.25in;mso-list:l20 level2 lfo3'><![if !supportLists]><span
    29092866style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    29102867style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    29242881
    29252882<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2926 auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
     2883auto;text-indent:-.25in;mso-list:l20 level2 lfo3'><![if !supportLists]><span
    29272884style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    29282885style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    29432900
    29442901<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2945 auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
     2902auto;text-indent:-.25in;mso-list:l20 level2 lfo3'><![if !supportLists]><span
    29462903style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    29472904style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    29572914M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+&#8230;=C; the
    29582915multipliers M1, <span class=GramE>M2, &#8230;</span> and C can be changed via
    2959 the &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a constraint.
    2960 A Delete button can be used to remove it.<o:p></o:p></span></p>
     2916the &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a
     2917constraint. A Delete button can be used to remove it.<o:p></o:p></span></p>
    29612918
    29622919<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    2963 text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
     2920text-indent:-.25in;mso-list:l20 level2 lfo3'><![if !supportLists]><span
    29642921style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    29652922style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    29772934<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    29782935window shows the restraints to be used in a refinement. It is organized into
    2979 several tabbed pages, one page for each type of restraint. Restraints are developed
    2980 for an individual phase and act as additional observations to be
     2936several tabbed pages, one page for each type of restraint. Restraints are
     2937developed for an individual phase and act as additional observations to be
    29812938&#8220;fitted&#8221; during the refinement.<o:p></o:p></span></p>
    29822939
    29832940<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    29842941
    2985 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     2942<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l11 level1 lfo4'><![if !supportLists]><span
    29862943style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    29872944style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    29902947&#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;</b> menu.<o:p></o:p></span></p>
    29912948
    2992 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     2949<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo4'><![if !supportLists]><span
    29932950style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    29942951style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    29982955Default value for the weight factor is 1.0.<o:p></o:p></span></p>
    29992956
    3000 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     2957<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo4'><![if !supportLists]><span
    30012958style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    30022959style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30042961use the restraints in subsequent refinements. Default is to use the restraints.<o:p></o:p></span></p>
    30052962
    3006 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     2963<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo4'><![if !supportLists]><span
    30072964style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    30082965style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30102967range used to find the bonds/angles that meet your criteria for restraint.<o:p></o:p></span></p>
    30112968
    3012 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     2969<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo4'><![if !supportLists]><span
    30132970style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    30142971style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30212978by the weight factor).<o:p></o:p></span></p>
    30222979
    3023 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
     2980<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo4'><![if !supportLists]><span
    30242981style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    30252982style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    30292986
    30302987<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3031 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     2988auto;text-indent:-.25in;mso-list:l11 level2 lfo4'><![if !supportLists]><span
    30322989style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    30332990style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    30392996
    30402997<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3041 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     2998auto;text-indent:-.25in;mso-list:l11 level2 lfo4'><![if !supportLists]><span
    30422999style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    30433000style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    30503007
    30513008<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3052 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3009auto;text-indent:-.25in;mso-list:l11 level2 lfo4'><![if !supportLists]><span
    30533010style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    30543011style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    30613018
    30623019<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3063 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3020auto;text-indent:-.25in;mso-list:l11 level2 lfo4'><![if !supportLists]><span
    30643021style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    30653022style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    30813038
    30823039<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3083 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3040auto;text-indent:-.25in;mso-list:l11 level2 lfo4'><![if !supportLists]><span
    30843041style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    30853042style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    30903047
    30913048<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3092 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3049auto;text-indent:-.25in;mso-list:l11 level2 lfo4'><![if !supportLists]><span
    30933050style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    30943051style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    31003057
    31013058<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    3102 text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
     3059text-indent:-.25in;mso-list:l11 level2 lfo4'><![if !supportLists]><span
    31033060style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    31043061style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    31213078<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    31223079
    3123 <h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l24 level1 lfo25'><![if !supportLists]><span
     3080<h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l23 level1 lfo5'><![if !supportLists]><span
    31243081style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    31253082normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span
     
    31273084style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a row</span><span
    31283085style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3129 normal;mso-bidi-font-weight:bold'> &#8211; this will display the
    3130 variance-covariance matrix for the refinement with that data set.<o:p></o:p></span></h5>
    3131 
    3132 <h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l24 level1 lfo25'><![if !supportLists]><span
     3086normal;mso-bidi-font-weight:bold'> &#8211; this will display the variance-covariance
     3087matrix for the refinement with that data set.<o:p></o:p></span></h5>
     3088
     3089<h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l23 level1 lfo5'><![if !supportLists]><span
    31333090style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    31343091normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span
     
    31403097are also shown.<o:p></o:p></span></h5>
    31413098
    3142 <h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l24 level1 lfo25'><![if !supportLists]><span
     3099<h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l23 level1 lfo5'><![if !supportLists]><span
    31433100style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    31443101normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span
     
    31503107normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
    31513108
    3152 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l24 level2 lfo25'><![if !supportLists]><span
     3109<h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l23 level2 lfo5'><![if !supportLists]><span
    31533110style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    31543111normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
     
    31823139style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
    31833140
    3184 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l25 level1 lfo5'><span
     3141<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l24 level1 lfo6'><span
    31853142style='mso-bookmark:Comments'><![if !supportLists]><span style='mso-fareast-font-family:
    31863143"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    31893146
    31903147<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    3191 text-indent:-.25in;mso-list:l22 level1 lfo6'><span style='mso-bookmark:Comments'><![if !supportLists]><span
     3148text-indent:-.25in;mso-list:l21 level1 lfo7'><span style='mso-bookmark:Comments'><![if !supportLists]><span
    31923149style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    31933150style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    32263183<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    32273184
    3228 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span
     3185<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo8'><![if !supportLists]><span
    32293186style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    32303187style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    32373194new value.<o:p></o:p></span></p>
    32383195
    3239 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span
     3196<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo8'><![if !supportLists]><span
    32403197style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    32413198style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3242 style='mso-fareast-font-family:"Times New Roman"'>Modify the values of
    3243 &#8216;changed&#8217;; this can be done on the plot by dragging the limit bars
    3244 (left &#8211; vertical green dashed line, right &#8211; vertical red dashed
    3245 line) into position. A left or right mouse click on a data point on the plot
    3246 will set the associated limit. In either case the appropriate value on the
    3247 &#8216;changed&#8217; row will be updated immediately.<o:p></o:p></span></p>
    3248 
    3249 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span
     3199style='mso-fareast-font-family:"Times New Roman"'>Modify the values of &#8216;changed&#8217;;
     3200this can be done on the plot by dragging the limit bars (left &#8211; vertical
     3201green dashed line, right &#8211; vertical red dashed line) into position. A
     3202left or right mouse click on a data point on the plot will set the associated
     3203limit. In either case the appropriate value on the &#8216;changed&#8217; row
     3204will be updated immediately.<o:p></o:p></span></p>
     3205
     3206<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo8'><![if !supportLists]><span
    32503207style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    32513208style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    32543211
    32553212<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    3256 text-indent:-.25in;mso-list:l4 level2 lfo7;tab-stops:list 1.0in'><![if !supportLists]><span
     3213text-indent:-.25in;mso-list:l4 level2 lfo8;tab-stops:list 1.0in'><![if !supportLists]><span
    32573214style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    32583215style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    32783235&#8216;cosine&#8217;, &#8216;<span class=SpellE><span class=GramE>lin</span></span>
    32793236interpolate&#8217;, &#8216;inv interpolate&#8217; &amp; &#8216;log
    3280 interpolate&#8217;). The latter three select fixed points with spacing that is equal,
    3281 inversely equal or equal on a log scale of the x-coordinate. The set of
     3237interpolate&#8217;). The latter three select fixed points with spacing that is
     3238equal, inversely equal or equal on a log scale of the x-coordinate. The set of
    32823239magnitudes at each point then comprise the background variables. All are
    32833240refined when refine is selected.<o:p></o:p></span></p>
     
    33333290
    33343291<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3).
    3335 A set of individual Bragg peaks using the pseudo-Voigt profile function as
    3336 their shapes. Their parameters are &#8216;<span class=SpellE>pos</span>&#8217;,
     3292A set of individual Bragg peaks using the pseudo-Voigt profile function as their
     3293shapes. Their parameters are &#8216;<span class=SpellE>pos</span>&#8217;,
    33373294&#8217;<span class=SpellE>int</span>&#8217;, &#8216;sig&#8217; &amp;
    33383295&#8216;gam&#8217;; each can be selected for refinement. The default values for
     
    33423299<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
    33433300
    3344 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
     3301<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l22 level1 lfo9'><![if !supportLists]><span
    33453302style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    33463303style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    33493306
    33503307<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3351 auto;text-indent:-.25in;mso-list:l3 level1 lfo9'><![if !supportLists]><span
     3308auto;text-indent:-.25in;mso-list:l3 level1 lfo10'><![if !supportLists]><span
    33523309style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    33533310style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    33543311style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    3355 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the background
    3356 parameters shown to other selected powder patterns. If used, a dialog box (Copy
    3357 Parameters) will appear showing the list of available powder patterns, you can
    3358 copy the background parameters to any or all of them; select &#8216;All&#8217;
    3359 to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    3360 &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
    3361 
    3362 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3363 auto;text-indent:-.25in;mso-list:l3 level1 lfo9'><![if !supportLists]><span
     3312style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
     3313background parameters shown to other selected powder patterns. If used, a
     3314dialog box (Copy Parameters) will appear showing the list of available powder
     3315patterns, you can copy the background parameters to any or all of them; select
     3316&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
     3317do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     3318
     3319<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3320auto;text-indent:-.25in;mso-list:l3 level1 lfo10'><![if !supportLists]><span
    33643321style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    33653322style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    33733330&#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
    33743331
    3375 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
     3332<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l22 level1 lfo9'><![if !supportLists]><span
    33763333style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    33773334style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    33793336Background function from the pull down tab.<o:p></o:p></span></p>
    33803337
    3381 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
     3338<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l22 level1 lfo9'><![if !supportLists]><span
    33823339style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    33833340style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    33853342refine the background coefficients.<o:p></o:p></span></p>
    33863343
    3387 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
     3344<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l22 level1 lfo9'><![if !supportLists]><span
    33883345style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    33893346style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    33913348background coefficients to be used (1-36).<o:p></o:p></span></p>
    33923349
    3393 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
     3350<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l22 level1 lfo9'><![if !supportLists]><span
    33943351style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    33953352style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    33983355mouse elsewhere in the Background window. This will set the new value.<o:p></o:p></span></p>
    33993356
    3400 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
     3357<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l22 level1 lfo9'><![if !supportLists]><span
    34013358style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    34023359style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    34073364with the &#8216;A&#8217; coefficients.<o:p></o:p></span></p>
    34083365
    3409 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l23 level1 lfo8'><![if !supportLists]><span
     3366<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l22 level1 lfo9'><![if !supportLists]><span
    34103367style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    34113368style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    34223379window shows the instrument parameters for the selected powder data set. The
    34233380plot window shows the corresponding resolution curves. Solid lines are for the
    3424 default values (in parentheses), dashed lines from the refined values and &#8216;+&#8217;
    3425 for individual entries in the &#8216;<span class=SpellE><span style='color:
    3426 #0070C0'><a href="#Peak_List">Peak_List</a></span></span></span></p>
    3427 
    3428 <span style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
    3429 "Times New Roman";color:#0070C0;mso-ansi-language:EN-US;mso-fareast-language:
    3430 EN-US;mso-bidi-language:AR-SA'>&#8217;</span><span style='font-size:12.0pt;
    3431 font-family:"Times New Roman","serif";mso-fareast-font-family:"Times New Roman";
    3432 mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA'>.<o:p></o:p></span>
     3381default values (in parentheses), dashed lines from the refined values and
     3382&#8216;+&#8217; for individual entries in the &#8216;<span class=SpellE><span
     3383style='color:#0070C0'><a href="#Peak_List">Peak_List</a></span></span></span></p>
     3384
     3385<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     3386color:#0070C0'><a href="#Peak_List"><span style='color:#0070C0;text-decoration:
     3387none;text-underline:none'>&#8217;</span><span style='color:windowtext;
     3388text-decoration:none;text-underline:none'>. <o:p></o:p></span></a></span></p>
    34333389
    34343390<h5><span style='mso-fareast-font-family:"Times New Roman"'><a href="#Peak_List"><span
    3435 style='color:#4F4FFF;text-decoration:none;text-underline:none'>What can I do
    3436 here?</span><span style='color:#00B0F0;text-decoration:none;text-underline:
    3437 none'><o:p></o:p></span></a></span></h5>
    3438 
    3439 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l10 level1 lfo10'><span
     3391style='color:#4F4FFF;text-decoration:none;text-underline:none'><span
     3392style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>What
     3393can I do here?</span></span><span style='mso-fareast-font-family:"Times New Roman";
     3394mso-fareast-theme-font:minor-fareast;color:#00B0F0;text-decoration:none;
     3395text-underline:none'><o:p></o:p></span></a></span></h5>
     3396
     3397<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l9 level1 lfo11'><span
    34403398style='mso-fareast-font-family:"Times New Roman"'><a href="#Peak_List"><![if !supportLists]><span
    34413399style='color:windowtext;text-decoration:none;text-underline:none'><span
    34423400style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    34433401</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3444 none;text-underline:none'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217;
    3445 &#8211;<o:p></o:p></span></a></span></p>
    3446 
    3447 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3448 auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3402none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>Menu
     3403&#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211;</span><o:p></o:p></span></a></span></p>
     3404
     3405<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3406auto;text-indent:-.25in;mso-list:l18 level2 lfo12;tab-stops:list 1.0in'><b
    34493407style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
    34503408href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     
    34523410style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    34533411</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3454 none;text-underline:none'>Load profile&#8230; </span><span style='color:windowtext;
    3455 font-weight:normal;text-decoration:none;text-underline:none'>- loads a GSAS-II
    3456 instrument parameter file (<span class=SpellE>name.instprm</span>), replacing
    3457 the existing instrument parameter values. All refinement flags are unset.</span><span
    3458 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></b></p>
    3459 
    3460 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3461 auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3412none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>Load
     3413profile&#8230; <span style='font-weight:normal'>- loads a GSAS-II instrument
     3414parameter file (<span class=SpellE>name.instprm</span>), replacing the existing
     3415instrument parameter values. All refinement flags are unset.</span></span><o:p></o:p></span></a></span></b></p>
     3416
     3417<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3418auto;text-indent:-.25in;mso-list:l18 level2 lfo12;tab-stops:list 1.0in'><b
    34623419style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
    34633420href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     
    34653422style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    34663423</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3467 none;text-underline:none'>Save profile&#8230; - </span><span style='color:windowtext;
    3468 font-weight:normal;text-decoration:none;text-underline:none'>saves the current
    3469 instrument parameter values in a simple text file (<span class=SpellE>name.instprm</span>);
     3424none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>Save
     3425profile&#8230; - <span style='font-weight:normal'>saves the current instrument
     3426parameter values in a simple text file (<span class=SpellE>name.instprm</span>);
    34703427you will be prompted for the file name &#8211; do not change the extension.
    34713428This file may be edited but heed the warning to not change the parameter names,
    34723429the order of the parameter records or add new parameter records as this will
    34733430invalidate the file. You may only change the numeric values if necessary. You
    3474 can change or add comment records (begins with &#8216;#&#8217;).</span><span
    3475 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></b></p>
    3476 
    3477 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3478 auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3431can change or add comment records (begins with &#8216;#&#8217;).</span></span><o:p></o:p></span></a></span></b></p>
     3432
     3433<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3434auto;text-indent:-.25in;mso-list:l18 level2 lfo12;tab-stops:list 1.0in'><b
    34793435style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
    34803436href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     
    34823438style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    34833439</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3484 none;text-underline:none'>Reset profile </span><span style='color:windowtext;
    3485 font-weight:normal;text-decoration:none;text-underline:none'>&#8211; resets the
    3486 values for the instrument parameters to the default values shown in parentheses
    3487 for each entry.</span><span style='color:windowtext;text-decoration:none;
    3488 text-underline:none'><o:p></o:p></span></a></span></b></p>
    3489 
    3490 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3491 auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3440none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>Reset
     3441profile <span style='font-weight:normal'>&#8211; resets the values for the instrument
     3442parameters to the default values shown in parentheses for each entry.</span></span><o:p></o:p></span></a></span></b></p>
     3443
     3444<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3445auto;text-indent:-.25in;mso-list:l18 level2 lfo12;tab-stops:list 1.0in'><b
    34923446style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
    34933447href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     
    34953449style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    34963450</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3497 none;text-underline:none'>Copy</span><span style='color:windowtext;font-weight:
    3498 normal;text-decoration:none;text-underline:none'> &#8211; this copies the
    3499 instrument parameters shown to other selected powder patterns. If used, a dialog
    3500 box (Copy parameters) will appear showing the list of available powder
    3501 patterns, you can copy the instrument parameters to any or all of them; select
    3502 &#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
    3503 do the copy; &#8216;Cancel&#8217; to cancel the operation. The copy will only
    3504 work for instrument parameters that are commensurate with the one that is
    3505 shown, e.g. single radiation patterns will not be updated from K</span><sub><span
    3506 style='font-family:Symbol;color:windowtext;font-weight:normal;text-decoration:
    3507 none;text-underline:none'>a</span></sub><sub><span style='color:windowtext;
    3508 font-weight:normal;text-decoration:none;text-underline:none'>1</span></sub><span
    3509 style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
    3510 none'>/K</span><sub><span style='font-family:Symbol;color:windowtext;
    3511 font-weight:normal;text-decoration:none;text-underline:none'>a</span></sub><sub><span
    3512 style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
    3513 none'>2</span></sub><span style='color:windowtext;font-weight:normal;
    3514 text-decoration:none;text-underline:none'> ones.<o:p></o:p></span></a></span></b></p>
    3515 
    3516 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3517 auto;text-indent:-.25in;mso-list:l19 level2 lfo11;tab-stops:list 1.0in'><b
     3451none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>Copy<span
     3452style='font-weight:normal'> &#8211; this copies the instrument parameters shown
     3453to other selected powder patterns. If used, a dialog box (Copy parameters) will
     3454appear showing the list of available powder patterns, you can copy the
     3455instrument parameters to any or all of them; select &#8216;All&#8217; to copy
     3456them to all patterns. Then select &#8216;OK&#8217; to do the copy;
     3457&#8216;Cancel&#8217; to cancel the operation. The copy will only work for
     3458instrument parameters that are commensurate with the one that is shown, e.g.
     3459single radiation patterns will not be updated from K</span><sub><span
     3460style='font-family:Symbol;font-weight:normal'>a</span></sub><sub><span
     3461style='font-weight:normal'>1</span></sub><span style='font-weight:normal'>/K</span><sub><span
     3462style='font-family:Symbol;font-weight:normal'>a</span></sub><sub><span
     3463style='font-weight:normal'>2</span></sub><span style='font-weight:normal'>
     3464ones.</span></span></span><span style='color:windowtext;font-weight:normal;
     3465text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></b></p>
     3466
     3467<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3468auto;text-indent:-.25in;mso-list:l18 level2 lfo12;tab-stops:list 1.0in'><b
    35183469style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><a
    35193470href="#Peak_List"><![if !supportLists]><span style='color:windowtext;
     
    35213472style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    35223473</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3523 none;text-underline:none'>Copy flags </span><span style='color:windowtext;
    3524 font-weight:normal;text-decoration:none;text-underline:none'>- &#8211; this
    3525 copies the instrument parameter refinement flags shown to other selected powder
    3526 patterns. If used, a dialog box (Copy refinement flags) will appear showing the
    3527 list of available powder patterns, you can copy the instrument parameter
    3528 refinement flags to any or all of them; select &#8216;All&#8217; to copy them
    3529 to all patterns. Then select &#8216;OK&#8217; to do the copy;
    3530 &#8216;Cancel&#8217; to cancel the operation. The copy will only work for
    3531 instrument parameters that are commensurate with the one that is shown, e.g.
    3532 single radiation patterns will not be updated from K</span><sub><span
    3533 style='font-family:Symbol;color:windowtext;font-weight:normal;text-decoration:
    3534 none;text-underline:none'>a</span></sub><sub><span style='color:windowtext;
    3535 font-weight:normal;text-decoration:none;text-underline:none'>1</span></sub><span
    3536 style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
    3537 none'>/K</span><sub><span style='font-family:Symbol;color:windowtext;
    3538 font-weight:normal;text-decoration:none;text-underline:none'>a</span></sub><sub><span
    3539 style='color:windowtext;font-weight:normal;text-decoration:none;text-underline:
    3540 none'>2</span></sub><span style='color:windowtext;font-weight:normal;
    3541 text-decoration:none;text-underline:none'> ones.<o:p></o:p></span></a></span></b></p>
    3542 
    3543 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo10'><span
     3474none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>Copy
     3475flags <span style='font-weight:normal'>- &#8211; this copies the instrument
     3476parameter refinement flags shown to other selected powder patterns. If used, a
     3477dialog box (Copy refinement flags) will appear showing the list of available
     3478powder patterns, you can copy the instrument parameter refinement flags to any
     3479or all of them; select &#8216;All&#8217; to copy them to all patterns. Then
     3480select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to cancel the
     3481operation. The copy will only work for instrument parameters that are
     3482commensurate with the one that is shown, e.g. single radiation patterns will
     3483not be updated from K</span><sub><span style='font-family:Symbol;font-weight:
     3484normal'>a</span></sub><sub><span style='font-weight:normal'>1</span></sub><span
     3485style='font-weight:normal'>/K</span><sub><span style='font-family:Symbol;
     3486font-weight:normal'>a</span></sub><sub><span style='font-weight:normal'>2</span></sub><span
     3487style='font-weight:normal'> ones.</span></span></span><span style='color:windowtext;
     3488font-weight:normal;text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></b></p>
     3489
     3490<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo11'><span
    35443491style='mso-fareast-font-family:"Times New Roman"'><a href="#Peak_List"><![if !supportLists]><span
    35453492style='color:windowtext;text-decoration:none;text-underline:none'><span
    35463493style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    35473494</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3548 none;text-underline:none'>You can change any of the profile coefficients<o:p></o:p></span></a></span></p>
    3549 
    3550 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l10 level1 lfo10'><span
     3495none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>You
     3496can change any of the profile coefficients</span><o:p></o:p></span></a></span></p>
     3497
     3498<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l9 level1 lfo11'><span
    35513499style='mso-fareast-font-family:"Times New Roman"'><a href="#Peak_List"><![if !supportLists]><span
    35523500style='color:windowtext;text-decoration:none;text-underline:none'><span
    35533501style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    35543502</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3555 none;text-underline:none'>You can choose to refine any profile coefficients. <b
    3556 style='mso-bidi-font-weight:normal'>NB</b>: In certain circumstances some
    3557 choices are ignored e.g. Zero is not refined during peak fitting. Also some
    3558 choices may lead to unstable refinement, e.g. <span class=GramE>Lam</span>
    3559 refinement and lattice parameter refinement. Examine the &#8216;</span><span
    3560 style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast;
    3561 color:windowtext;text-decoration:none;text-underline:none'><span
    3562 style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><u><span
    3563 style='mso-fareast-font-family:"Times New Roman";color:blue'>Covariance&#8217;</span></u></span></span><span
    3564 style='color:windowtext;text-decoration:none;text-underline:none'> display for
    3565 highly correlated parameters.<o:p></o:p></span></a></span></p>
     3503none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'>You
     3504can choose to refine any profile coefficients. <b style='mso-bidi-font-weight:
     3505normal'>NB</b>: In certain circumstances some choices are ignored e.g. Zero is
     3506not refined during peak fitting. Also some choices may lead to unstable
     3507refinement, e.g. <span class=GramE>Lam</span> refinement and lattice parameter
     3508refinement. Examine the &#8216;<span style='mso-fareast-font-family:"Times New Roman";
     3509mso-fareast-theme-font:minor-fareast'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><u><span
     3510style='mso-fareast-font-family:"Times New Roman";color:blue'>Covariance&#8217;</span></u></span></span>
     3511display for highly correlated parameters.</span><o:p></o:p></span></a></span></p>
    35663512
    35673513<h4><a name="Sample_Parameters"></a><u><span style='mso-fareast-font-family:
    3568 "Times New Roman"'><a href="#Covariance"><span style='color:#4F81BD;mso-themecolor:
    3569 accent1'>Sample Parameters<o:p></o:p></span></a></span></u></h4>
     3514"Times New Roman"'><a href="#Peak_List"><span style='color:#4F81BD;mso-themecolor:
     3515accent1'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'>Sample
     3516Parameters</span><o:p></o:p></span></a></span></u></h4>
    35703517
    35713518<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
    35723519href="#Covariance"><span style='color:windowtext;text-decoration:none;
    3573 text-underline:none'>This window show the various sample dependent parameters
    3574 for this powder pattern. The presence of a refine button indicates which can be
    3575 refined while others are fixed. All values can be changed in this window. NB:
    3576 for powder data <span class=GramE>be</span> sure the correct instrument type is
    3577 selected (<b style='mso-bidi-font-weight:normal'>Debye-Scherrer</b> or <b
    3578 style='mso-bidi-font-weight:normal'>Bragg-Brentano</b>).<o:p></o:p></span></a></span></p>
     3520text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'>This
     3521window show the various sample dependent parameters for this powder pattern.
     3522The presence of a refine button indicates which can be refined while others are
     3523fixed. All values can be changed in this window. NB: for powder data <span
     3524class=GramE>be</span> sure the correct instrument type is selected (<b
     3525style='mso-bidi-font-weight:normal'>Debye-Scherrer</b> or <b style='mso-bidi-font-weight:
     3526normal'>Bragg-Brentano</b>).</span><o:p></o:p></span></a></span></p>
    35793527
    35803528<h5><a name="Powder_Peaks"></a><a href="#Covariance"><span style='mso-bookmark:
    3581 Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3582 color:#4F4FFF;text-decoration:none;text-underline:none'>What can I do here?</span></span><span
     3529Powder_Peaks'><span style='color:#4F4FFF;text-decoration:none;text-underline:
     3530none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3531style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span></span></span></span><span
    35833532style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    35843533color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    35853534none;text-underline:none'><o:p></o:p></span></span></a></h5>
    35863535
    3587 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo12'><span
     3536<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l7 level1 lfo13'><span
    35883537style='mso-bookmark:Powder_Peaks'></span><a href="#Covariance"><span
    35893538style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
     
    35913540bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>1.<span
    35923541style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3542style='color:#4F4FFF;text-decoration:none;text-underline:none'><span
     3543style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
    35933544style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3594 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>Menu
    3595 &#8216;</span></span><span style='mso-bookmark:Powder_Peaks'><span
    3596 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    3597 none;text-underline:none'>File&#8217;</span></span><span style='mso-bookmark:
    3598 Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3599 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3600 none;text-underline:none'> &#8211; <o:p></o:p></span></span></a></h5>
    3601 
    3602 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo12;
     3545normal;mso-bidi-font-weight:bold'>Menu &#8216;</span><span style='mso-fareast-font-family:
     3546"Times New Roman";color:windowtext'>File&#8217;</span><span style='mso-fareast-font-family:
     3547"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     3548bold'> &#8211; </span></span></span></span><span style='mso-bookmark:Powder_Peaks'><span
     3549style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3550normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3551
     3552<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l7 level2 lfo13;
    36033553tab-stops:list 1.0in'><span style='mso-bookmark:Powder_Peaks'></span><a
    36043554href="#Covariance"><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span
     
    36063556normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    36073557style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3608 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3609 color:windowtext;text-decoration:none;text-underline:none'>Load</span></span><span
     3558</span></span></span><![endif]><span style='color:#4F4FFF;text-decoration:none;
     3559text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3560style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Load</span><span
     3561style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3562normal;mso-bidi-font-weight:bold'> &#8211; this loads sample parameters from a
     3563previously saved .<span class=SpellE>samprm</span> file.</span></span></span></span><span
    36103564style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    36113565color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3612 none;text-underline:none'> &#8211; this loads sample parameters from a
    3613 previously saved .<span class=SpellE>samprm</span> file.<o:p></o:p></span></span></a></h5>
    3614 
    3615 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo12;
     3566none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3567
     3568<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l7 level2 lfo13;
    36163569tab-stops:list 1.0in'><span style='mso-bookmark:Powder_Peaks'></span><a
    36173570href="#Covariance"><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span
     
    36193572normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    36203573style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3621 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3622 color:windowtext;text-decoration:none;text-underline:none'>Save</span></span><span
     3574</span></span></span><![endif]><span style='color:#4F4FFF;text-decoration:none;
     3575text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3576style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span><span
     3577style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3578normal;mso-bidi-font-weight:bold'> &#8211; this saves the sample parameters to
     3579a file with the extension &#8217;.<span class=SpellE>samprm</span>&#8217;. A
     3580file dialog box will appear to ask for the file name.</span></span></span></span><span
    36233581style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    36243582color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3625 none;text-underline:none'> &#8211; this saves the sample parameters to a file
    3626 with the extension &#8217;.<span class=SpellE>samprm</span>&#8217;. A file
    3627 dialog box will appear to ask for the file name.<o:p></o:p></span></span></a></h5>
     3583none;text-underline:none'><o:p></o:p></span></span></a></h5>
    36283584
    36293585<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    3630 text-indent:-.25in;mso-list:l8 level2 lfo12;tab-stops:list 1.0in'><span
     3586text-indent:-.25in;mso-list:l7 level2 lfo13;tab-stops:list 1.0in'><span
    36313587style='mso-bookmark:Powder_Peaks'></span><a href="#Covariance"><span
    36323588style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
    36333589"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
    36343590style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3635 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3636 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    3637 none;text-underline:none'>Copy</span></b></span><span style='mso-bookmark:Powder_Peaks'><span
    3638 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    3639 none;text-underline:none'> &#8211; this copies the sample parameters shown to
    3640 other selected powder patterns. If used, a dialog box (Copy parameters) will
    3641 appear showing the list of available powder patterns, you can copy the sample
    3642 parameters to any or all of them; select &#8216;All&#8217; to copy them to all
    3643 patterns. Then select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to
    3644 cancel the operation. <o:p></o:p></span></span></a></p>
     3591</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3592none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><b
     3593style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
     3594style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
     3595sample parameters shown to other selected powder patterns. If used, a dialog
     3596box (Copy parameters) will appear showing the list of available powder
     3597patterns, you can copy the sample parameters to any or all of them; select
     3598&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
     3599do the copy; &#8216;Cancel&#8217; to cancel the operation. </span></span></span></span><span
     3600style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3601color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p>
    36453602
    36463603<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    3647 text-indent:-.25in;mso-list:l8 level2 lfo12;tab-stops:list 1.0in'><span
     3604text-indent:-.25in;mso-list:l7 level2 lfo13;tab-stops:list 1.0in'><span
    36483605style='mso-bookmark:Powder_Peaks'></span><a href="#Covariance"><span
    36493606style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
    36503607"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span
    36513608style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3652 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3653 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    3654 none;text-underline:none'>Copy flags</span></b></span><span style='mso-bookmark:
    3655 Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3656 color:windowtext;text-decoration:none;text-underline:none'> - &#8211; this
    3657 copies the sample parameter refinement flags shown to other selected powder
    3658 patterns. If used, a dialog box (Copy refinement flags) will appear showing the
    3659 list of available powder patterns, you can copy the sample parameter refinement
    3660 flags to any or all of them; select &#8216;All&#8217; to copy them to all
    3661 patterns. Then select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to
    3662 cancel the operation. <o:p></o:p></span></span></a></p>
     3609</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3610none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><b
     3611style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
     3612flags</span></b><span style='mso-fareast-font-family:"Times New Roman"'> -
     3613&#8211; this copies the sample parameter refinement flags shown to other
     3614selected powder patterns. If used, a dialog box (Copy refinement flags) will
     3615appear showing the list of available powder patterns, you can copy the sample
     3616parameter refinement flags to any or all of them; select &#8216;All&#8217; to
     3617copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
     3618&#8216;Cancel&#8217; to cancel the operation. </span></span></span></span><span
     3619style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3620color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p>
    36633621
    36643622<h4><span style='mso-bookmark:Powder_Peaks'><a name="_Ref350849079"></a><a
    36653623name="Peak_List"></a></span><a href="#Covariance"><span style='mso-bookmark:
    3666 Powder_Peaks'><span style='mso-bookmark:_Ref350849079'><span style='mso-fareast-font-family:
    3667 "Times New Roman";color:#4F81BD;mso-themecolor:accent1;text-decoration:none;
    3668 text-underline:none'>Peak List</span></span></span><span style='mso-fareast-font-family:
    3669 "Times New Roman";color:#4F81BD;mso-themecolor:accent1;text-decoration:none;
    3670 text-underline:none'><o:p></o:p></span></a></h4>
     3624Powder_Peaks'><span style='mso-bookmark:_Ref350849079'><span style='color:#4F81BD;
     3625mso-themecolor:accent1;text-decoration:none;text-underline:none'><span
     3626style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3627style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span></span></span></span><span
     3628style='mso-fareast-font-family:"Times New Roman";color:#4F81BD;mso-themecolor:
     3629accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></a></h4>
    36713630
    36723631<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
    36733632href="#Covariance"><span style='color:windowtext;text-decoration:none;
    3674 text-underline:none'>This window shows the list of peaks that will be used by
    3675 the peak fitting refinement. It is filled by picking peaks in the powder
    3676 pattern displayed in the GSASII Plots window as a sequence of &#8216;+&#8217;
    3677 marks.<o:p></o:p></span></a></span></p>
     3633text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'>This
     3634window shows the list of peaks that will be used by the peak fitting
     3635refinement. It is filled by picking peaks in the powder pattern displayed in
     3636the GSASII Plots window as a sequence of &#8216;+&#8217; marks.</span><o:p></o:p></span></a></span></p>
    36783637
    36793638<h5><a name="Index_Peaks"></a><a href="#Covariance"><span style='mso-bookmark:
    3680 Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";color:#4F4FFF;
    3681 text-decoration:none;text-underline:none'>What can I do here? </span></span><span
     3639Index_Peaks'><span style='color:#4F4FFF;text-decoration:none;text-underline:
     3640none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3641style='mso-fareast-font-family:"Times New Roman"'>What can I do here? </span></span></span></span><span
    36823642style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    36833643color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    36843644none;text-underline:none'><o:p></o:p></span></span></a></h5>
    36853645
    3686 <h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo13'><span
     3646<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l10 level1 lfo14'><span
    36873647style='mso-bookmark:Index_Peaks'></span><a href="#Covariance"><span
    36883648style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
     
    36903650bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>1.<span
    36913651style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3652style='color:#4F4FFF;text-decoration:none;text-underline:none'><span
     3653style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
    36923654style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3693 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>Menu
    3694 &#8216;</span></span><span style='mso-bookmark:Index_Peaks'><span
    3695 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    3696 none;text-underline:none'>Peak Fitting</span></span><span style='mso-bookmark:
     3655normal;mso-bidi-font-weight:bold'>Menu &#8216;</span><span style='mso-fareast-font-family:
     3656"Times New Roman";color:windowtext'>Peak Fitting</span><span style='mso-fareast-font-family:
     3657"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     3658bold'>&#8217; &#8211; </span></span></span></span><span style='mso-bookmark:
    36973659Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
    36983660font-weight:normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:
    3699 none'>&#8217; &#8211; <o:p></o:p></span></span></a></h5>
    3700 
    3701 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3661none'><o:p></o:p></span></span></a></h5>
     3662
     3663<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l10 level2 lfo14;
    37023664tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
    37033665href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     
    37053667normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    37063668style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3707 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3708 color:windowtext;text-decoration:none;text-underline:none'>Auto search</span></span><span
     3669</span></span></span><![endif]><span style='color:#4F4FFF;text-decoration:none;
     3670text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3671style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Auto search</span><span
     3672style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3673normal;mso-bidi-font-weight:bold'> &#8211; this fills the table with peak
     3674positions. These are selected based on peak tops that are substantially above
     3675background. Noisy data will give spurious peaks and small peaks or shoulders
     3676will not be found. Examine results &amp; modify as needed.</span></span></span></span><span
    37093677style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    37103678color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3711 none;text-underline:none'> &#8211; this fills the table with peak positions.
    3712 These are selected based on peak tops that are substantially above background.
    3713 Noisy data will give spurious peaks and small peaks or shoulders will not be
    3714 found. Examine results &amp; modify as needed.<o:p></o:p></span></span></a></h5>
    3715 
    3716 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3679none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3680
     3681<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l10 level2 lfo14;
    37173682tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
    37183683href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     
    37203685normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    37213686style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3722 </span></span></span><![endif]><span class=SpellE><span style='mso-fareast-font-family:
    3723 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'>UnDo</span></span></span><span
    3724 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3725 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3726 none;text-underline:none'> &#8211; resets peak parameters, background and
    3727 instrument parameter values varied in the last peak fitting refinement back to
    3728 their original values. Use this to recover from a failed refinement. Note:<span
    3729 style='mso-spacerun:yes'>&nbsp; </span>there is only a single level of recovery
    3730 available.<o:p></o:p></span></span></a></h5>
    3731 
    3732 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3687</span></span></span><![endif]><span style='color:#4F4FFF;text-decoration:none;
     3688text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3689class=SpellE><span style='mso-fareast-font-family:"Times New Roman";color:windowtext'>UnDo</span></span><span
     3690style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3691normal;mso-bidi-font-weight:bold'> &#8211; resets peak parameters, background
     3692and instrument parameter values varied in the last peak fitting refinement back
     3693to their original values. Use this to recover from a failed refinement.
     3694Note:<span style='mso-spacerun:yes'>&nbsp; </span>there is only a single level
     3695of recovery available.</span></span></span></span><span style='mso-bookmark:
     3696Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     3697font-weight:normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:
     3698none'><o:p></o:p></span></span></a></h5>
     3699
     3700<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l10 level2 lfo14;
    37333701tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
    37343702href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     
    37363704normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    37373705style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3738 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3739 color:windowtext;text-decoration:none;text-underline:none'>LSQ <span
    3740 class=SpellE>PeakFit</span></span></span><span style='mso-bookmark:Index_Peaks'><span
    3741 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3742 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>
    3743 &#8211; perform a least squares fit of the peaks in <span class=SpellE>PeakList</span>
    3744 to the data. Any peak parameters, background parameters and instrument
    3745 parameters with refine checked will be varied in this refinement. The
    3746 refinement will proceed until convergence. We suggest you vary the intensity
    3747 along with the background first (the default), then vary the position and
    3748 instrument parameters after. The order will depend on how poor is the initial
    3749 estimate of the instrument parameters (U, V, W, X, Y &amp; SH/L). To determine
    3750 how to proceed, examine in detail the powder pattern difference curve displayed
    3751 in the GSASII Plots window. If individual peaks show peak widths that are
    3752 widely different, their individual sigma and gamma parameters may be refined.
    3753 If the refinement results in negative peak coefficients, these will be
    3754 highlighted in red. If this happens, you should </span></span><span
    3755 style='mso-bookmark:Index_Peaks'><span class=SpellE><span style='mso-fareast-font-family:
    3756 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'>UnDo</span></span></span><span
     3706</span></span></span><![endif]><span style='color:#4F4FFF;text-decoration:none;
     3707text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3708style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ <span
     3709class=SpellE>PeakFit</span></span><span style='mso-fareast-font-family:"Times New Roman";
     3710color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> &#8211; perform
     3711a least squares fit of the peaks in <span class=SpellE>PeakList</span> to the
     3712data. Any peak parameters, background parameters and instrument parameters with
     3713refine checked will be varied in this refinement. The refinement will proceed
     3714until convergence. We suggest you vary the intensity along with the background
     3715first (the default), then vary the position and instrument parameters after.
     3716The order will depend on how poor is the initial estimate of the instrument
     3717parameters (U, V, W, X, Y &amp; SH/L). To determine how to proceed, examine in
     3718detail the powder pattern difference curve displayed in the GSASII Plots
     3719window. If individual peaks show peak widths that are widely different, their
     3720individual sigma and gamma parameters may be refined. If the refinement results
     3721in negative peak coefficients, these will be highlighted in red. If this
     3722happens, you should </span><span class=SpellE><span style='mso-fareast-font-family:
     3723"Times New Roman";color:windowtext'>UnDo</span></span><span style='mso-fareast-font-family:
     3724"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     3725bold'> the refinement and reconsider your choice of parameters to be varied.</span></span></span></span><span
    37573726style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    37583727color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3759 none;text-underline:none'> the refinement and reconsider your choice of
    3760 parameters to be varied.<o:p></o:p></span></span></a></h5>
    3761 
    3762 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3728none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3729
     3730<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l10 level2 lfo14;
    37633731tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
    37643732href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     
    37663734normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    37673735style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3768 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3769 color:windowtext;text-decoration:none;text-underline:none'>LSQ one cycle </span></span><span
     3736</span></span></span><![endif]><span style='color:#4F4FFF;text-decoration:none;
     3737text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3738style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ one
     3739cycle </span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     3740font-weight:normal;mso-bidi-font-weight:bold'>&#8211; perform a single cycle of
     3741least squares refinement. This can be used in difficult cases to get a
     3742refinement started toward convergence.</span></span></span></span><span
    37703743style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    37713744color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3772 none;text-underline:none'>&#8211; perform a single cycle of least squares
    3773 refinement. This can be used in difficult cases to get a refinement started
    3774 toward convergence.<o:p></o:p></span></span></a></h5>
    3775 
    3776 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3745none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3746
     3747<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l10 level2 lfo14;
    37773748tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
    37783749href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     
    37803751normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    37813752style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3782 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3783 color:windowtext;text-decoration:none;text-underline:none'>Reset sig and gam </span></span><span
     3753</span></span></span><![endif]><span style='color:#4F4FFF;text-decoration:none;
     3754text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3755style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Reset sig
     3756and gam </span><span style='mso-fareast-font-family:"Times New Roman";
     3757color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>&#8211; this
     3758resets the values of sigma and gamma to those computed from the instrument
     3759parameters U, V, W, <span class=GramE>X</span> &amp; Y.</span></span></span></span><span
    37843760style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    37853761color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3786 none;text-underline:none'>&#8211; this resets the values of sigma and gamma to
    3787 those computed from the instrument parameters U, V, W, <span class=GramE>X</span>
    3788 &amp; Y.<o:p></o:p></span></span></a></h5>
    3789 
    3790 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo13;
     3762none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3763
     3764<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l10 level2 lfo14;
    37913765tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'></span><a
    37923766href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
     
    37943768normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    37953769style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3796 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    3797 color:windowtext;text-decoration:none;text-underline:none'>Clear peaks </span></span><span
    3798 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3799 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    3800 none;text-underline:none'>&#8211; this removes all the peaks from the Peak
    3801 List.<o:p></o:p></span></span></a></h5>
    3802 
    3803 <h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo13'><span
     3770</span></span></span><![endif]><span style='color:#4F4FFF;text-decoration:none;
     3771text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3772style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Clear peaks </span><span
     3773style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3774normal;mso-bidi-font-weight:bold'>&#8211; this removes all the peaks from the
     3775Peak List.</span></span></span></span><span style='mso-bookmark:Index_Peaks'><span
     3776style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3777normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3778
     3779<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l10 level1 lfo14'><span
    38043780style='mso-bookmark:Index_Peaks'></span><a href="#Covariance"><span
    38053781style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
     
    38073783bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>2.<span
    38083784style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3785style='color:#4F4FFF;text-decoration:none;text-underline:none'><span
     3786style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
    38093787style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3810 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>You
    3811 can add peaks to the Peak list using the mouse on the plot by: 1) position the
    3812 pointer near to the top point on a peak, 2) press the left mouse button. The
    3813 selected peak will be added to the Peak List in its correct sorted order and a
    3814 blue vertical line will be plotted on that position. Be sure that the Zoom/Pan
    3815 buttons are not selected on the Plot window. We recommend that you begin
    3816 picking peaks from the right side of the pattern; that way the tool tip won&#8217;t
    3817 be in your way as you select peaks.<o:p></o:p></span></span></a></h5>
    3818 
    3819 <h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo13'><span
     3788normal;mso-bidi-font-weight:bold'>You can add peaks to the Peak list using the
     3789mouse on the plot by: 1) position the pointer near to the top point on a peak,
     37902) press the left mouse button. The selected peak will be added to the Peak
     3791List in its correct sorted order and a blue vertical line will be plotted on
     3792that position. Be sure that the Zoom/Pan buttons are not selected on the Plot
     3793window. We recommend that you begin picking peaks from the right side of the
     3794pattern; that way the tool tip won&#8217;t be in your way as you select peaks.</span></span></span></span><span
     3795style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3796color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3797none;text-underline:none'><o:p></o:p></span></span></a></h5>
     3798
     3799<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l10 level1 lfo14'><span
    38203800style='mso-bookmark:Index_Peaks'></span><a href="#Covariance"><span
    38213801style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
     
    38233803bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>3.<span
    38243804style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3805style='color:#4F4FFF;text-decoration:none;text-underline:none'><span
     3806style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
    38253807style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3826 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>You
    3827 can move a Peak List item using the mouse on the plot by: 1) position the
    3828 pointer on the blue line for the peak you wish to move, 2) holding the left
    3829 mouse button down, drag to the desired position &amp; then release the button.
    3830 The peak line will be drawn in the new position. Be sure that the Zoom/Pan
    3831 buttons are not selected on the Plot window.<o:p></o:p></span></span></a></h5>
     3808normal;mso-bidi-font-weight:bold'>You can move a Peak List item using the mouse
     3809on the plot by: 1) position the pointer on the blue line for the peak you wish
     3810to move, 2) holding the left mouse button down, drag to the desired position
     3811&amp; then release the button. The peak line will be drawn in the new position.
     3812Be sure that the Zoom/Pan buttons are not selected on the Plot window.</span></span></span></span><span
     3813style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3814color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
     3815none;text-underline:none'><o:p></o:p></span></span></a></h5>
    38323816
    38333817<p class=MsoListParagraphCxSpFirst style='margin-left:45.0pt;mso-add-space:
    3834 auto;text-indent:-.25in;mso-list:l11 level1 lfo13'><span style='mso-bookmark:
     3818auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
    38353819Index_Peaks'></span><a href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    38363820style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    38373821none;text-underline:none'><span style='mso-list:Ignore'>4.<span
    38383822style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3839 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    3840 none;text-underline:none'>You can change individual peak coefficient values.
    3841 Enter the value then press Enter or Tab or click the mouse elsewhere in the
    3842 Peak List window. This will set the new value.<o:p></o:p></span></span></a></p>
     3823style='color:windowtext;text-decoration:none;text-underline:none'><span
     3824style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3825style='mso-fareast-font-family:"Times New Roman"'>You can change individual
     3826peak coefficient values. Enter the value then press Enter or Tab or click the
     3827mouse elsewhere in the Peak List window. This will set the new value.</span></span></span></span><span
     3828style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3829color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p>
    38433830
    38443831<p class=MsoListParagraphCxSpLast style='margin-left:45.0pt;mso-add-space:auto;
    3845 text-indent:-.25in;mso-list:l11 level1 lfo13'><span style='mso-bookmark:Index_Peaks'></span><a
     3832text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:Index_Peaks'></span><a
    38463833href="#Covariance"><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span
    38473834style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    38483835none;text-underline:none'><span style='mso-list:Ignore'>5.<span
    38493836style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3850 style='color:windowtext;text-decoration:none;text-underline:none'>You can
    3851 change the refine flags either by clicking on the box or by selecting one and
    3852 then selecting the column (a single click on the column heading; column should
    3853 show in blue). Then type &#8216;y&#8217; to set the refine flags or
    3854 &#8216;n&#8217; to clear the flags. </span></span><span style='mso-bookmark:
    3855 Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
    3856 text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p>
    3857 
    3858 <h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo13'><span
     3837style='color:windowtext;text-decoration:none;text-underline:none'><span
     3838style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'>You
     3839can change the refine flags either by clicking on the box or by selecting one
     3840and then selecting the column (a single click on the column heading; column
     3841should show in blue). Then type &#8216;y&#8217; to set the refine flags or
     3842&#8216;n&#8217; to clear the flags. </span></span></span><span
     3843style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3844color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p>
     3845
     3846<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l10 level1 lfo14'><span
    38593847style='mso-bookmark:Index_Peaks'></span><a href="#Covariance"><span
    38603848style='mso-bookmark:Index_Peaks'><![if !supportLists]><span style='mso-fareast-font-family:
     
    38623850bold;text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>6.<span
    38633851style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3852style='color:#4F4FFF;text-decoration:none;text-underline:none'><span
     3853style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
    38643854style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3865 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'>You
    3866 can delete peaks in the Peak List by selecting rows (should appear in blue) and
    3867 then pressing the Delete key. You can also delete peaks using the mouse on the
    3868 plot by positioning the pointer on the blue line for the peak to be deleted and
    3869 then pressing the right mouse button. The blue line should vanish and the
    3870 corresponding peak will be removed from the Peak List. Be sure that the
    3871 Zoom/Pan buttons are not selected on the Plot window.<o:p></o:p></span></span></a></h5>
     3855normal;mso-bidi-font-weight:bold'>You can delete peaks in the Peak List by
     3856selecting rows (should appear in blue) and then pressing the Delete key. You
     3857can also delete peaks using the mouse on the plot by positioning the pointer on
     3858the blue line for the peak to be deleted and then pressing the right mouse
     3859button. The blue line should vanish and the corresponding peak will be removed
     3860from the Peak List. Be sure that the Zoom/Pan buttons are not selected on the
     3861Plot window.</span></span></span></span><span style='mso-bookmark:Index_Peaks'><span
     3862style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3863normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></h5>
    38723864
    38733865<h4><span style='mso-bookmark:Index_Peaks'><a name="Index_Peak_List"></a></span><a
    38743866href="#Covariance"><span style='mso-bookmark:Index_Peaks'><span
    3875 style='mso-fareast-font-family:"Times New Roman";color:#4F81BD;mso-themecolor:
    3876 accent1;text-decoration:none;text-underline:none'>Index Peak List</span></span><span
     3867style='color:#4F81BD;mso-themecolor:accent1;text-decoration:none;text-underline:
     3868none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'><span
     3869style='mso-fareast-font-family:"Times New Roman"'>Index Peak List</span></span></span></span><span
    38773870style='mso-fareast-font-family:"Times New Roman";color:#4F81BD;mso-themecolor:
    38783871accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></a></h4>
     
    38803873<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
    38813874href="#Covariance"><span style='color:windowtext;text-decoration:none;
    3882 text-underline:none'>This window shows the list of peaks that will be used for
    3883 indexing (see </span><span style='mso-fareast-font-family:"Times New Roman";
    3884 mso-fareast-theme-font:minor-fareast;color:windowtext;text-decoration:none;
    3885 text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Unit_Cells_List\0022 "'><u><span
    3886 style='mso-fareast-font-family:"Times New Roman";color:blue'>Unit Cells List</span></u></span></span><span
    3887 style='color:windowtext;text-decoration:none;text-underline:none'>). It must be
    3888 filled before indexing can proceed. When indexing is completed, this display
    3889 will show the resulting <span class=SpellE>hkl</span> values for every indexed
    3890 reflection along with the calculated d-spacing (&#8216;d-<span class=SpellE>calc</span>&#8217;)
    3891 for the selected unit cell in </span><span style='mso-fareast-font-family:"Times New Roman";
    3892 mso-fareast-theme-font:minor-fareast;color:windowtext;text-decoration:none;
    3893 text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Unit_Cells_List\0022 "'><u><span
    3894 style='mso-fareast-font-family:"Times New Roman";color:blue'>Unit Cells List</span></u></span></span><span
    3895 style='color:windowtext;text-decoration:none;text-underline:none'>.<o:p></o:p></span></a></span></p>
     3875text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Covariance\0022 "'>This
     3876window shows the list of peaks that will be used for indexing (see <span
     3877style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast'><span
     3878style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Unit_Cells_List\0022 "'><u><span
     3879style='mso-fareast-font-family:"Times New Roman";color:blue'>Unit Cells List</span></u></span></span>).
     3880It must be filled before indexing can proceed. When indexing is completed, this
     3881display will show the resulting <span class=SpellE>hkl</span> values for every
     3882indexed reflection along with the calculated d-spacing (&#8216;d-<span
     3883class=SpellE>calc</span>&#8217;) for the selected unit cell in <span
     3884style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast'><span
     3885style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Unit_Cells_List\0022 "'><u><span
     3886style='mso-fareast-font-family:"Times New Roman";color:blue'>Unit Cells List</span></u></span></span>.</span><o:p></o:p></span></a></span></p>
    38963887
    38973888<h5><span style='mso-fareast-font-family:"Times New Roman"'><a
    3898 href="#Unit_Cells_List"><span style='color:#4F4FFF;text-decoration:none;
    3899 text-underline:none'>What can I do here?<o:p></o:p></span></a></span></h5>
    3900 
    3901 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l26 level1 lfo14'><span
     3889href="#Covariance"><span style='color:#4F4FFF;text-decoration:none;text-underline:
     3890none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Unit_Cells_List\0022 "'>What
     3891can I do here?</span><o:p></o:p></span></a></span></h5>
     3892
     3893<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l25 level1 lfo15'><span
    39023894style='mso-fareast-font-family:"Times New Roman"'><a href="#Unit_Cells_List"><![if !supportLists]><span
    39033895style='color:windowtext;text-decoration:none;text-underline:none'><span
    39043896style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    39053897</span></span></span><![endif]><span style='color:windowtext;text-decoration:
    3906 none;text-underline:none'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217;
    3907 &#8211; <b style='mso-bidi-font-weight:normal'>Load/Reload</b> &#8211; loads
    3908 the peak positions &amp; intensities from the </span><span style='mso-fareast-font-family:
    3909 "Times New Roman";mso-fareast-theme-font:minor-fareast;color:windowtext;
    3910 text-decoration:none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'><u><span
    3911 style='mso-fareast-font-family:"Times New Roman";color:blue'>Peak List</span></u></span></span><span
    3912 style='color:windowtext;text-decoration:none;text-underline:none'> to make them
    3913 available for the indexing routine. The d-<span class=SpellE>obs</span> is
    3914 obtained from Bragg&#8217;s Law after applying the Zero correction shown on the
    3915 </span><span style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:
    3916 minor-fareast;color:windowtext;text-decoration:none;text-underline:none'><span
    3917 style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Instrument_Parameters\0022 "'><u><span
    3918 style='mso-fareast-font-family:"Times New Roman";color:blue'>Instrument Parameters</span></u></span></span><span
    3919 style='color:windowtext;text-decoration:none;text-underline:none'> table to the
    3920 position shown here.<o:p></o:p></span></a></span></p>
    3921 
    3922 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l26 level1 lfo14'><span
    3923 style='mso-fareast-font-family:"Times New Roman"'><a
    3924 href="#Instrument_Parameters"><![if !supportLists]><span style='color:windowtext;
    3925 text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>2.<span
    3926 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3927 style='color:windowtext;text-decoration:none;text-underline:none'>You may
    3928 deselect individual peaks from indexing by unchecking the corresponding
    3929 &#8216;use&#8217; box.<o:p></o:p></span></a></span></p>
     3898none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Unit_Cells_List\0022 "'>Menu
     3899&#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211; <b
     3900style='mso-bidi-font-weight:normal'>Load/Reload</b> &#8211; loads the peak
     3901positions &amp; intensities from the <span style='mso-fareast-font-family:"Times New Roman";
     3902mso-fareast-theme-font:minor-fareast'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Peak_List\0022 "'><u><span
     3903style='mso-fareast-font-family:"Times New Roman";color:blue'>Peak List</span></u></span></span>
     3904to make them available for the indexing routine. The d-<span class=SpellE>obs</span>
     3905is obtained from Bragg&#8217;s Law after applying the Zero correction shown on
     3906the <span style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:
     3907minor-fareast'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Instrument_Parameters\0022 "'><u><span
     3908style='mso-fareast-font-family:"Times New Roman";color:blue'>Instrument
     3909Parameters</span></u></span></span> table to the position shown here.</span><o:p></o:p></span></a></span></p>
     3910
     3911<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l25 level1 lfo15'><span
     3912style='mso-fareast-font-family:"Times New Roman"'><a href="#Unit_Cells_List"><![if !supportLists]><span
     3913style='color:windowtext;text-decoration:none;text-underline:none'><span
     3914style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3915</span></span></span><![endif]><span style='color:windowtext;text-decoration:
     3916none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Instrument_Parameters\0022 "'>You
     3917may deselect individual peaks from indexing by unchecking the corresponding
     3918&#8216;use&#8217; box.</span><o:p></o:p></span></a></span></p>
    39303919
    39313920<h4><a name="Cell_Indexing_Refine"></a><a name="Unit_Cells_List"></a><span
     
    39333922href="#Instrument_Parameters"><span style='mso-bookmark:Cell_Indexing_Refine'><span
    39343923style='color:#4F81BD;mso-themecolor:accent1;text-decoration:none;text-underline:
    3935 none'>Unit Cells List</span></span><span style='color:#4F81BD;mso-themecolor:
    3936 accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></h4>
     3924none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Instrument_Parameters\0022 "'>Unit
     3925Cells List</span></span></span><span style='color:#4F81BD;mso-themecolor:accent1;
     3926text-decoration:none;text-underline:none'><o:p></o:p></span></a></span></h4>
    39373927
    39383928<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><a
    39393929href="#Instrument_Parameters"><span style='color:windowtext;text-decoration:
    3940 none;text-underline:none'>This window shows the controls and results from
    3941 indexing of the peaks in the <span style='mso-field-code:" HYPERLINK  \\l \0022Index_Peak_List\0022 "'><span
    3942 class=SpellE><u><span style='color:blue'>Index_Peak_List</span></u></span></span></span><!--[if supportFields]><span
    3943 style='color:windowtext;text-decoration:none;text-underline:none'><span
    3944 style='mso-element:field-begin'></span> REF Index_Peak_List \h </span><![endif]--><span
    3945 style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3930none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Instrument_Parameters\0022 "'>This
     3931window shows the controls and results from indexing of the peaks in <span
     3932class=GramE>the </span><span style='mso-field-code:" HYPERLINK  \\l \0022Index_Peak_List\0022 "'><u><span
     3933style='color:blue'>Index_Peak_List</span></u></span><!--[if supportFields]><span
     3934style='mso-element:field-begin'></span> REF Index_Peak_List \h <![endif]--><!--[if gte mso 9]><xml>
    39463935 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
    3947 </xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
    3948 text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    3949 style='color:windowtext;text-decoration:none;text-underline:none'><span
     3936</xml><![endif]--><!--[if supportFields]><span style='mso-element:field-end'></span><![endif]--><!--[if supportFields]><span
    39503937style='mso-element:field-begin'></span><span
    3951 style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h </span><![endif]--><span
    3952 style='color:windowtext;text-decoration:none;text-underline:none'><!--[if gte mso 9]><xml>
     3938style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h <![endif]--><!--[if gte mso 9]><xml>
    39533939 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
    3954 </xml><![endif]--></span><!--[if supportFields]><span style='color:windowtext;
    3955 text-decoration:none;text-underline:none'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    3956 style='color:windowtext;text-decoration:none;text-underline:none'><span
     3940</xml><![endif]--><!--[if supportFields]><span style='mso-element:field-end'></span><![endif]--><!--[if supportFields]><span
    39573941style='mso-element:field-begin'></span><span
    3958 style='mso-spacerun:yes'>&nbsp;</span>REF Index_Peak_List \h </span><![endif]--><span
    3959