source: Tutorials/TOF Single Crystal Refinement/TOF single crystal refinement in GSAS.htm @ 1849

Last change on this file since 1849 was 1849, checked in by toby, 8 years ago

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408  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
409  <w:LsdException Locked="false" Priority="34" QFormat="true"
410   Name="List Paragraph"/>
411  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
412  <w:LsdException Locked="false" Priority="30" QFormat="true"
413   Name="Intense Quote"/>
414  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
415  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
416  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
417  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
418  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
419  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
420  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
421  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
422  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
423  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
424  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
425  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
426  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
427  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
428  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
429  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
430  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
431  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
432  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
433  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
434  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
435  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
436  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
437  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
438  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
439  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
440  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
441  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
442  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
443  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
444  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
445  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
446  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
447  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
448  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
449  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
450  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
451  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
452  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
453  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
454  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
455  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
456  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
457  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
458  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
459  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
460  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
461  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
462  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
463  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
464  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
465  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
466  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
467  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
468  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
469  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
470  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
471  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
472  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
473  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
474  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
475  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
476  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
477  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
478  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
479  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
480  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
481  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
482  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
483  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
484  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
485  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
486  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
487  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
488  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
489  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
490  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
491  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
492  <w:LsdException Locked="false" Priority="19" QFormat="true"
493   Name="Subtle Emphasis"/>
494  <w:LsdException Locked="false" Priority="21" QFormat="true"
495   Name="Intense Emphasis"/>
496  <w:LsdException Locked="false" Priority="31" QFormat="true"
497   Name="Subtle Reference"/>
498  <w:LsdException Locked="false" Priority="32" QFormat="true"
499   Name="Intense Reference"/>
500  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
501  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
502   UnhideWhenUsed="true" Name="Bibliography"/>
503  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
504   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
505  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
506  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
507  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
508  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
509  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
510  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
511  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
512  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
513  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
514  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
515  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
516  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
517  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
518  <w:LsdException Locked="false" Priority="46"
519   Name="Grid Table 1 Light Accent 1"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
524  <w:LsdException Locked="false" Priority="51"
525   Name="Grid Table 6 Colorful Accent 1"/>
526  <w:LsdException Locked="false" Priority="52"
527   Name="Grid Table 7 Colorful Accent 1"/>
528  <w:LsdException Locked="false" Priority="46"
529   Name="Grid Table 1 Light Accent 2"/>
530  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
531  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
532  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
533  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
534  <w:LsdException Locked="false" Priority="51"
535   Name="Grid Table 6 Colorful Accent 2"/>
536  <w:LsdException Locked="false" Priority="52"
537   Name="Grid Table 7 Colorful Accent 2"/>
538  <w:LsdException Locked="false" Priority="46"
539   Name="Grid Table 1 Light Accent 3"/>
540  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
541  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
542  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
543  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
544  <w:LsdException Locked="false" Priority="51"
545   Name="Grid Table 6 Colorful Accent 3"/>
546  <w:LsdException Locked="false" Priority="52"
547   Name="Grid Table 7 Colorful Accent 3"/>
548  <w:LsdException Locked="false" Priority="46"
549   Name="Grid Table 1 Light Accent 4"/>
550  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
551  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
552  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
553  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
554  <w:LsdException Locked="false" Priority="51"
555   Name="Grid Table 6 Colorful Accent 4"/>
556  <w:LsdException Locked="false" Priority="52"
557   Name="Grid Table 7 Colorful Accent 4"/>
558  <w:LsdException Locked="false" Priority="46"
559   Name="Grid Table 1 Light Accent 5"/>
560  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
561  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
562  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
563  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
564  <w:LsdException Locked="false" Priority="51"
565   Name="Grid Table 6 Colorful Accent 5"/>
566  <w:LsdException Locked="false" Priority="52"
567   Name="Grid Table 7 Colorful Accent 5"/>
568  <w:LsdException Locked="false" Priority="46"
569   Name="Grid Table 1 Light Accent 6"/>
570  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
571  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
572  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
573  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
574  <w:LsdException Locked="false" Priority="51"
575   Name="Grid Table 6 Colorful Accent 6"/>
576  <w:LsdException Locked="false" Priority="52"
577   Name="Grid Table 7 Colorful Accent 6"/>
578  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
579  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
580  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
581  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
582  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
583  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
584  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
585  <w:LsdException Locked="false" Priority="46"
586   Name="List Table 1 Light Accent 1"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
591  <w:LsdException Locked="false" Priority="51"
592   Name="List Table 6 Colorful Accent 1"/>
593  <w:LsdException Locked="false" Priority="52"
594   Name="List Table 7 Colorful Accent 1"/>
595  <w:LsdException Locked="false" Priority="46"
596   Name="List Table 1 Light Accent 2"/>
597  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
598  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
599  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
600  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
601  <w:LsdException Locked="false" Priority="51"
602   Name="List Table 6 Colorful Accent 2"/>
603  <w:LsdException Locked="false" Priority="52"
604   Name="List Table 7 Colorful Accent 2"/>
605  <w:LsdException Locked="false" Priority="46"
606   Name="List Table 1 Light Accent 3"/>
607  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
608  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
609  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
610  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
611  <w:LsdException Locked="false" Priority="51"
612   Name="List Table 6 Colorful Accent 3"/>
613  <w:LsdException Locked="false" Priority="52"
614   Name="List Table 7 Colorful Accent 3"/>
615  <w:LsdException Locked="false" Priority="46"
616   Name="List Table 1 Light Accent 4"/>
617  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
618  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
619  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
620  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
621  <w:LsdException Locked="false" Priority="51"
622   Name="List Table 6 Colorful Accent 4"/>
623  <w:LsdException Locked="false" Priority="52"
624   Name="List Table 7 Colorful Accent 4"/>
625  <w:LsdException Locked="false" Priority="46"
626   Name="List Table 1 Light Accent 5"/>
627  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
628  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
629  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
630  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
631  <w:LsdException Locked="false" Priority="51"
632   Name="List Table 6 Colorful Accent 5"/>
633  <w:LsdException Locked="false" Priority="52"
634   Name="List Table 7 Colorful Accent 5"/>
635  <w:LsdException Locked="false" Priority="46"
636   Name="List Table 1 Light Accent 6"/>
637  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
638  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
639  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
640  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
641  <w:LsdException Locked="false" Priority="51"
642   Name="List Table 6 Colorful Accent 6"/>
643  <w:LsdException Locked="false" Priority="52"
644   Name="List Table 7 Colorful Accent 6"/>
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1183</style>
1184<!--[if gte mso 10]>
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1201<![endif]--><!--[if gte mso 9]><xml>
1202 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1203</xml><![endif]--><!--[if gte mso 9]><xml>
1204 <o:shapelayout v:ext="edit">
1205  <o:idmap v:ext="edit" data="1"/>
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1207</head>
1208
1209<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1210
1211<div class=WordSection1>
1212
1213<h1><span style='mso-fareast-font-family:"Times New Roman"'>Single crystal
1214structure refinement with TOF data in GSAS-II<o:p></o:p></span></h1>
1215
1216<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
1217
1218<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
1219structure of sapphire (really corundum, Al<sub>2</sub>O<sub>3</sub>) from single
1220crystal diffraction data collected at the SNS on the TOPAZ instrument at room
1221temperature. The data consists of a suite of exposures with the crystal in 31
1222different orientations. If you have not done so already, start GSAS-II.</p>
1223
1224<h2>Step 1. Setup the phase information for sapphire</h2>
1225
1226<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1227style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1228style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1229the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1230mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1231Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item
1232add a new phase into the current GSAS-II project. A popup window will appear
1233asking for a phase name; I entered <b style='mso-bidi-font-weight:normal'><span
1234style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1235mso-hansi-theme-font:minor-latin'>sapphire</span></b>; press <b
1236style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1237mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>
1238when done. Select <b style='mso-bidi-font-weight:normal'><span
1239style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1240mso-hansi-theme-font:minor-latin'>Loaded Data/Phases/sapphire</span></b> from
1241the GSAS-II Data tree window. The General tab for Phase Data will appear.</p>
1242
1243<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1244 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1245 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1246 <v:stroke joinstyle="miter"/>
1247 <v:formulas>
1248  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1249  <v:f eqn="sum @0 1 0"/>
1250  <v:f eqn="sum 0 0 @1"/>
1251  <v:f eqn="prod @2 1 2"/>
1252  <v:f eqn="prod @3 21600 pixelWidth"/>
1253  <v:f eqn="prod @3 21600 pixelHeight"/>
1254  <v:f eqn="sum @0 0 1"/>
1255  <v:f eqn="prod @6 1 2"/>
1256  <v:f eqn="prod @7 21600 pixelWidth"/>
1257  <v:f eqn="sum @8 21600 0"/>
1258  <v:f eqn="prod @7 21600 pixelHeight"/>
1259  <v:f eqn="sum @10 21600 0"/>
1260 </v:formulas>
1261 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1262 <o:lock v:ext="edit" aspectratio="t"/>
1263</v:shapetype><v:shape id="Picture_x0020_28" o:spid="_x0000_i1033" type="#_x0000_t75"
1264 style='width:640.5pt;height:375pt;visibility:visible;mso-wrap-style:square'>
1265 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image001.png"
1266  o:title=""/>
1267</v:shape><![endif]--><![if !vml]><img width=854 height=500
1268src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image002.gif"
1269v:shapes="Picture_x0020_28"><![endif]></span></p>
1270
1271<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1272
1273<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1274style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1275style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1276<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1277mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>R -3 c</span></b>
1278(don’t forget the spaces between axial fields) &amp; press Return. A Space Group
1279Information popup window will appear; press <b style='mso-bidi-font-weight:
1280normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1281minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. The General window
1282will be refreshed showing only the needed lattice <span style='mso-no-proof:
1283yes'>parameters for R -3 c. </span></p>
1284
1285<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1286 id="Picture_x0020_29" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:487.5pt;
1287 height:375pt;visibility:visible;mso-wrap-style:square'>
1288 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image003.png"
1289  o:title=""/>
1290</v:shape><![endif]--><![if !vml]><img width=650 height=500
1291src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image004.gif"
1292v:shapes="Picture_x0020_29"><![endif]></span></p>
1293
1294<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1295
1296<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1297style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1298style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1299<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1300mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>4.7613</span></b>
1301for <span class=GramE>a and</span> <b style='mso-bidi-font-weight:normal'><span
1302style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1303mso-hansi-theme-font:minor-latin'>12.9846</span></b> for c; a new cell volume
1304will be calculated. </p>
1305
1306<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1307style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1308style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1309the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
1311tab; it will be empty. Do <b style='mso-bidi-font-weight:normal'><span
1312style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1313mso-hansi-theme-font:minor-latin'>Edit/Append atom</span></b> from the <b
1314style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1315mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase Data
1316for sapphire</span></b> menu twice. There will be two UNK entries in the table.</p>
1317
1318<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1319 id="Picture_x0020_31" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1320 height:225pt;visibility:visible;mso-wrap-style:square'>
1321 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image005.png"
1322  o:title=""/>
1323</v:shape><![endif]--><![if !vml]><img width=700 height=300
1324src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image006.gif"
1325v:shapes="Picture_x0020_31"><![endif]></span></p>
1326
1327<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1328style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1329style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
1330click the first entry under Type (H); a periodic table will appear. Select Al.
1331Do the same for the second one and pick O. The Atom list should look like</p>
1332
1333<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1334 id="Picture_x0020_32" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1335 height:225pt;visibility:visible;mso-wrap-style:square'>
1336 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image007.png"
1337  o:title=""/>
1338</v:shape><![endif]--><![if !vml]><img width=700 height=300
1339src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image008.gif"
1340v:shapes="Picture_x0020_32"><![endif]></span></p>
1341
1342<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1343style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1344style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
1345the <span class=GramE>Al(</span>z) to 0. 352, the O(x) to -0.306 and the <span
1346class=GramE>O(</span>z) to Π(it will be changed to 0.2500). Site symmetries
1347and multiplicities will automatically change for these positions.</p>
1348
1349<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1350 id="Picture_x0020_34" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1351 height:225pt;visibility:visible;mso-wrap-style:square'>
1352 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image009.png"
1353  o:title=""/>
1354</v:shape><![endif]--><![if !vml]><img width=700 height=300
1355src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image010.gif"
1356v:shapes="Picture_x0020_34"><![endif]></span></p>
1357
1358<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1359
1360<p class=MsoListParagraph>This completes the initial phase setup for sapphire.
1361An alternative would be to read the phase information from another GSAS-II <span
1362class=SpellE>gpx</span> file, a <span class=SpellE>cif</span> file or an old
1363GSAS <span class=SpellE>exp</span> file; these are all accessed from the <b
1364style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1365mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Phase</span></b>
1366menu item on the main GSAS-II Data tree window. It may be useful to save your
1367project at this point; select <b style='mso-bidi-font-weight:normal'><span
1368style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1369mso-hansi-theme-font:minor-latin'>File/Save project as…</span></b> from the
1370main GSAS-II Data tree window menu. A file dialog box will appear; select the
1371directory and give a file name (no extension – I chose <b style='mso-bidi-font-weight:
1372normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1373minor-latin;mso-hansi-theme-font:minor-latin'>sapphire</span></b>).</p>
1374
1375<h2>Step 2. Import the diffraction data</h2>
1376
1377<p class=MsoNormal>The diffraction data collected on TOPAZ has been processed
1378(absorption corrections, wavelength and geometric corrections) to give a single
1379file with 31 embedded histograms as a space delimited multicolumn text file (<span
1380class=SpellE>sapphire_sphere.hkl</span>). To read this file select <b
1381style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1382mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Structure
1383Factor/from Neutron TOF HKL F<sup>2 </sup>file</span></b>; a file dialog box
1384will appear. Change the directory to the location of this exercise (e<b
1385style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1386mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>xercises/TOF
1387Single Crystal Refinement</span></b> – yours might be different), select <span
1388class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1389"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1390minor-latin'>sapphire_sphere.hkl</span></b></span> and press <b
1391style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1392mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1393A popup will show a bit of the file and ask if you want to read this file;
1394press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1395style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1396mso-hansi-theme-font:minor-latin'>Yes</span></b></span>. Another popup will
1397appear with a suggested name for the data; this will be used for the GSAS-II
1398Data tree. Press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1399"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1400minor-latin'>OK</span></b>. The console will show messages as each histogram is
1401read; when done a new popup will appear</p>
1402
1403<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1404 id="Picture_x0020_35" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:240pt;
1405 height:232.5pt;visibility:visible;mso-wrap-style:square'>
1406 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image011.png"
1407  o:title=""/>
1408</v:shape><![endif]--><![if !vml]><img width=320 height=310
1409src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image012.gif"
1410v:shapes="Picture_x0020_35"><![endif]></span></p>
1411
1412<p class=MsoNormal>This makes the connection between the data you just read and
1413the phase (sapphire) you entered in Step 1. Select it (or <b style='mso-bidi-font-weight:
1414normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1415minor-latin;mso-hansi-theme-font:minor-latin'>Set All</span></b>) and press OK.
1416The GSAS-II data tree window will show all the new histograms, expanding the
1417last one.</p>
1418
1419<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1420 id="Picture_x0020_36" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:300pt;
1421 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1422 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image013.png"
1423  o:title=""/>
1424</v:shape><![endif]--><![if !vml]><img width=400 height=250
1425src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image014.gif"
1426v:shapes="Picture_x0020_36"><![endif]></span></p>
1427
1428<p class=MsoNormal>The plot window shows a not very interesting 2D view of the
1429l=0 layer of reciprocal space for the last data set. If you select <b
1430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Commands/Plot
14323D HKLs</span></b> from the data window you’ll see a 3D view of the reflection
1433set; press <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1434style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1435mso-hansi-theme-font:minor-latin'>i</span></b></span> after selecting the plot
1436(I’ve zoomed in a bit)</p>
1437
1438<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1439
1440<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1441 id="Picture_x0020_1" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:432.75pt;
1442 height:373.5pt;visibility:visible;mso-wrap-style:square'>
1443 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image015.png"
1444  o:title="" croptop="10203f" cropbottom="17848f" cropleft="40194f"
1445  cropright="10376f"/>
1446</v:shape><![endif]--><![if !vml]><img width=577 height=498
1447src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image016.jpg"
1448v:shapes="Picture_x0020_1"><![endif]></span></p>
1449
1450<p class=MsoNormal>The save as/key commands give you control on the appearance
1451of the plot; the plot responds to zoom/rotate commands from the mouse. Left
1452mouse button to rotate, right mouse button to translate, center wheel to rotate
1453about view direction and the wheel to zoom in or out. One cursor is the view
1454point and the other is the 000 reciprocal space origin. </p>
1455
1456<h2>Step 3. Initial least squares refinement</h2>
1457
1458<p class=MsoNormal>By default the scale factors for all 31 data set are set to be
1459refined so you can immediately do a refinement. Select Calculate/Refine from
1460the main GSAS-II data tree window menu. This will do an F2 refinement by
1461default; probably better is an F refinement. Select Controls from the tree</p>
1462
1463<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1464 id="Picture_x0020_38" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348.75pt;
1465 height:173.25pt;visibility:visible;mso-wrap-style:square'>
1466 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image017.png"
1467  o:title=""/>
1468</v:shape><![endif]--><![if !vml]><img width=465 height=231
1469src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image018.gif"
1470v:shapes="Picture_x0020_38"><![endif]></span></p>
1471
1472<p class=MsoNormal>Uncheck the Refine HKLF as F^2? Box and set the Min <span
1473class=SpellE>obs</span>/sig to 1.0.</p>
1474
1475</div>
1476
1477</body>
1478
1479</html>
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