source: Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm

Last change on this file was 4457, checked in by toby, 18 months ago

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406  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
407  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
408  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
409  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
410  <w:LsdException Locked="false" Priority="34" QFormat="true"
411   Name="List Paragraph"/>
412  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
413  <w:LsdException Locked="false" Priority="30" QFormat="true"
414   Name="Intense Quote"/>
415  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
416  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
417  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
418  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
419  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
420  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
421  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
422  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
423  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
424  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
425  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
426  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
427  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
428  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
429  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
430  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
431  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
432  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
433  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
434  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
435  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
436  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
437  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
438  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
439  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
440  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
441  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
442  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
443  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
444  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
445  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
446  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
447  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
448  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
449  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
450  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
451  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
452  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
453  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
454  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
455  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
456  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
457  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
458  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
459  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
460  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
461  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
462  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
463  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
464  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
465  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
466  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
467  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
468  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
469  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
470  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
471  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
472  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
473  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
474  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
475  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
476  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
477  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
478  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
479  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
480  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
481  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
482  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
483  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
484  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
485  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
486  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
487  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
488  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
489  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
490  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
491  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
492  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
493  <w:LsdException Locked="false" Priority="19" QFormat="true"
494   Name="Subtle Emphasis"/>
495  <w:LsdException Locked="false" Priority="21" QFormat="true"
496   Name="Intense Emphasis"/>
497  <w:LsdException Locked="false" Priority="31" QFormat="true"
498   Name="Subtle Reference"/>
499  <w:LsdException Locked="false" Priority="32" QFormat="true"
500   Name="Intense Reference"/>
501  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
502  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
503   UnhideWhenUsed="true" Name="Bibliography"/>
504  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
505   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
506  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
507  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
508  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
509  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
510  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
511  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
512  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
513  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
514  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
515  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
516  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
517  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
518  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
519  <w:LsdException Locked="false" Priority="46"
520   Name="Grid Table 1 Light Accent 1"/>
521  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
522  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
523  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
524  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
525  <w:LsdException Locked="false" Priority="51"
526   Name="Grid Table 6 Colorful Accent 1"/>
527  <w:LsdException Locked="false" Priority="52"
528   Name="Grid Table 7 Colorful Accent 1"/>
529  <w:LsdException Locked="false" Priority="46"
530   Name="Grid Table 1 Light Accent 2"/>
531  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
532  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
533  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
534  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
535  <w:LsdException Locked="false" Priority="51"
536   Name="Grid Table 6 Colorful Accent 2"/>
537  <w:LsdException Locked="false" Priority="52"
538   Name="Grid Table 7 Colorful Accent 2"/>
539  <w:LsdException Locked="false" Priority="46"
540   Name="Grid Table 1 Light Accent 3"/>
541  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
542  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
543  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
544  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
545  <w:LsdException Locked="false" Priority="51"
546   Name="Grid Table 6 Colorful Accent 3"/>
547  <w:LsdException Locked="false" Priority="52"
548   Name="Grid Table 7 Colorful Accent 3"/>
549  <w:LsdException Locked="false" Priority="46"
550   Name="Grid Table 1 Light Accent 4"/>
551  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
552  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
553  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
554  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
555  <w:LsdException Locked="false" Priority="51"
556   Name="Grid Table 6 Colorful Accent 4"/>
557  <w:LsdException Locked="false" Priority="52"
558   Name="Grid Table 7 Colorful Accent 4"/>
559  <w:LsdException Locked="false" Priority="46"
560   Name="Grid Table 1 Light Accent 5"/>
561  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
562  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
563  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
564  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
565  <w:LsdException Locked="false" Priority="51"
566   Name="Grid Table 6 Colorful Accent 5"/>
567  <w:LsdException Locked="false" Priority="52"
568   Name="Grid Table 7 Colorful Accent 5"/>
569  <w:LsdException Locked="false" Priority="46"
570   Name="Grid Table 1 Light Accent 6"/>
571  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
572  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
573  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
574  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
575  <w:LsdException Locked="false" Priority="51"
576   Name="Grid Table 6 Colorful Accent 6"/>
577  <w:LsdException Locked="false" Priority="52"
578   Name="Grid Table 7 Colorful Accent 6"/>
579  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
580  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
581  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
582  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
583  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
584  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
585  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
586  <w:LsdException Locked="false" Priority="46"
587   Name="List Table 1 Light Accent 1"/>
588  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
589  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
590  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
591  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
592  <w:LsdException Locked="false" Priority="51"
593   Name="List Table 6 Colorful Accent 1"/>
594  <w:LsdException Locked="false" Priority="52"
595   Name="List Table 7 Colorful Accent 1"/>
596  <w:LsdException Locked="false" Priority="46"
597   Name="List Table 1 Light Accent 2"/>
598  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
599  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
600  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
601  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
602  <w:LsdException Locked="false" Priority="51"
603   Name="List Table 6 Colorful Accent 2"/>
604  <w:LsdException Locked="false" Priority="52"
605   Name="List Table 7 Colorful Accent 2"/>
606  <w:LsdException Locked="false" Priority="46"
607   Name="List Table 1 Light Accent 3"/>
608  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
609  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
610  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
611  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
612  <w:LsdException Locked="false" Priority="51"
613   Name="List Table 6 Colorful Accent 3"/>
614  <w:LsdException Locked="false" Priority="52"
615   Name="List Table 7 Colorful Accent 3"/>
616  <w:LsdException Locked="false" Priority="46"
617   Name="List Table 1 Light Accent 4"/>
618  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
619  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
620  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
621  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
622  <w:LsdException Locked="false" Priority="51"
623   Name="List Table 6 Colorful Accent 4"/>
624  <w:LsdException Locked="false" Priority="52"
625   Name="List Table 7 Colorful Accent 4"/>
626  <w:LsdException Locked="false" Priority="46"
627   Name="List Table 1 Light Accent 5"/>
628  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
629  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
630  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
631  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
632  <w:LsdException Locked="false" Priority="51"
633   Name="List Table 6 Colorful Accent 5"/>
634  <w:LsdException Locked="false" Priority="52"
635   Name="List Table 7 Colorful Accent 5"/>
636  <w:LsdException Locked="false" Priority="46"
637   Name="List Table 1 Light Accent 6"/>
638  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
639  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
640  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
641  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
642  <w:LsdException Locked="false" Priority="51"
643   Name="List Table 6 Colorful Accent 6"/>
644  <w:LsdException Locked="false" Priority="52"
645   Name="List Table 7 Colorful Accent 6"/>
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1173<div class=WordSection1>
1174
1175<h1><span style='mso-fareast-font-family:"Times New Roman"'>Combined XN
1176Rietveld refinement with TOF data in GSAS-II<o:p></o:p></span></h1>
1177
1178<BL><LI>
1179  <B>A video version of this tutorial is available at
1180<A href="https://anl.box.com/v/TOFcombinedXNRietveldrefinemen" target="_blank">
1181https://anl.box.com/v/TOFcombinedXNRietveldrefinemen</A></B>
1182  <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1183</BL>
1184 
1185<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
1186
1187<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
1188structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
1189from powder diffraction data collected at both APS and at the SNS both at room
1190temperature. The data consists of one x-ray powder pattern collected on 11BM at
1191&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
1192(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
1193of the starting materials (CaF<sub>2</sub>). NAC gives a very sharp diffraction
1194pattern (sharper than SRM 660b) and thus can be used as a secondary standard
1195(cubic I2<sub>1</sub>3, a~10.25Å). If you have not done so already, start
1196GSAS-II.</p>
1197
1198<h2>Step 1. Import the phases</h2>
1199
1200<p class=MsoNormal>There are many ways to enter phase information into GSAS-II.
1201Here we will simply extract it from an old GSAS .EXP file. To begin do <b
1202style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1203mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Phase/from
1204GSAS .EXP file</span></b> from the main GSAS-II data tree menu; a file dialog
1205box will appear. Find the file <b style='mso-bidi-font-weight:normal'><span
1206style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1207mso-hansi-theme-font:minor-latin'>TOF-CW Joint Refinement/data/NAC-2015A.EXP</span></b>,
1208select it and press <b style='mso-bidi-font-weight:normal'><span
1209style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1210mso-hansi-theme-font:minor-latin'>Open</span></b>. A popup window asking <b
1211style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1212mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
1213file you want<span class=GramE>?<span style='font-family:"Times New Roman",serif;
1214font-weight:normal'>;</span></span></span></b> it should obviously look like
1215the right stuff so press <b style='mso-bidi-font-weight:normal'><span
1216style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1217mso-hansi-theme-font:minor-latin'>Yes</span></b>. Select <b style='mso-bidi-font-weight:
1218normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1219minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> from the <b
1220style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1221mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1222data</span></b> popup and use the name <b style='mso-bidi-font-weight:normal'><span
1223style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1224mso-hansi-theme-font:minor-latin'>NAC</span></b> offered in the <b
1225style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1226mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit phase
1227name</span></b> popup. After pressing <b style='mso-bidi-font-weight:normal'><span
1228style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1229mso-hansi-theme-font:minor-latin'>OK</span></b>, the General page will appear
1230on the Phase Data for NAC window</p>
1231
1232<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1233 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1234 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1235 <v:stroke joinstyle="miter"/>
1236 <v:formulas>
1237  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1238  <v:f eqn="sum @0 1 0"/>
1239  <v:f eqn="sum 0 0 @1"/>
1240  <v:f eqn="prod @2 1 2"/>
1241  <v:f eqn="prod @3 21600 pixelWidth"/>
1242  <v:f eqn="prod @3 21600 pixelHeight"/>
1243  <v:f eqn="sum @0 0 1"/>
1244  <v:f eqn="prod @6 1 2"/>
1245  <v:f eqn="prod @7 21600 pixelWidth"/>
1246  <v:f eqn="sum @8 21600 0"/>
1247  <v:f eqn="prod @7 21600 pixelHeight"/>
1248  <v:f eqn="sum @10 21600 0"/>
1249 </v:formulas>
1250 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1251 <o:lock v:ext="edit" aspectratio="t"/>
1252</v:shapetype><v:shape id="Picture_x0020_31" o:spid="_x0000_i1052" type="#_x0000_t75"
1253 style='width:468pt;height:286.5pt;visibility:visible;mso-wrap-style:square'>
1254 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image002.png"
1255  o:title=""/>
1256</v:shape><![endif]--><![if !vml]><img width=624 height=382
1257src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image004.gif"
1258v:shapes="Picture_x0020_31"><![endif]></span></p>
1259
1260<p class=MsoNormal>Now repeat the process (start with <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'>Import</span></b>…) except select
1263<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1264mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1265from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1266mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1267data</span></b> <span class=GramE>popup</span>. Use the offered <b
1268style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1269mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1270for the name and press <b style='mso-bidi-font-weight:normal'><span
1271style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1272mso-hansi-theme-font:minor-latin'>OK</span></b>; the General page for Phase
1273Data for CaF2 will be shown.</p>
1274
1275<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1276 id="Picture_x0020_32" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:468pt;
1277 height:286.5pt;visibility:visible;mso-wrap-style:square'>
1278 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.png"
1279  o:title=""/>
1280</v:shape><![endif]--><![if !vml]><img width=624 height=382
1281src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image008.gif"
1282v:shapes="Picture_x0020_32"><![endif]></span></p>
1283
1284<p class=MsoNormal>You can look at the various tabs to see what was extracted
1285from the .EXP file. For example, NAC should have anisotropic thermal
1286parameters.</p>
1287
1288<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1289 id="Picture_x0020_33" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:468pt;
1290 height:111.75pt;visibility:visible;mso-wrap-style:square'>
1291 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image010.png"
1292  o:title=""/>
1293</v:shape><![endif]--><![if !vml]><img width=624 height=149
1294src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image012.gif"
1295v:shapes="Picture_x0020_33"><![endif]></span></p>
1296
1297<h2>Step 2. Import the data and set limits</h2>
1298
1299<p class=MsoNormal>There are three different data sets to be imported for this
1300exercise. As they have different instrument parameter sets (more about this in
1301a bit), they have to be imported one at a time. Multiple data files using the
1302same instrument parameter file may be loaded together into GSAS-II. We will
1303begin with the x-ray data; do <b style='mso-bidi-font-weight:normal'><span
1304style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1305mso-hansi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data file
1306</span></b>from the main GSAS-II data tree menu. Again a file dialog box will
1307appear; select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1308"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1309minor-latin'>TOF-CW Joint Refinement/data/11BM_NAC.fxye</span></b> and press <b
1310style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1311mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1312Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1313mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1314on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1315mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
1316file you want?</span></b> popup window. A new file dialog box will appear
1317wanting the name of the corresponding instrument parameter file; select <b
1318style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1319mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>11bm_gsas.prm</span></b>
1320and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1321mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1322After a pause, the powder pattern will be shown on the plot and a popup window <b
1323style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1324mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1325phase(s)</span></b> will appear. Select both <b style='mso-bidi-font-weight:
1326normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1327minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> and <b
1328style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1329mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1330to connect them both to this data and press <b style='mso-bidi-font-weight:
1331normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1332minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1333style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1334mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1335from the GSAS-II data tree under the PWDR 11BM entry; a small data window will
1336appear</p>
1337
1338<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1339 id="Picture_x0020_34" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:391.5pt;
1340 height:152.25pt;visibility:visible;mso-wrap-style:square'>
1341 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image014.png"
1342  o:title=""/>
1343</v:shape><![endif]--><![if !vml]><img width=522 height=203
1344src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image016.gif"
1345v:shapes="Picture_x0020_34"><![endif]></span></p>
1346
1347<p class=MsoNormal>Change the <span class=SpellE><b style='mso-bidi-font-weight:
1348normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1349minor-latin;mso-hansi-theme-font:minor-latin'>Tmin</span></b></span><b
1350style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1351mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> changed</span></b>
1352to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1353mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b>
1354and pick a clear spot in the pattern (zoom in beforehand) somewhere around
13552&#920;=32°. Use the right mouse button with the cursor on a data point to do
1356this. A vertical red dashed line will appear where the upper limit is set. All
1357zoom buttons must be off to do this pick.</p>
1358
1359<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1360 id="Picture_x0020_35" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:468pt;
1361 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1362 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image018.png"
1363  o:title=""/>
1364</v:shape><![endif]--><![if !vml]><img width=624 height=535
1365src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image020.gif"
1366v:shapes="Picture_x0020_35"><![endif]></span></p>
1367
1368<p class=MsoNormal>My pick is shown and the Limits window is something like</p>
1369
1370<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1371 id="Picture_x0020_36" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:391.5pt;
1372 height:152.25pt;visibility:visible;mso-wrap-style:square'>
1373 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image022.png"
1374  o:title=""/>
1375</v:shape><![endif]--><![if !vml]><img width=522 height=203
1376src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image024.gif"
1377v:shapes="Picture_x0020_36"><![endif]></span></p>
1378
1379<p class=MsoNormal>Now we’ll import the 1<sup>st</sup> TOF powder pattern; do
1380the same <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1381mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>
1382command as above and <b style='mso-bidi-font-weight:normal'><span
1383style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1384mso-hansi-theme-font:minor-latin'>pick PG_22048.gsa</span></b>. The <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'>Is this<span
1387class=GramE>..</span> </span></b>window will show</p>
1388
1389<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1390 id="Picture_x0020_37" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:304.5pt;
1391 height:170.25pt;visibility:visible;mso-wrap-style:square'>
1392 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image026.png"
1393  o:title=""/>
1394</v:shape><![endif]--><![if !vml]><img width=406 height=227
1395src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
1396v:shapes="Picture_x0020_37"><![endif]></span></p>
1397
1398<p class=MsoNormal>Note that this is the 1.066A time frame. Press <b
1399style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>;
1401the instrument parameter file dialog box will appear but nothing seems suitable.</p>
1402
1403<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1404 id="Picture_x0020_38" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
1405 height:165.75pt;visibility:visible;mso-wrap-style:square'>
1406 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.png"
1407  o:title=""/>
1408</v:shape><![endif]--><![if !vml]><img width=624 height=221
1409src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
1410v:shapes="Picture_x0020_38"><![endif]></span></p>
1411
1412<p class=MsoNormal>Select from the <b style='mso-bidi-font-weight:normal'><span
1413style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1414mso-hansi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file</span></b>
1415pull down the next entry, <b style='mso-bidi-font-weight:normal'><span
1416style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1417mso-hansi-theme-font:minor-latin'>GSAS-II <span class=SpellE>iparm</span> file
1418(*.<span class=SpellE>instparm</span>)</span></b>; the file dialog box will
1419show two new &amp; different <span class=SpellE>instparm</span> files. </p>
1420
1421<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1422 id="Picture_x0020_39" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:468pt;
1423 height:165.75pt;visibility:visible;mso-wrap-style:square'>
1424 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.png"
1425  o:title=""/>
1426</v:shape><![endif]--><![if !vml]><img width=624 height=221
1427src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
1428v:shapes="Picture_x0020_39"><![endif]></span></p>
1429
1430<p class=MsoNormal>Select the <span style='font-family:"Calibri",sans-serif;
1431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1066</span>
1432one (for the 1.066A frame) and press <b style='mso-bidi-font-weight:normal'><span
1433style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1434mso-hansi-theme-font:minor-latin'>Open</span></b>. Again you will see the <b
1435style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1436mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1437phase(s)</span></b> popup; select both phases and press <b style='mso-bidi-font-weight:
1438normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1439minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1440style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1441mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>;
1442a small Data window will appear</p>
1443
1444<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1445 id="Picture_x0020_10" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:225pt;
1446 height:195pt;visibility:visible;mso-wrap-style:square'>
1447 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image019.png"
1448  o:title=""/>
1449</v:shape><![endif]--><![if !vml]><img width=300 height=260
1450src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
1451v:shapes="Picture_x0020_10"><![endif]></span></p>
1452
1453<p class=MsoNormal>And the plot will show two vertical dashed lines (you may
1454have to press the ‘Home’ button to make it show full scale). The upper one is
1455ok where it is but the lower one must be moved to a more reasonable place. Zoom
1456in on the low TOF end of the data. Find a place where there are still peaks and
1457put the lower limit into a convenient gap. I chose a point where d~0.52A.</p>
1458
1459<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1460 id="Picture_x0020_40" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1461 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1462 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.png"
1463  o:title=""/>
1464</v:shape><![endif]--><![if !vml]><img width=624 height=535
1465src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
1466v:shapes="Picture_x0020_40"><![endif]></span></p>
1467
1468<p class=MsoNormal>Finally, we’ll now load the third data set. Do<b
1469style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1470mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>
1471Import/Powder data…</span></b> as before and select <b style='mso-bidi-font-weight:
1472normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1473minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049.gsa</span></b>. Press <b
1474style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1475mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>
1476and note that this data is from the 2.665A frame. Again you’ll have to select <b
1477style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1478mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>GSAS-II <span
1479class=SpellE>iparm</span> file (*.<span class=SpellE>instparm</span>) </span></b>from
1480the pulldown; pick the <b style='mso-bidi-font-weight:normal'><span
1481style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1482mso-hansi-theme-font:minor-latin'>POWGEN_2665.instprm</span></b> file and press
1483<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1484mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1485Again you will see the <b style='mso-bidi-font-weight:normal'><span
1486style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1487mso-hansi-theme-font:minor-latin'>Add to phase(s)</span></b> popup; select both
1488phases and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1489"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1490minor-latin'>OK</span></b>. As this is the longer d-spacing portion of the
1491pattern, peaks are clearly visible over the entire range of TOF so we need not
1492change the limits. This finishes the import portion of the exercise and is a
1493good time to save the project; do <b style='mso-bidi-font-weight:normal'><span
1494style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1495mso-hansi-theme-font:minor-latin'>File/save as…</span></b> from the main
1496GSAS-II data tree menu. I named it <b style='mso-bidi-font-weight:normal'><span
1497style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1498mso-hansi-theme-font:minor-latin'>NX on NAC</span></b>.</p>
1499
1500<h2>Step 3. Initial Rietveld refinement</h2>
1501
1502<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
1503background and the histogram scale factors are automatically set for
1504refinement. Select <b style='mso-bidi-font-weight:normal'><span
1505style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1506mso-hansi-theme-font:minor-latin'>Controls</span></b> from the GSAS-II data
1507tree</p>
1508
1509<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1510 id="Picture_x0020_41" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:468pt;
1511 height:177.75pt;visibility:visible;mso-wrap-style:square'>
1512 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.png"
1513  o:title=""/>
1514</v:shape><![endif]--><![if !vml]><img width=624 height=237
1515src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
1516v:shapes="Picture_x0020_41"><![endif]></span></p>
1517
1518<p class=MsoNormal>These defaults are ok so do <b style='mso-bidi-font-weight:
1519normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1520minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. A
1521progress bar will appear that tracks the residuals for each data set; finally a
1522result popup will show the overall <span class=SpellE>Rw</span> (I got 51%).
1523Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1524mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>
1525to load the results. The fit to the x-ray data is quite poor; a zoom in that
1526shows a NAC and a CaF<sub>2</sub> peak shows the major problem namely the
1527relative amounts of each are wrong. The NAC peaks also appear to be sharper
1528than what is calculated.</p>
1529
1530<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1531 id="Picture_x0020_42" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468pt;
1532 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1533 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.png"
1534  o:title=""/>
1535</v:shape><![endif]--><![if !vml]><img width=624 height=535
1536src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
1537v:shapes="Picture_x0020_42"><![endif]></span></p>
1538
1539<p class=MsoNormal>The neutron patterns have a similar problem and the 1<sup>st</sup>
1540one could use more background terms. Go to the <b style='mso-bidi-font-weight:
1541normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1542minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b> item under <b
1543style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1544mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1545PG3_22048.gsa Bank 1</span></b> and change the <b style='mso-bidi-font-weight:
1546normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1547minor-latin;mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1548to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1549mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1550Do the same for the other neutron pattern. Next go to the <b style='mso-bidi-font-weight:
1551normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1552minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC</span></b> in the
1553GSASII data tree and select the <b style='mso-bidi-font-weight:normal'><span
1554style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1555mso-hansi-theme-font:minor-latin'>Data</span></b> tab in the Phase Data window.</p>
1556
1557<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1558 id="Picture_x0020_43" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
1559 height:285pt;visibility:visible;mso-wrap-style:square'>
1560 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.png"
1561  o:title=""/>
1562</v:shape><![endif]--><![if !vml]><img width=624 height=380
1563src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
1564v:shapes="Picture_x0020_43"><![endif]></span></p>
1565
1566<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1567
1568<p class=MsoNormal>This contains a number of nonstructural parameters of
1569interest for the NAC phase as seen in the 11BM powder pattern. These include
1570Phase fraction, size and strain parameters as well as preferred orientation and
1571macroscopic strain parameters perhaps associated with thermal expansion. There
1572are similar sets of these parameters for NAC in the two neutron TOF patters and
1573for CaF<sub>2</sub> in all three patterns. The default values are normally
1574reasonable starting points for a refinement; however the extreme sharpness of
1575the 11BM NAC peaks suggest that the <span class=SpellE><b style='mso-bidi-font-weight:
1576normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1577minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> value
1578is too high; change it to <b style='mso-bidi-font-weight:normal'><span
1579style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1580mso-hansi-theme-font:minor-latin'>100.0</span></b>; we will probably not refine
1581it. Then select the <b style='mso-bidi-font-weight:normal'><span
1582style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1583mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it
1584will be refined. We want these values and refinement flags to be used for the
1585two neutron TOF patterns as well. Do <b style='mso-bidi-font-weight:normal'><span
1586style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1587mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Copy
1588Data</span></b>; a popup box will allow you to select the data sets to be
1589copied to. <b style='mso-bidi-font-weight:normal'><span style='font-family:
1590"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1591minor-latin'>Set All</span></b> of them and press <b style='mso-bidi-font-weight:
1592normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1593minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>; this will copy the
1594values and refinement flags to the other two histograms.</p>
1595
1596<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
1597mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span>
1598phase from the data tree; the <b style='mso-bidi-font-weight:normal'><span
1599style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1600mso-hansi-theme-font:minor-latin'>Data</span></b> page will be repainted.
1601Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1602"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1603minor-latin'>PWDR 11BM…</span></b> data set and only check the <b
1604style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1605mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase
1606fraction</span></b> box. The default values are ok in this case. Then do <b
1607style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1608mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1609minor-latin'>Edit Phase/Copy Flags</span></b>. This only copies the refinement
1610flags and model choices, and is useful if you don’t want to copy the values.</p>
1611
1612<p class=MsoNormal>Now the set of parameters include some background
1613coefficients and 9 scale factors for two phases in three histograms (powder
1614patterns) which is 3 too many for refinement (a singular matrix would result).
1615We need to provide 3 constraints to reduce this. Select the <b
1616style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1617mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
1618item from the GSAS-II data tree; an empty tabbed window is displayed.</p>
1619
1620<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1621 id="Picture_x0020_44" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1622 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1623 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.png"
1624  o:title=""/>
1625</v:shape><![endif]--><![if !vml]><img width=624 height=261
1626src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
1627v:shapes="Picture_x0020_44"><![endif]></span></p>
1628
1629<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1630style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1631mso-hansi-theme-font:minor-latin'>Histogram/Phase constraint</span></b> tab;
1632the window is still empty. What we want to do is constrain the sum of the NAC
1633and CaF2 phase fractions to be one for each histogram. GSAS-II will apply these
1634constraints to the values during the refinement; unlike in older programs
1635(GSAS, TOPAS &amp; FULLPROF) we do not need to preset the values. To begin do <b
1636style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1637mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Constr<span
1638class=GramE>./</span>Add constraint</span></b> <b style='mso-bidi-font-weight:
1639normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1640minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>equation</span></b>
1641from the Constraints menu; a popup window will appear</p>
1642
1643<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1644 id="Picture_x0020_45" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1645 height:299.25pt;visibility:visible;mso-wrap-style:square'>
1646 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image088.png"
1647  o:title=""/>
1648</v:shape><![endif]--><![if !vml]><img width=624 height=399
1649src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image089.gif"
1650v:shapes="Picture_x0020_45"><![endif]></span></p>
1651
1652<p class=MsoNormal>All the possible phase/histogram variables are listed. The
1653prefix to each name indicates the phase (p) and histogram (h) for that
1654parameter as p:h:name. The phase and histogram numbering begin with zero. The
1655text following the name identifies the particular phase and histogram for each
1656parameter along with a short description. Here we want the phase fraction for
1657NAC in the 11BM data set (<b style='mso-bidi-font-weight:normal'><span
1658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1659mso-hansi-theme-font:minor-latin'>0:0<span class=GramE>:Scale</span></span></b>);
1660select it and press <b style='mso-bidi-font-weight:normal'><span
1661style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1662mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window will appear
1663with all the parameters that could be constrained to the 1<sup>st</sup> one
1664chosen, here only Scale parameters</p>
1665
1666<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1667 id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:441.75pt;
1668 height:254.25pt;visibility:visible;mso-wrap-style:square'>
1669 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image090.png"
1670  o:title=""/>
1671</v:shape><![endif]--><![if !vml]><img width=589 height=339
1672src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image091.gif"
1673v:shapes="Picture_x0020_46"><![endif]></span><span
1674style='mso-spacerun:yes'> </span></p>
1675
1676<p class=MsoNormal>Here you can select one or more parameters to form the
1677constraint. In this case we only want 0:0<span class=GramE>:Scale</span> and
16781:0:Scale so that the two phase fractions are constrained just for the 11BM
1679data. Select (check box) for <b style='mso-bidi-font-weight:normal'><span
1680style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1681mso-hansi-theme-font:minor-latin'>1:0<span class=GramE>:Scale</span></span></b>
1682and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1684The constraint will be shown on the Constraints window</p>
1685
1686<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1687 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
1688 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1689 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image092.png"
1690  o:title=""/>
1691</v:shape><![endif]--><![if !vml]><img width=624 height=261
1692src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image093.gif"
1693v:shapes="Picture_x0020_47"><![endif]></span></p>
1694
1695<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
1696You can edit the constraint changing multipliers and sum if need be, but that
1697is not needed here. Now repeat the process for each of the neutron TOF
1698histograms; constrain <b style='mso-bidi-font-weight:normal'><span
1699style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1700mso-hansi-theme-font:minor-latin'>0:1<span class=GramE>:Scale</span></span></b>
1701and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1702mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:1:Scale</span></b>
1703for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22048</span></b>
1705data and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1706mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:2:Scale</span></b>
1707and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1708mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:2:Scale</span></b>
1709for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1710mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049</span></b>
1711data. When done your Constraint page should look like.</p>
1712
1713<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1714 id="Picture_x0020_48" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
1715 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1716 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image094.png"
1717  o:title=""/>
1718</v:shape><![endif]--><![if !vml]><img width=624 height=261
1719src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image095.gif"
1720v:shapes="Picture_x0020_48"><![endif]></span></p>
1721
1722<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
1723style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1724mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the result is
1725much improved, I got <span class=SpellE>R<sub>w</sub></span> ~ 19%.</p>
1726
1727<h2>Step 4. Continued Rietveld refinement – nonstructural parameters </h2>
1728
1729<p class=MsoNormal>In looking over the patterns, the most apparent causes for
1730the difference between the observed data and the calculated patterns depends on
1731the type of data. For example, the 11BM result seems to suffer from broadening
1732issues, namely the observed peak is narrower than the calculated one. That goes
1733back to the fact that NAC is more crystalline than the materials used to
1734calibrate that diffractometer (a mixture of SRM 640c and SRM 676a – Si &amp; Al<sub>2</sub>O<sub>3</sub>,
1735respectively). So it probably would be useful to refine U, V &amp; W in the
1736Instrument Parameters for PWDR 11BM_NAC.fxye; find this in the GSAS-II data
1737tree and check the <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'>U</span></b>, <b style='mso-bidi-font-weight:
1740normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1741minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b> &amp; <b
1742style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1743mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W Refine?</span></b>
1744boxes.</p>
1745
1746<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1747 id="Picture_x0020_49" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:384pt;
1748 height:299.25pt;visibility:visible;mso-wrap-style:square'>
1749 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image096.png"
1750  o:title=""/>
1751</v:shape><![endif]--><![if !vml]><img width=512 height=399
1752src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image097.gif"
1753v:shapes="Picture_x0020_49"><![endif]></span><span
1754style='mso-spacerun:yes'> </span></p>
1755
1756<p class=MsoNormal>A common problem with Debye-<span class=SpellE>Scherrer</span>
1757data collections is that the sample position is displaced slightly from the
17582&#920; axis. Select the <b style='mso-bidi-font-weight:normal'><span
1759style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1760mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> item for the
176111BM data set.</p>
1762
1763<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1764 id="Picture_x0020_50" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:429.75pt;
1765 height:6in;visibility:visible;mso-wrap-style:square'>
1766 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image098.png"
1767  o:title=""/>
1768</v:shape><![endif]--><![if !vml]><img width=573 height=576
1769src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image099.gif"
1770v:shapes="Picture_x0020_50"><![endif]></span><span
1771style='mso-spacerun:yes'> </span></p>
1772
1773<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1774style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1775mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> for 11BM is 1
1776meter; put <b style='mso-bidi-font-weight:normal'><span style='font-family:
1777"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1778minor-latin'>1000.0</span></b> for that value. The <b style='mso-bidi-font-weight:
1779normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1780minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1781parameter can be refined for a short angular scan (we only went to ~32°
17822&#920;. To do Sample Y displacement requires a scan covering &gt;90° 2&#920;.
1783Check only the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1784"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1785minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b> box; the <b
1786style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1787mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
1788scale factor</span></b> box was set by default.</p>
1789
1790<p class=MsoNormal>We happened to start with a very good estimate for the NAC
1791and CaF<sub>2</sub> lattice parameters, but we should refine them both anyway.
1792Select each phase in turn from the GSAS-II data tree and set the <b
1793style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1794mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
1795ce</span></b>ll box for each in the General page (shown by default).</p>
1796
1797<p class=MsoNormal>Looking at the two neutron TOF patterns seems to show mostly
1798peak displacement problems in the &#955;=1.066Å one (higher resolution &amp;
1799sharper peaks). We have already selected to refine lattice parameters and the
1800diffractometer constants (<span class=SpellE>difC</span>, etc.) were set from
1801fitting standards (see the Calibration of a TOF powder diffractometer to see
1802how this is done) so all that remains is a thermal expansion effect arising
1803from small difference in data collection temperature between 11BM and POWGEN.
1804The parameters for this are found on the Data tab for each phase. Select <b
1805style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1806mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b>
1807from the GSAS-II data tree and select the <b style='mso-bidi-font-weight:normal'><span
1808style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1809mso-hansi-theme-font:minor-latin'>Data</span></b> tab. Select the <b
1810style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1811mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1812PG3_22048.gsa Bank 1</span></b> data. Select the <b style='mso-bidi-font-weight:
1813normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1814minor-latin;mso-hansi-theme-font:minor-latin'>D11</span></b> box; your window
1815should look like</p>
1816
1817<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1818 id="Picture_x0020_51" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
1819 height:411.75pt;visibility:visible;mso-wrap-style:square'>
1820 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image100.png"
1821  o:title=""/>
1822</v:shape><![endif]--><![if !vml]><img width=624 height=549
1823src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image101.gif"
1824v:shapes="Picture_x0020_51"><![endif]></span></p>
1825
1826<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
1827
1828<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1829 id="Picture_x0020_52" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
1830 height:411.75pt;visibility:visible;mso-wrap-style:square'>
1831 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image102.png"
1832  o:title=""/>
1833</v:shape><![endif]--><![if !vml]><img width=624 height=549
1834src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image103.gif"
1835v:shapes="Picture_x0020_52"><![endif]></span></p>
1836
1837<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
1838style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1839mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
1840from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables
1841will proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
1842was 8.16% when done. The console shows some useful details on the progress of
1843each refinement cycle.</p>
1844
1845<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1846 id="Picture_x0020_24" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468.75pt;
1847 height:99pt;visibility:visible;mso-wrap-style:square'>
1848 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
1849  o:title=""/>
1850</v:shape><![endif]--><![if !vml]><img width=625 height=132
1851src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image104.gif"
1852v:shapes="Picture_x0020_24"><![endif]></span></p>
1853
1854<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has
1855essentially leveled out and the Delta is close to zero for the last cycle.
1856Delta is &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span
1857class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the
1858damping used in the least squares. Here some damping was needed (minimum
1859&#955;=10<sup>-5</sup>). Look at the Covariance matrix (item in tree).</p>
1860
1861<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1862 id="Picture_x0020_53" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
1863 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1864 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image105.png"
1865  o:title=""/>
1866</v:shape><![endif]--><![if !vml]><img width=624 height=535
1867src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image106.gif"
1868v:shapes="Picture_x0020_53"><![endif]></span></p>
1869
1870<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
1871class=SpellE>esds</span> on the diagonal and <span class=SpellE>covariances</span>
1872elsewhere. There are high covariance terms between the U, V &amp; W profile
1873coefficients for the 11BM data and some amongst the various background
1874parameters; this probably necessitated the <span class=SpellE>Levenberg</span>-Marquardt
1875damping. </p>
1876
1877<h2>Step 5. Structure refinement</h2>
1878
1879<p class=MsoNormal>Now that all the nonstructural parameters seem to be dealt
1880with, we can include the crystal structure parameters in the refinement. Select
1881the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1882mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC </span></b>entry
1883from the GSAS-II data tree and choose the <b style='mso-bidi-font-weight:normal'><span
1884style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1885mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab; the Atoms table will be
1886shown.</p>
1887
1888<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1889 id="Picture_x0020_54" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
1890 height:163.5pt;visibility:visible;mso-wrap-style:square'>
1891 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image107.png"
1892  o:title=""/>
1893</v:shape><![endif]--><![if !vml]><img width=624 height=218
1894src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image108.gif"
1895v:shapes="Picture_x0020_54"><![endif]></span></p>
1896
1897<p class=MsoNormal>To refine parameters double click the <b style='mso-bidi-font-weight:
1898normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1899minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column heading;
1900a Refinement controls popup will show.</p>
1901
1902<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1903 id="Picture_x0020_55" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:171.75pt;
1904 height:150pt;visibility:visible;mso-wrap-style:square'>
1905 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image109.png"
1906  o:title=""/>
1907</v:shape><![endif]--><![if !vml]><img width=229 height=200
1908src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image110.gif"
1909v:shapes="Picture_x0020_55"><![endif]></span></p>
1910
1911<p class=MsoNormal>Select both <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'>X-coordinates</span></b> and <b
1914style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U-thermal
1916parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
1917style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1918mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
1919style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
1920positions, GSAS-II will determine the refinement rules for these. The Atoms
1921window will show the selected flags.</p>
1922
1923<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1924 id="Picture_x0020_56" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
1925 height:163.5pt;visibility:visible;mso-wrap-style:square'>
1926 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image111.png"
1927  o:title=""/>
1928</v:shape><![endif]--><![if !vml]><img width=624 height=218
1929src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image112.gif"
1930v:shapes="Picture_x0020_56"><![endif]></span></p>
1931
1932<p class=MsoNormal>Do this for <b style='mso-bidi-font-weight:normal'><span
1933style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1934mso-hansi-theme-font:minor-latin'>Phases/CaF2</span></b> although you need not
1935bother setting <b style='mso-bidi-font-weight:normal'><span style='font-family:
1936"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1937minor-latin'>X-coordinates</span></b> as they are fixed in <span class=GramE>this</span>
1938structure.</p>
1939
1940<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1941style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1942mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure
1943convergence; my <span class=SpellE>R<sub>w</sub></span>=7.822%.</p>
1944
1945<h2>Step 6. Further work</h2>
1946
1947<p class=MsoNormal>You can now add parameters that haven’t been looked at
1948earlier. These include size &amp; <span class=SpellE>mustrain</span> for each
1949phase in each data set. These should be made equivalent as appropriate;
1950otherwise they may take on odd values in some cases. After including them, my
1951residual was <span class=SpellE>R<sub>w</sub></span>=6.834% for 75 parameters
1952and 40243 profile observations.</p>
1953
1954</div>
1955
1956</body>
1957
1958</html>
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