source: Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm @ 3074

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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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1172
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<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
1179
1180<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
1181structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
1182from powder diffraction data collected at both APS and at the SNS both at room
1183temperature. The data consists of one x-ray powder pattern collected on 11BM at
1184&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
1185(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
1186of the starting materials (CaF<sub>2</sub>). NAC gives a very sharp diffraction
1187pattern (sharper than SRM 660b) and thus can be used as a secondary standard
1188(cubic I2<sub>1</sub>3, a~10.25Å). If you have not done so already, start
1189GSAS-II.</p>
1190
1191<h2>Step 1. Import the phases</h2>
1192
1193<p class=MsoNormal>There are many ways to enter phase information into GSAS-II.
1194Here we will simply extract it from an old GSAS .EXP file. To begin do <b
1195style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1196mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Phase/from
1197GSAS .EXP file</span></b> from the main GSAS-II data tree menu; a file dialog
1198box will appear. Find the file <b style='mso-bidi-font-weight:normal'><span
1199style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1200mso-hansi-theme-font:minor-latin'>TOF-CW Joint Refinement/data/NAC-2015A.EXP</span></b>,
1201select it and press <b style='mso-bidi-font-weight:normal'><span
1202style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1203mso-hansi-theme-font:minor-latin'>Open</span></b>. A popup window asking <b
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1205mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
1206file you want<span class=GramE>?<span style='font-family:"Times New Roman",serif;
1207font-weight:normal'>;</span></span></span></b> it should obviously look like
1208the right stuff so 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'>Yes</span></b>. Select <b style='mso-bidi-font-weight:
1211normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1212minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> from the <b
1213style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1214mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1215data</span></b> popup and use the name <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'>NAC</span></b> offered in the <b
1218style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1219mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit phase
1220name</span></b> popup. After pressing <b style='mso-bidi-font-weight:normal'><span
1221style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1222mso-hansi-theme-font:minor-latin'>OK</span></b>, the General page will appear
1223on the Phase Data for NAC window</p>
1224
1225<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1226 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1227 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1228 <v:stroke joinstyle="miter"/>
1229 <v:formulas>
1230  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1231  <v:f eqn="sum @0 1 0"/>
1232  <v:f eqn="sum 0 0 @1"/>
1233  <v:f eqn="prod @2 1 2"/>
1234  <v:f eqn="prod @3 21600 pixelWidth"/>
1235  <v:f eqn="prod @3 21600 pixelHeight"/>
1236  <v:f eqn="sum @0 0 1"/>
1237  <v:f eqn="prod @6 1 2"/>
1238  <v:f eqn="prod @7 21600 pixelWidth"/>
1239  <v:f eqn="sum @8 21600 0"/>
1240  <v:f eqn="prod @7 21600 pixelHeight"/>
1241  <v:f eqn="sum @10 21600 0"/>
1242 </v:formulas>
1243 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1244 <o:lock v:ext="edit" aspectratio="t"/>
1245</v:shapetype><v:shape id="Picture_x0020_31" o:spid="_x0000_i1052" type="#_x0000_t75"
1246 style='width:468pt;height:286.5pt;visibility:visible;mso-wrap-style:square'>
1247 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image002.png"
1248  o:title=""/>
1249</v:shape><![endif]--><![if !vml]><img width=624 height=382
1250src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image004.gif"
1251v:shapes="Picture_x0020_31"><![endif]></span></p>
1252
1253<p class=MsoNormal>Now repeat the process (start with <b style='mso-bidi-font-weight:
1254normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1255minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>…) except select
1256<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1257mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1258from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1259mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1260data</span></b> <span class=GramE>popup</span>. Use the offered <b
1261style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1262mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1263for the name and press <b style='mso-bidi-font-weight:normal'><span
1264style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1265mso-hansi-theme-font:minor-latin'>OK</span></b>; the General page for Phase
1266Data for CaF2 will be shown.</p>
1267
1268<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1269 id="Picture_x0020_32" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:468pt;
1270 height:286.5pt;visibility:visible;mso-wrap-style:square'>
1271 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.png"
1272  o:title=""/>
1273</v:shape><![endif]--><![if !vml]><img width=624 height=382
1274src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image008.gif"
1275v:shapes="Picture_x0020_32"><![endif]></span></p>
1276
1277<p class=MsoNormal>You can look at the various tabs to see what was extracted
1278from the .EXP file. For example, NAC should have anisotropic thermal
1279parameters.</p>
1280
1281<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1282 id="Picture_x0020_33" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:468pt;
1283 height:111.75pt;visibility:visible;mso-wrap-style:square'>
1284 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image010.png"
1285  o:title=""/>
1286</v:shape><![endif]--><![if !vml]><img width=624 height=149
1287src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image012.gif"
1288v:shapes="Picture_x0020_33"><![endif]></span></p>
1289
1290<h2>Step 2. Import the data and set limits</h2>
1291
1292<p class=MsoNormal>There are three different data sets to be imported for this
1293exercise. As they have different instrument parameter sets (more about this in
1294a bit), they have to be imported one at a time. Multiple data files using the
1295same instrument parameter file may be loaded together into GSAS-II. We will
1296begin with the x-ray data; do <b style='mso-bidi-font-weight:normal'><span
1297style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1298mso-hansi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data file
1299</span></b>from the main GSAS-II data tree menu. Again a file dialog box will
1300appear; select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1301"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1302minor-latin'>TOF-CW Joint Refinement/data/11BM_NAC.fxye</span></b> and press <b
1303style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1304mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1305Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1306mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1307on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1308mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
1309file you want?</span></b> popup window. A new file dialog box will appear
1310wanting the name of the corresponding instrument parameter file; select <b
1311style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1312mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>11bm_gsas.prm</span></b>
1313and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1314mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1315After a pause, the powder pattern will be shown on the plot and a popup window <b
1316style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1317mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1318phase(s)</span></b> will appear. Select both <b style='mso-bidi-font-weight:
1319normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1320minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> and <b
1321style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1322mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1323to connect them both to this data and press <b style='mso-bidi-font-weight:
1324normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1325minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1326style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1327mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1328from the GSAS-II data tree under the PWDR 11BM entry; a small data window will
1329appear</p>
1330
1331<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1332 id="Picture_x0020_34" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:391.5pt;
1333 height:152.25pt;visibility:visible;mso-wrap-style:square'>
1334 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image014.png"
1335  o:title=""/>
1336</v:shape><![endif]--><![if !vml]><img width=522 height=203
1337src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image016.gif"
1338v:shapes="Picture_x0020_34"><![endif]></span></p>
1339
1340<p class=MsoNormal>Change the <span class=SpellE><b style='mso-bidi-font-weight:
1341normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1342minor-latin;mso-hansi-theme-font:minor-latin'>Tmin</span></b></span><b
1343style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> changed</span></b>
1345to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1346mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b>
1347and pick a clear spot in the pattern (zoom in beforehand) somewhere around
13482&#920;=32°. Use the right mouse button with the cursor on a data point to do
1349this. A vertical red dashed line will appear where the upper limit is set. All
1350zoom buttons must be off to do this pick.</p>
1351
1352<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1353 id="Picture_x0020_35" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:468pt;
1354 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1355 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image018.png"
1356  o:title=""/>
1357</v:shape><![endif]--><![if !vml]><img width=624 height=535
1358src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image020.gif"
1359v:shapes="Picture_x0020_35"><![endif]></span></p>
1360
1361<p class=MsoNormal>My pick is shown and the Limits window is something like</p>
1362
1363<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1364 id="Picture_x0020_36" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:391.5pt;
1365 height:152.25pt;visibility:visible;mso-wrap-style:square'>
1366 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image022.png"
1367  o:title=""/>
1368</v:shape><![endif]--><![if !vml]><img width=522 height=203
1369src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image024.gif"
1370v:shapes="Picture_x0020_36"><![endif]></span></p>
1371
1372<p class=MsoNormal>Now we’ll import the 1<sup>st</sup> TOF powder pattern; do
1373the same <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1374mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>
1375command as above and <b style='mso-bidi-font-weight:normal'><span
1376style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1377mso-hansi-theme-font:minor-latin'>pick PG_22048.gsa</span></b>. The <b
1378style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1379mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this<span
1380class=GramE>..</span> </span></b>window will show</p>
1381
1382<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1383 id="Picture_x0020_37" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:304.5pt;
1384 height:170.25pt;visibility:visible;mso-wrap-style:square'>
1385 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image026.png"
1386  o:title=""/>
1387</v:shape><![endif]--><![if !vml]><img width=406 height=227
1388src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
1389v:shapes="Picture_x0020_37"><![endif]></span></p>
1390
1391<p class=MsoNormal>Note that this is the 1.066A time frame. Press <b
1392style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1393mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>;
1394the instrument parameter file dialog box will appear but nothing seems suitable.</p>
1395
1396<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1397 id="Picture_x0020_38" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
1398 height:165.75pt;visibility:visible;mso-wrap-style:square'>
1399 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.png"
1400  o:title=""/>
1401</v:shape><![endif]--><![if !vml]><img width=624 height=221
1402src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
1403v:shapes="Picture_x0020_38"><![endif]></span></p>
1404
1405<p class=MsoNormal>Select from the <b style='mso-bidi-font-weight:normal'><span
1406style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1407mso-hansi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file</span></b>
1408pull down the next entry, <b style='mso-bidi-font-weight:normal'><span
1409style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1410mso-hansi-theme-font:minor-latin'>GSAS-II <span class=SpellE>iparm</span> file
1411(*.<span class=SpellE>instparm</span>)</span></b>; the file dialog box will
1412show two new &amp; different <span class=SpellE>instparm</span> files. </p>
1413
1414<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1415 id="Picture_x0020_39" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:468pt;
1416 height:165.75pt;visibility:visible;mso-wrap-style:square'>
1417 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.png"
1418  o:title=""/>
1419</v:shape><![endif]--><![if !vml]><img width=624 height=221
1420src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
1421v:shapes="Picture_x0020_39"><![endif]></span></p>
1422
1423<p class=MsoNormal>Select the <span style='font-family:"Calibri",sans-serif;
1424mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1066</span>
1425one (for the 1.066A frame) and press <b style='mso-bidi-font-weight:normal'><span
1426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1427mso-hansi-theme-font:minor-latin'>Open</span></b>. Again you will see the <b
1428style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1429mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1430phase(s)</span></b> popup; select both phases and press <b style='mso-bidi-font-weight:
1431normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1432minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1433style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1434mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>;
1435a small Data window will appear</p>
1436
1437<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1438 id="Picture_x0020_10" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:225pt;
1439 height:195pt;visibility:visible;mso-wrap-style:square'>
1440 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image019.png"
1441  o:title=""/>
1442</v:shape><![endif]--><![if !vml]><img width=300 height=260
1443src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
1444v:shapes="Picture_x0020_10"><![endif]></span></p>
1445
1446<p class=MsoNormal>And the plot will show two vertical dashed lines (you may
1447have to press the ‘Home’ button to make it show full scale). The upper one is
1448ok where it is but the lower one must be moved to a more reasonable place. Zoom
1449in on the low TOF end of the data. Find a place where there are still peaks and
1450put the lower limit into a convenient gap. I chose a point where d~0.52A.</p>
1451
1452<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1453 id="Picture_x0020_40" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1454 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1455 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.png"
1456  o:title=""/>
1457</v:shape><![endif]--><![if !vml]><img width=624 height=535
1458src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
1459v:shapes="Picture_x0020_40"><![endif]></span></p>
1460
1461<p class=MsoNormal>Finally, we’ll now load the third data set. Do<b
1462style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1463mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>
1464Import/Powder data…</span></b> as before and select <b style='mso-bidi-font-weight:
1465normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1466minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049.gsa</span></b>. Press <b
1467style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1468mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>
1469and note that this data is from the 2.665A frame. Again you’ll have to select <b
1470style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1471mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>GSAS-II <span
1472class=SpellE>iparm</span> file (*.<span class=SpellE>instparm</span>) </span></b>from
1473the pulldown; pick the <b style='mso-bidi-font-weight:normal'><span
1474style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1475mso-hansi-theme-font:minor-latin'>POWGEN_2665.instprm</span></b> file and press
1476<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1477mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1478Again you will see the <b style='mso-bidi-font-weight:normal'><span
1479style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1480mso-hansi-theme-font:minor-latin'>Add to phase(s)</span></b> popup; select both
1481phases and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1482"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1483minor-latin'>OK</span></b>. As this is the longer d-spacing portion of the
1484pattern, peaks are clearly visible over the entire range of TOF so we need not
1485change the limits. This finishes the import portion of the exercise and is a
1486good time to save the project; do <b style='mso-bidi-font-weight:normal'><span
1487style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1488mso-hansi-theme-font:minor-latin'>File/save as…</span></b> from the main
1489GSAS-II data tree menu. I named it <b style='mso-bidi-font-weight:normal'><span
1490style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1491mso-hansi-theme-font:minor-latin'>NX on NAC</span></b>.</p>
1492
1493<h2>Step 3. Initial Rietveld refinement</h2>
1494
1495<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
1496background and the histogram scale factors are automatically set for
1497refinement. Select <b style='mso-bidi-font-weight:normal'><span
1498style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1499mso-hansi-theme-font:minor-latin'>Controls</span></b> from the GSAS-II data
1500tree</p>
1501
1502<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1503 id="Picture_x0020_41" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:468pt;
1504 height:177.75pt;visibility:visible;mso-wrap-style:square'>
1505 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.png"
1506  o:title=""/>
1507</v:shape><![endif]--><![if !vml]><img width=624 height=237
1508src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
1509v:shapes="Picture_x0020_41"><![endif]></span></p>
1510
1511<p class=MsoNormal>These defaults are ok so do <b style='mso-bidi-font-weight:
1512normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1513minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. A
1514progress bar will appear that tracks the residuals for each data set; finally a
1515result popup will show the overall <span class=SpellE>Rw</span> (I got 51%).
1516Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1517mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>
1518to load the results. The fit to the x-ray data is quite poor; a zoom in that
1519shows a NAC and a CaF<sub>2</sub> peak shows the major problem namely the
1520relative amounts of each are wrong. The NAC peaks also appear to be sharper
1521than what is calculated.</p>
1522
1523<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1524 id="Picture_x0020_42" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468pt;
1525 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1526 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.png"
1527  o:title=""/>
1528</v:shape><![endif]--><![if !vml]><img width=624 height=535
1529src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
1530v:shapes="Picture_x0020_42"><![endif]></span></p>
1531
1532<p class=MsoNormal>The neutron patterns have a similar problem and the 1<sup>st</sup>
1533one could use more background terms. Go to the <b style='mso-bidi-font-weight:
1534normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1535minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b> item under <b
1536style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1537mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1538PG3_22048.gsa Bank 1</span></b> and change the <b style='mso-bidi-font-weight:
1539normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1540minor-latin;mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1541to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1542mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1543Do the same for the other neutron pattern. Next go to the <b style='mso-bidi-font-weight:
1544normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1545minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC</span></b> in the
1546GSASII data tree and select the <b style='mso-bidi-font-weight:normal'><span
1547style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1548mso-hansi-theme-font:minor-latin'>Data</span></b> tab in the Phase Data window.</p>
1549
1550<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1551 id="Picture_x0020_43" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
1552 height:285pt;visibility:visible;mso-wrap-style:square'>
1553 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.png"
1554  o:title=""/>
1555</v:shape><![endif]--><![if !vml]><img width=624 height=380
1556src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
1557v:shapes="Picture_x0020_43"><![endif]></span></p>
1558
1559<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1560
1561<p class=MsoNormal>This contains a number of nonstructural parameters of
1562interest for the NAC phase as seen in the 11BM powder pattern. These include
1563Phase fraction, size and strain parameters as well as preferred orientation and
1564macroscopic strain parameters perhaps associated with thermal expansion. There
1565are similar sets of these parameters for NAC in the two neutron TOF patters and
1566for CaF<sub>2</sub> in all three patterns. The default values are normally
1567reasonable starting points for a refinement; however the extreme sharpness of
1568the 11BM NAC peaks suggest that the <span class=SpellE><b style='mso-bidi-font-weight:
1569normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1570minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> value
1571is too high; change it to <b style='mso-bidi-font-weight:normal'><span
1572style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1573mso-hansi-theme-font:minor-latin'>100.0</span></b>; we will probably not refine
1574it. Then select the <b style='mso-bidi-font-weight:normal'><span
1575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1576mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it
1577will be refined. We want these values and refinement flags to be used for the
1578two neutron TOF patterns as well. Do <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;mso-bidi-theme-font:minor-latin'>Edit Phase/Copy
1581Data</span></b>; a popup box will allow you to select the data sets to be
1582copied to. <b style='mso-bidi-font-weight:normal'><span style='font-family:
1583"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1584minor-latin'>Set All</span></b> of them and press <b style='mso-bidi-font-weight:
1585normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1586minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>; this will copy the
1587values and refinement flags to the other two histograms.</p>
1588
1589<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
1590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span>
1591phase from the data tree; the <b style='mso-bidi-font-weight:normal'><span
1592style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1593mso-hansi-theme-font:minor-latin'>Data</span></b> page will be repainted.
1594Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1595"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1596minor-latin'>PWDR 11BM…</span></b> data set and only check the <b
1597style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1598mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase
1599fraction</span></b> box. The default values are ok in this case. Then do <b
1600style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1601mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1602minor-latin'>Edit Phase/Copy Flags</span></b>. This only copies the refinement
1603flags and model choices, and is useful if you don’t want to copy the values.</p>
1604
1605<p class=MsoNormal>Now the set of parameters include some background
1606coefficients and 9 scale factors for two phases in three histograms (powder
1607patterns) which is 3 too many for refinement (a singular matrix would result).
1608We need to provide 3 constraints to reduce this. Select the <b
1609style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1610mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
1611item from the GSAS-II data tree; an empty tabbed window is displayed.</p>
1612
1613<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1614 id="Picture_x0020_44" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1615 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1616 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.png"
1617  o:title=""/>
1618</v:shape><![endif]--><![if !vml]><img width=624 height=261
1619src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
1620v:shapes="Picture_x0020_44"><![endif]></span></p>
1621
1622<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1623style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1624mso-hansi-theme-font:minor-latin'>Histogram/Phase constraint</span></b> tab;
1625the window is still empty. What we want to do is constrain the sum of the NAC
1626and CaF2 phase fractions to be one for each histogram. GSAS-II will apply these
1627constraints to the values during the refinement; unlike in older programs
1628(GSAS, TOPAS &amp; FULLPROF) we do not need to preset the values. To begin do <b
1629style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1630mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Constr<span
1631class=GramE>./</span>Add constraint</span></b> <b style='mso-bidi-font-weight:
1632normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1633minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>equation</span></b>
1634from the Constraints menu; a popup window will appear</p>
1635
1636<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1637 id="Picture_x0020_45" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1638 height:299.25pt;visibility:visible;mso-wrap-style:square'>
1639 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image088.png"
1640  o:title=""/>
1641</v:shape><![endif]--><![if !vml]><img width=624 height=399
1642src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image089.gif"
1643v:shapes="Picture_x0020_45"><![endif]></span></p>
1644
1645<p class=MsoNormal>All the possible phase/histogram variables are listed. The
1646prefix to each name indicates the phase (p) and histogram (h) for that
1647parameter as p:h:name. The phase and histogram numbering begin with zero. The
1648text following the name identifies the particular phase and histogram for each
1649parameter along with a short description. Here we want the phase fraction for
1650NAC in the 11BM data set (<b style='mso-bidi-font-weight:normal'><span
1651style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1652mso-hansi-theme-font:minor-latin'>0:0<span class=GramE>:Scale</span></span></b>);
1653select it and press <b style='mso-bidi-font-weight:normal'><span
1654style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1655mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window will appear
1656with all the parameters that could be constrained to the 1<sup>st</sup> one
1657chosen, here only Scale parameters</p>
1658
1659<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1660 id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:441.75pt;
1661 height:254.25pt;visibility:visible;mso-wrap-style:square'>
1662 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image090.png"
1663  o:title=""/>
1664</v:shape><![endif]--><![if !vml]><img width=589 height=339
1665src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image091.gif"
1666v:shapes="Picture_x0020_46"><![endif]></span><span
1667style='mso-spacerun:yes'> </span></p>
1668
1669<p class=MsoNormal>Here you can select one or more parameters to form the
1670constraint. In this case we only want 0:0<span class=GramE>:Scale</span> and
16711:0:Scale so that the two phase fractions are constrained just for the 11BM
1672data. Select (check box) for <b style='mso-bidi-font-weight:normal'><span
1673style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1674mso-hansi-theme-font:minor-latin'>1:0<span class=GramE>:Scale</span></span></b>
1675and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1676mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1677The constraint will be shown on the Constraints window</p>
1678
1679<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1680 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
1681 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1682 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image092.png"
1683  o:title=""/>
1684</v:shape><![endif]--><![if !vml]><img width=624 height=261
1685src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image093.gif"
1686v:shapes="Picture_x0020_47"><![endif]></span></p>
1687
1688<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
1689You can edit the constraint changing multipliers and sum if need be, but that
1690is not needed here. Now repeat the process for each of the neutron TOF
1691histograms; constrain <b style='mso-bidi-font-weight:normal'><span
1692style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1693mso-hansi-theme-font:minor-latin'>0:1<span class=GramE>:Scale</span></span></b>
1694and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1695mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:1:Scale</span></b>
1696for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1697mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22048</span></b>
1698data and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1699mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:2:Scale</span></b>
1700and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1701mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:2:Scale</span></b>
1702for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1703mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049</span></b>
1704data. When done your Constraint page should look like.</p>
1705
1706<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1707 id="Picture_x0020_48" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
1708 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1709 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image094.png"
1710  o:title=""/>
1711</v:shape><![endif]--><![if !vml]><img width=624 height=261
1712src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image095.gif"
1713v:shapes="Picture_x0020_48"><![endif]></span></p>
1714
1715<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
1716style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1717mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the result is
1718much improved, I got <span class=SpellE>R<sub>w</sub></span> ~ 19%.</p>
1719
1720<h2>Step 4. Continued Rietveld refinement – nonstructural parameters </h2>
1721
1722<p class=MsoNormal>In looking over the patterns, the most apparent causes for
1723the difference between the observed data and the calculated patterns depends on
1724the type of data. For example, the 11BM result seems to suffer from broadening
1725issues, namely the observed peak is narrower than the calculated one. That goes
1726back to the fact that NAC is more crystalline than the materials used to
1727calibrate that diffractometer (a mixture of SRM 640c and SRM 676a – Si &amp; Al<sub>2</sub>O<sub>3</sub>,
1728respectively). So it probably would be useful to refine U, V &amp; W in the
1729Instrument Parameters for PWDR 11BM_NAC.fxye; find this in the GSAS-II data
1730tree and check the <b style='mso-bidi-font-weight:normal'><span
1731style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1732mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
1733normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1734minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b> &amp; <b
1735style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1736mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W Refine?</span></b>
1737boxes.</p>
1738
1739<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1740 id="Picture_x0020_49" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:384pt;
1741 height:299.25pt;visibility:visible;mso-wrap-style:square'>
1742 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image096.png"
1743  o:title=""/>
1744</v:shape><![endif]--><![if !vml]><img width=512 height=399
1745src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image097.gif"
1746v:shapes="Picture_x0020_49"><![endif]></span><span
1747style='mso-spacerun:yes'> </span></p>
1748
1749<p class=MsoNormal>A common problem with Debye-<span class=SpellE>Scherrer</span>
1750data collections is that the sample position is displaced slightly from the
17512&#920; axis. Select the <b style='mso-bidi-font-weight:normal'><span
1752style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1753mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> item for the
175411BM data set.</p>
1755
1756<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1757 id="Picture_x0020_50" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:429.75pt;
1758 height:6in;visibility:visible;mso-wrap-style:square'>
1759 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image098.png"
1760  o:title=""/>
1761</v:shape><![endif]--><![if !vml]><img width=573 height=576
1762src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image099.gif"
1763v:shapes="Picture_x0020_50"><![endif]></span><span
1764style='mso-spacerun:yes'> </span></p>
1765
1766<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1768mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> for 11BM is 1
1769meter; put <b style='mso-bidi-font-weight:normal'><span style='font-family:
1770"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1771minor-latin'>1000.0</span></b> for that value. The <b style='mso-bidi-font-weight:
1772normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1773minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1774parameter can be refined for a short angular scan (we only went to ~32°
17752&#920;. To do Sample Y displacement requires a scan covering &gt;90° 2&#920;.
1776Check only the <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'>Sample X <span class=SpellE>displ</span>.</span></b> box; the <b
1779style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1780mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
1781scale factor</span></b> box was set by default.</p>
1782
1783<p class=MsoNormal>We happened to start with a very good estimate for the NAC
1784and CaF<sub>2</sub> lattice parameters, but we should refine them both anyway.
1785Select each phase in turn from the GSAS-II data tree and set 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'>Refine unit
1788ce</span></b>ll box for each in the General page (shown by default).</p>
1789
1790<p class=MsoNormal>Looking at the two neutron TOF patterns seems to show mostly
1791peak displacement problems in the &#955;=1.066Å one (higher resolution &amp;
1792sharper peaks). We have already selected to refine lattice parameters and the
1793diffractometer constants (<span class=SpellE>difC</span>, etc.) were set from
1794fitting standards (see the Calibration of a TOF powder diffractometer to see
1795how this is done) so all that remains is a thermal expansion effect arising
1796from small difference in data collection temperature between 11BM and POWGEN.
1797The parameters for this are found on the Data tab for each phase. Select <b
1798style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1799mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b>
1800from the GSAS-II data tree and select the <b style='mso-bidi-font-weight:normal'><span
1801style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1802mso-hansi-theme-font:minor-latin'>Data</span></b> tab. Select the <b
1803style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1804mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1805PG3_22048.gsa Bank 1</span></b> data. Select the <b style='mso-bidi-font-weight:
1806normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1807minor-latin;mso-hansi-theme-font:minor-latin'>D11</span></b> box; your window
1808should look like</p>
1809
1810<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1811 id="Picture_x0020_51" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
1812 height:411.75pt;visibility:visible;mso-wrap-style:square'>
1813 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image100.png"
1814  o:title=""/>
1815</v:shape><![endif]--><![if !vml]><img width=624 height=549
1816src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image101.gif"
1817v:shapes="Picture_x0020_51"><![endif]></span></p>
1818
1819<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
1820
1821<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1822 id="Picture_x0020_52" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
1823 height:411.75pt;visibility:visible;mso-wrap-style:square'>
1824 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image102.png"
1825  o:title=""/>
1826</v:shape><![endif]--><![if !vml]><img width=624 height=549
1827src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image103.gif"
1828v:shapes="Picture_x0020_52"><![endif]></span></p>
1829
1830<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
1831style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1832mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
1833from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables
1834will proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
1835was 8.16% when done. The console shows some useful details on the progress of
1836each refinement cycle.</p>
1837
1838<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1839 id="Picture_x0020_24" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468.75pt;
1840 height:99pt;visibility:visible;mso-wrap-style:square'>
1841 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
1842  o:title=""/>
1843</v:shape><![endif]--><![if !vml]><img width=625 height=132
1844src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image104.gif"
1845v:shapes="Picture_x0020_24"><![endif]></span></p>
1846
1847<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has
1848essentially leveled out and the Delta is close to zero for the last cycle.
1849Delta is &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span
1850class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the
1851damping used in the least squares. Here some damping was needed (minimum
1852&#955;=10<sup>-5</sup>). Look at the Covariance matrix (item in tree).</p>
1853
1854<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1855 id="Picture_x0020_53" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
1856 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1857 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image105.png"
1858  o:title=""/>
1859</v:shape><![endif]--><![if !vml]><img width=624 height=535
1860src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image106.gif"
1861v:shapes="Picture_x0020_53"><![endif]></span></p>
1862
1863<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
1864class=SpellE>esds</span> on the diagonal and <span class=SpellE>covariances</span>
1865elsewhere. There are high covariance terms between the U, V &amp; W profile
1866coefficients for the 11BM data and some amongst the various background
1867parameters; this probably necessitated the <span class=SpellE>Levenberg</span>-Marquardt
1868damping. </p>
1869
1870<h2>Step 5. Structure refinement</h2>
1871
1872<p class=MsoNormal>Now that all the nonstructural parameters seem to be dealt
1873with, we can include the crystal structure parameters in the refinement. Select
1874the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1875mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC </span></b>entry
1876from the GSAS-II data tree and choose the <b style='mso-bidi-font-weight:normal'><span
1877style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1878mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab; the Atoms table will be
1879shown.</p>
1880
1881<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1882 id="Picture_x0020_54" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
1883 height:163.5pt;visibility:visible;mso-wrap-style:square'>
1884 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image107.png"
1885  o:title=""/>
1886</v:shape><![endif]--><![if !vml]><img width=624 height=218
1887src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image108.gif"
1888v:shapes="Picture_x0020_54"><![endif]></span></p>
1889
1890<p class=MsoNormal>To refine parameters double click the <b style='mso-bidi-font-weight:
1891normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1892minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column heading;
1893a Refinement controls popup will show.</p>
1894
1895<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1896 id="Picture_x0020_55" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:171.75pt;
1897 height:150pt;visibility:visible;mso-wrap-style:square'>
1898 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image109.png"
1899  o:title=""/>
1900</v:shape><![endif]--><![if !vml]><img width=229 height=200
1901src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image110.gif"
1902v:shapes="Picture_x0020_55"><![endif]></span></p>
1903
1904<p class=MsoNormal>Select both <b style='mso-bidi-font-weight:normal'><span
1905style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1906mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> and <b
1907style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1908mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U-thermal
1909parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
1910style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1911mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
1912style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
1913positions, GSAS-II will determine the refinement rules for these. The Atoms
1914window will show the selected flags.</p>
1915
1916<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1917 id="Picture_x0020_56" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
1918 height:163.5pt;visibility:visible;mso-wrap-style:square'>
1919 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image111.png"
1920  o:title=""/>
1921</v:shape><![endif]--><![if !vml]><img width=624 height=218
1922src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image112.gif"
1923v:shapes="Picture_x0020_56"><![endif]></span></p>
1924
1925<p class=MsoNormal>Do this for <b style='mso-bidi-font-weight:normal'><span
1926style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1927mso-hansi-theme-font:minor-latin'>Phases/CaF2</span></b> although you need not
1928bother setting <b style='mso-bidi-font-weight:normal'><span style='font-family:
1929"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1930minor-latin'>X-coordinates</span></b> as they are fixed in <span class=GramE>this</span>
1931structure.</p>
1932
1933<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1934style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1935mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure
1936convergence; my <span class=SpellE>R<sub>w</sub></span>=7.822%.</p>
1937
1938<h2>Step 6. Further work</h2>
1939
1940<p class=MsoNormal>You can now add parameters that haven’t been looked at
1941earlier. These include size &amp; <span class=SpellE>mustrain</span> for each
1942phase in each data set. These should be made equivalent as appropriate;
1943otherwise they may take on odd values in some cases. After including them, my
1944residual was <span class=SpellE>R<sub>w</sub></span>=6.834% for 75 parameters
1945and 40243 profile observations.</p>
1946
1947</div>
1948
1949</body>
1950
1951</html>
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