source: Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm @ 4271

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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<P><B>A video version of this tutorial is available at
1179<A href="https://anl.box.com/v/TOFcombinedXNRietveldrefinemen" target="_blank">
1180https://anl.box.com/v/TOFcombinedXNRietveldrefinemen</A></B></P>
1181
1182
1183 
1184<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
1185
1186<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
1187structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
1188from powder diffraction data collected at both APS and at the SNS both at room
1189temperature. The data consists of one x-ray powder pattern collected on 11BM at
1190&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
1191(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
1192of the starting materials (CaF<sub>2</sub>). NAC gives a very sharp diffraction
1193pattern (sharper than SRM 660b) and thus can be used as a secondary standard
1194(cubic I2<sub>1</sub>3, a~10.25Å). If you have not done so already, start
1195GSAS-II.</p>
1196
1197<h2>Step 1. Import the phases</h2>
1198
1199<p class=MsoNormal>There are many ways to enter phase information into GSAS-II.
1200Here we will simply extract it from an old GSAS .EXP file. To begin do <b
1201style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1202mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Phase/from
1203GSAS .EXP file</span></b> from the main GSAS-II data tree menu; a file dialog
1204box will appear. Find the file <b style='mso-bidi-font-weight:normal'><span
1205style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1206mso-hansi-theme-font:minor-latin'>TOF-CW Joint Refinement/data/NAC-2015A.EXP</span></b>,
1207select it and press <b style='mso-bidi-font-weight:normal'><span
1208style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
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1211mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
1212file you want<span class=GramE>?<span style='font-family:"Times New Roman",serif;
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1214the right stuff so press <b style='mso-bidi-font-weight:normal'><span
1215style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1216mso-hansi-theme-font:minor-latin'>Yes</span></b>. Select <b style='mso-bidi-font-weight:
1217normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1218minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> from the <b
1219style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1220mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1221data</span></b> popup and use the name <b style='mso-bidi-font-weight:normal'><span
1222style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1223mso-hansi-theme-font:minor-latin'>NAC</span></b> offered in the <b
1224style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1225mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit phase
1226name</span></b> popup. After pressing <b style='mso-bidi-font-weight:normal'><span
1227style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1228mso-hansi-theme-font:minor-latin'>OK</span></b>, the General page will appear
1229on the Phase Data for NAC window</p>
1230
1231<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1232 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1233 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1234 <v:stroke joinstyle="miter"/>
1235 <v:formulas>
1236  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1237  <v:f eqn="sum @0 1 0"/>
1238  <v:f eqn="sum 0 0 @1"/>
1239  <v:f eqn="prod @2 1 2"/>
1240  <v:f eqn="prod @3 21600 pixelWidth"/>
1241  <v:f eqn="prod @3 21600 pixelHeight"/>
1242  <v:f eqn="sum @0 0 1"/>
1243  <v:f eqn="prod @6 1 2"/>
1244  <v:f eqn="prod @7 21600 pixelWidth"/>
1245  <v:f eqn="sum @8 21600 0"/>
1246  <v:f eqn="prod @7 21600 pixelHeight"/>
1247  <v:f eqn="sum @10 21600 0"/>
1248 </v:formulas>
1249 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1250 <o:lock v:ext="edit" aspectratio="t"/>
1251</v:shapetype><v:shape id="Picture_x0020_31" o:spid="_x0000_i1052" type="#_x0000_t75"
1252 style='width:468pt;height:286.5pt;visibility:visible;mso-wrap-style:square'>
1253 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image002.png"
1254  o:title=""/>
1255</v:shape><![endif]--><![if !vml]><img width=624 height=382
1256src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image004.gif"
1257v:shapes="Picture_x0020_31"><![endif]></span></p>
1258
1259<p class=MsoNormal>Now repeat the process (start with <b style='mso-bidi-font-weight:
1260normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1261minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>…) except select
1262<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1263mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1264from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1265mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1266data</span></b> <span class=GramE>popup</span>. Use the offered <b
1267style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1268mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1269for the name and press <b style='mso-bidi-font-weight:normal'><span
1270style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1271mso-hansi-theme-font:minor-latin'>OK</span></b>; the General page for Phase
1272Data for CaF2 will be shown.</p>
1273
1274<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1275 id="Picture_x0020_32" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:468pt;
1276 height:286.5pt;visibility:visible;mso-wrap-style:square'>
1277 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.png"
1278  o:title=""/>
1279</v:shape><![endif]--><![if !vml]><img width=624 height=382
1280src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image008.gif"
1281v:shapes="Picture_x0020_32"><![endif]></span></p>
1282
1283<p class=MsoNormal>You can look at the various tabs to see what was extracted
1284from the .EXP file. For example, NAC should have anisotropic thermal
1285parameters.</p>
1286
1287<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1288 id="Picture_x0020_33" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:468pt;
1289 height:111.75pt;visibility:visible;mso-wrap-style:square'>
1290 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image010.png"
1291  o:title=""/>
1292</v:shape><![endif]--><![if !vml]><img width=624 height=149
1293src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image012.gif"
1294v:shapes="Picture_x0020_33"><![endif]></span></p>
1295
1296<h2>Step 2. Import the data and set limits</h2>
1297
1298<p class=MsoNormal>There are three different data sets to be imported for this
1299exercise. As they have different instrument parameter sets (more about this in
1300a bit), they have to be imported one at a time. Multiple data files using the
1301same instrument parameter file may be loaded together into GSAS-II. We will
1302begin with the x-ray data; do <b style='mso-bidi-font-weight:normal'><span
1303style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1304mso-hansi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data file
1305</span></b>from the main GSAS-II data tree menu. Again a file dialog box will
1306appear; select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1307"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1308minor-latin'>TOF-CW Joint Refinement/data/11BM_NAC.fxye</span></b> and press <b
1309style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1311Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1312mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1313on the <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'>Is this the
1315file you want?</span></b> popup window. A new file dialog box will appear
1316wanting the name of the corresponding instrument parameter file; select <b
1317style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>11bm_gsas.prm</span></b>
1319and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1320mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1321After a pause, the powder pattern will be shown on the plot and a popup window <b
1322style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1323mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1324phase(s)</span></b> will appear. Select both <b style='mso-bidi-font-weight:
1325normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1326minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> and <b
1327style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1328mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1329to connect them both to this data and press <b style='mso-bidi-font-weight:
1330normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1331minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1332style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1333mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1334from the GSAS-II data tree under the PWDR 11BM entry; a small data window will
1335appear</p>
1336
1337<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1338 id="Picture_x0020_34" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:391.5pt;
1339 height:152.25pt;visibility:visible;mso-wrap-style:square'>
1340 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image014.png"
1341  o:title=""/>
1342</v:shape><![endif]--><![if !vml]><img width=522 height=203
1343src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image016.gif"
1344v:shapes="Picture_x0020_34"><![endif]></span></p>
1345
1346<p class=MsoNormal>Change the <span class=SpellE><b style='mso-bidi-font-weight:
1347normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1348minor-latin;mso-hansi-theme-font:minor-latin'>Tmin</span></b></span><b
1349style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1350mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> changed</span></b>
1351to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1352mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b>
1353and pick a clear spot in the pattern (zoom in beforehand) somewhere around
13542&#920;=32°. Use the right mouse button with the cursor on a data point to do
1355this. A vertical red dashed line will appear where the upper limit is set. All
1356zoom buttons must be off to do this pick.</p>
1357
1358<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1359 id="Picture_x0020_35" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:468pt;
1360 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1361 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image018.png"
1362  o:title=""/>
1363</v:shape><![endif]--><![if !vml]><img width=624 height=535
1364src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image020.gif"
1365v:shapes="Picture_x0020_35"><![endif]></span></p>
1366
1367<p class=MsoNormal>My pick is shown and the Limits window is something like</p>
1368
1369<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1370 id="Picture_x0020_36" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:391.5pt;
1371 height:152.25pt;visibility:visible;mso-wrap-style:square'>
1372 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image022.png"
1373  o:title=""/>
1374</v:shape><![endif]--><![if !vml]><img width=522 height=203
1375src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image024.gif"
1376v:shapes="Picture_x0020_36"><![endif]></span></p>
1377
1378<p class=MsoNormal>Now we’ll import the 1<sup>st</sup> TOF powder pattern; do
1379the same <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1380mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>
1381command as above and <b style='mso-bidi-font-weight:normal'><span
1382style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1383mso-hansi-theme-font:minor-latin'>pick PG_22048.gsa</span></b>. The <b
1384style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1385mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this<span
1386class=GramE>..</span> </span></b>window will show</p>
1387
1388<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1389 id="Picture_x0020_37" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:304.5pt;
1390 height:170.25pt;visibility:visible;mso-wrap-style:square'>
1391 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image026.png"
1392  o:title=""/>
1393</v:shape><![endif]--><![if !vml]><img width=406 height=227
1394src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
1395v:shapes="Picture_x0020_37"><![endif]></span></p>
1396
1397<p class=MsoNormal>Note that this is the 1.066A time frame. Press <b
1398style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1399mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>;
1400the instrument parameter file dialog box will appear but nothing seems suitable.</p>
1401
1402<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1403 id="Picture_x0020_38" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
1404 height:165.75pt;visibility:visible;mso-wrap-style:square'>
1405 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.png"
1406  o:title=""/>
1407</v:shape><![endif]--><![if !vml]><img width=624 height=221
1408src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
1409v:shapes="Picture_x0020_38"><![endif]></span></p>
1410
1411<p class=MsoNormal>Select from the <b style='mso-bidi-font-weight:normal'><span
1412style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1413mso-hansi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file</span></b>
1414pull down the next entry, <b style='mso-bidi-font-weight:normal'><span
1415style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1416mso-hansi-theme-font:minor-latin'>GSAS-II <span class=SpellE>iparm</span> file
1417(*.<span class=SpellE>instparm</span>)</span></b>; the file dialog box will
1418show two new &amp; different <span class=SpellE>instparm</span> files. </p>
1419
1420<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1421 id="Picture_x0020_39" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:468pt;
1422 height:165.75pt;visibility:visible;mso-wrap-style:square'>
1423 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.png"
1424  o:title=""/>
1425</v:shape><![endif]--><![if !vml]><img width=624 height=221
1426src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
1427v:shapes="Picture_x0020_39"><![endif]></span></p>
1428
1429<p class=MsoNormal>Select the <span style='font-family:"Calibri",sans-serif;
1430mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1066</span>
1431one (for the 1.066A frame) and press <b style='mso-bidi-font-weight:normal'><span
1432style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1433mso-hansi-theme-font:minor-latin'>Open</span></b>. Again you will see the <b
1434style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1435mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1436phase(s)</span></b> popup; select both phases and press <b style='mso-bidi-font-weight:
1437normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1438minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1439style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1440mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>;
1441a small Data window will appear</p>
1442
1443<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1444 id="Picture_x0020_10" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:225pt;
1445 height:195pt;visibility:visible;mso-wrap-style:square'>
1446 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image019.png"
1447  o:title=""/>
1448</v:shape><![endif]--><![if !vml]><img width=300 height=260
1449src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
1450v:shapes="Picture_x0020_10"><![endif]></span></p>
1451
1452<p class=MsoNormal>And the plot will show two vertical dashed lines (you may
1453have to press the ‘Home’ button to make it show full scale). The upper one is
1454ok where it is but the lower one must be moved to a more reasonable place. Zoom
1455in on the low TOF end of the data. Find a place where there are still peaks and
1456put the lower limit into a convenient gap. I chose a point where d~0.52A.</p>
1457
1458<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1459 id="Picture_x0020_40" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1460 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1461 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.png"
1462  o:title=""/>
1463</v:shape><![endif]--><![if !vml]><img width=624 height=535
1464src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
1465v:shapes="Picture_x0020_40"><![endif]></span></p>
1466
1467<p class=MsoNormal>Finally, we’ll now load the third data set. Do<b
1468style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1469mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>
1470Import/Powder data…</span></b> as before and select <b style='mso-bidi-font-weight:
1471normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1472minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049.gsa</span></b>. Press <b
1473style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1474mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>
1475and note that this data is from the 2.665A frame. Again you’ll have to select <b
1476style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1477mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>GSAS-II <span
1478class=SpellE>iparm</span> file (*.<span class=SpellE>instparm</span>) </span></b>from
1479the pulldown; pick the <b style='mso-bidi-font-weight:normal'><span
1480style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1481mso-hansi-theme-font:minor-latin'>POWGEN_2665.instprm</span></b> file and press
1482<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1483mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1484Again you will see the <b style='mso-bidi-font-weight:normal'><span
1485style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1486mso-hansi-theme-font:minor-latin'>Add to phase(s)</span></b> popup; select both
1487phases and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1488"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1489minor-latin'>OK</span></b>. As this is the longer d-spacing portion of the
1490pattern, peaks are clearly visible over the entire range of TOF so we need not
1491change the limits. This finishes the import portion of the exercise and is a
1492good time to save the project; do <b style='mso-bidi-font-weight:normal'><span
1493style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1494mso-hansi-theme-font:minor-latin'>File/save as…</span></b> from the main
1495GSAS-II data tree menu. I named it <b style='mso-bidi-font-weight:normal'><span
1496style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1497mso-hansi-theme-font:minor-latin'>NX on NAC</span></b>.</p>
1498
1499<h2>Step 3. Initial Rietveld refinement</h2>
1500
1501<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
1502background and the histogram scale factors are automatically set for
1503refinement. Select <b style='mso-bidi-font-weight:normal'><span
1504style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1505mso-hansi-theme-font:minor-latin'>Controls</span></b> from the GSAS-II data
1506tree</p>
1507
1508<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1509 id="Picture_x0020_41" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:468pt;
1510 height:177.75pt;visibility:visible;mso-wrap-style:square'>
1511 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.png"
1512  o:title=""/>
1513</v:shape><![endif]--><![if !vml]><img width=624 height=237
1514src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
1515v:shapes="Picture_x0020_41"><![endif]></span></p>
1516
1517<p class=MsoNormal>These defaults are ok so do <b style='mso-bidi-font-weight:
1518normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1519minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. A
1520progress bar will appear that tracks the residuals for each data set; finally a
1521result popup will show the overall <span class=SpellE>Rw</span> (I got 51%).
1522Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1523mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>
1524to load the results. The fit to the x-ray data is quite poor; a zoom in that
1525shows a NAC and a CaF<sub>2</sub> peak shows the major problem namely the
1526relative amounts of each are wrong. The NAC peaks also appear to be sharper
1527than what is calculated.</p>
1528
1529<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1530 id="Picture_x0020_42" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468pt;
1531 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1532 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.png"
1533  o:title=""/>
1534</v:shape><![endif]--><![if !vml]><img width=624 height=535
1535src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
1536v:shapes="Picture_x0020_42"><![endif]></span></p>
1537
1538<p class=MsoNormal>The neutron patterns have a similar problem and the 1<sup>st</sup>
1539one could use more background terms. Go to the <b style='mso-bidi-font-weight:
1540normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1541minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b> item under <b
1542style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1543mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1544PG3_22048.gsa Bank 1</span></b> and change the <b style='mso-bidi-font-weight:
1545normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1546minor-latin;mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1547to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1548mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1549Do the same for the other neutron pattern. Next go to the <b style='mso-bidi-font-weight:
1550normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1551minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC</span></b> in the
1552GSASII data tree and select the <b style='mso-bidi-font-weight:normal'><span
1553style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1554mso-hansi-theme-font:minor-latin'>Data</span></b> tab in the Phase Data window.</p>
1555
1556<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1557 id="Picture_x0020_43" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
1558 height:285pt;visibility:visible;mso-wrap-style:square'>
1559 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.png"
1560  o:title=""/>
1561</v:shape><![endif]--><![if !vml]><img width=624 height=380
1562src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
1563v:shapes="Picture_x0020_43"><![endif]></span></p>
1564
1565<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1566
1567<p class=MsoNormal>This contains a number of nonstructural parameters of
1568interest for the NAC phase as seen in the 11BM powder pattern. These include
1569Phase fraction, size and strain parameters as well as preferred orientation and
1570macroscopic strain parameters perhaps associated with thermal expansion. There
1571are similar sets of these parameters for NAC in the two neutron TOF patters and
1572for CaF<sub>2</sub> in all three patterns. The default values are normally
1573reasonable starting points for a refinement; however the extreme sharpness of
1574the 11BM NAC peaks suggest that the <span class=SpellE><b style='mso-bidi-font-weight:
1575normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1576minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> value
1577is too high; change it to <b style='mso-bidi-font-weight:normal'><span
1578style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1579mso-hansi-theme-font:minor-latin'>100.0</span></b>; we will probably not refine
1580it. Then select the <b style='mso-bidi-font-weight:normal'><span
1581style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1582mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it
1583will be refined. We want these values and refinement flags to be used for the
1584two neutron TOF patterns as well. Do <b style='mso-bidi-font-weight:normal'><span
1585style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1586mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Copy
1587Data</span></b>; a popup box will allow you to select the data sets to be
1588copied to. <b style='mso-bidi-font-weight:normal'><span style='font-family:
1589"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1590minor-latin'>Set All</span></b> of them and press <b style='mso-bidi-font-weight:
1591normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1592minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>; this will copy the
1593values and refinement flags to the other two histograms.</p>
1594
1595<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
1596mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span>
1597phase from the data tree; the <b style='mso-bidi-font-weight:normal'><span
1598style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1599mso-hansi-theme-font:minor-latin'>Data</span></b> page will be repainted.
1600Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1601"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1602minor-latin'>PWDR 11BM…</span></b> data set and only check the <b
1603style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1604mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase
1605fraction</span></b> box. The default values are ok in this case. Then do <b
1606style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1607mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1608minor-latin'>Edit Phase/Copy Flags</span></b>. This only copies the refinement
1609flags and model choices, and is useful if you don’t want to copy the values.</p>
1610
1611<p class=MsoNormal>Now the set of parameters include some background
1612coefficients and 9 scale factors for two phases in three histograms (powder
1613patterns) which is 3 too many for refinement (a singular matrix would result).
1614We need to provide 3 constraints to reduce this. Select the <b
1615style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1616mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
1617item from the GSAS-II data tree; an empty tabbed window is displayed.</p>
1618
1619<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1620 id="Picture_x0020_44" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1621 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1622 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.png"
1623  o:title=""/>
1624</v:shape><![endif]--><![if !vml]><img width=624 height=261
1625src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
1626v:shapes="Picture_x0020_44"><![endif]></span></p>
1627
1628<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1629style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1630mso-hansi-theme-font:minor-latin'>Histogram/Phase constraint</span></b> tab;
1631the window is still empty. What we want to do is constrain the sum of the NAC
1632and CaF2 phase fractions to be one for each histogram. GSAS-II will apply these
1633constraints to the values during the refinement; unlike in older programs
1634(GSAS, TOPAS &amp; FULLPROF) we do not need to preset the values. To begin do <b
1635style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Constr<span
1637class=GramE>./</span>Add constraint</span></b> <b style='mso-bidi-font-weight:
1638normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1639minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>equation</span></b>
1640from the Constraints menu; a popup window will appear</p>
1641
1642<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1643 id="Picture_x0020_45" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1644 height:299.25pt;visibility:visible;mso-wrap-style:square'>
1645 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image088.png"
1646  o:title=""/>
1647</v:shape><![endif]--><![if !vml]><img width=624 height=399
1648src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image089.gif"
1649v:shapes="Picture_x0020_45"><![endif]></span></p>
1650
1651<p class=MsoNormal>All the possible phase/histogram variables are listed. The
1652prefix to each name indicates the phase (p) and histogram (h) for that
1653parameter as p:h:name. The phase and histogram numbering begin with zero. The
1654text following the name identifies the particular phase and histogram for each
1655parameter along with a short description. Here we want the phase fraction for
1656NAC in the 11BM data set (<b style='mso-bidi-font-weight:normal'><span
1657style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1658mso-hansi-theme-font:minor-latin'>0:0<span class=GramE>:Scale</span></span></b>);
1659select it and press <b style='mso-bidi-font-weight:normal'><span
1660style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1661mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window will appear
1662with all the parameters that could be constrained to the 1<sup>st</sup> one
1663chosen, here only Scale parameters</p>
1664
1665<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1666 id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:441.75pt;
1667 height:254.25pt;visibility:visible;mso-wrap-style:square'>
1668 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image090.png"
1669  o:title=""/>
1670</v:shape><![endif]--><![if !vml]><img width=589 height=339
1671src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image091.gif"
1672v:shapes="Picture_x0020_46"><![endif]></span><span
1673style='mso-spacerun:yes'> </span></p>
1674
1675<p class=MsoNormal>Here you can select one or more parameters to form the
1676constraint. In this case we only want 0:0<span class=GramE>:Scale</span> and
16771:0:Scale so that the two phase fractions are constrained just for the 11BM
1678data. Select (check box) for <b style='mso-bidi-font-weight:normal'><span
1679style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1680mso-hansi-theme-font:minor-latin'>1:0<span class=GramE>:Scale</span></span></b>
1681and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1683The constraint will be shown on the Constraints window</p>
1684
1685<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1686 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
1687 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1688 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image092.png"
1689  o:title=""/>
1690</v:shape><![endif]--><![if !vml]><img width=624 height=261
1691src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image093.gif"
1692v:shapes="Picture_x0020_47"><![endif]></span></p>
1693
1694<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
1695You can edit the constraint changing multipliers and sum if need be, but that
1696is not needed here. Now repeat the process for each of the neutron TOF
1697histograms; constrain <b style='mso-bidi-font-weight:normal'><span
1698style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1699mso-hansi-theme-font:minor-latin'>0:1<span class=GramE>:Scale</span></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'>1:1: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_22048</span></b>
1704data and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1705mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:2:Scale</span></b>
1706and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1707mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:2:Scale</span></b>
1708for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1709mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049</span></b>
1710data. When done your Constraint page should look like.</p>
1711
1712<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1713 id="Picture_x0020_48" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
1714 height:195.75pt;visibility:visible;mso-wrap-style:square'>
1715 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image094.png"
1716  o:title=""/>
1717</v:shape><![endif]--><![if !vml]><img width=624 height=261
1718src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image095.gif"
1719v:shapes="Picture_x0020_48"><![endif]></span></p>
1720
1721<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
1722style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1723mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the result is
1724much improved, I got <span class=SpellE>R<sub>w</sub></span> ~ 19%.</p>
1725
1726<h2>Step 4. Continued Rietveld refinement – nonstructural parameters </h2>
1727
1728<p class=MsoNormal>In looking over the patterns, the most apparent causes for
1729the difference between the observed data and the calculated patterns depends on
1730the type of data. For example, the 11BM result seems to suffer from broadening
1731issues, namely the observed peak is narrower than the calculated one. That goes
1732back to the fact that NAC is more crystalline than the materials used to
1733calibrate that diffractometer (a mixture of SRM 640c and SRM 676a – Si &amp; Al<sub>2</sub>O<sub>3</sub>,
1734respectively). So it probably would be useful to refine U, V &amp; W in the
1735Instrument Parameters for PWDR 11BM_NAC.fxye; find this in the GSAS-II data
1736tree and check the <b style='mso-bidi-font-weight:normal'><span
1737style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1738mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
1739normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1740minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b> &amp; <b
1741style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1742mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W Refine?</span></b>
1743boxes.</p>
1744
1745<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1746 id="Picture_x0020_49" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:384pt;
1747 height:299.25pt;visibility:visible;mso-wrap-style:square'>
1748 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image096.png"
1749  o:title=""/>
1750</v:shape><![endif]--><![if !vml]><img width=512 height=399
1751src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image097.gif"
1752v:shapes="Picture_x0020_49"><![endif]></span><span
1753style='mso-spacerun:yes'> </span></p>
1754
1755<p class=MsoNormal>A common problem with Debye-<span class=SpellE>Scherrer</span>
1756data collections is that the sample position is displaced slightly from the
17572&#920; axis. Select the <b style='mso-bidi-font-weight:normal'><span
1758style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1759mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> item for the
176011BM data set.</p>
1761
1762<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1763 id="Picture_x0020_50" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:429.75pt;
1764 height:6in;visibility:visible;mso-wrap-style:square'>
1765 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image098.png"
1766  o:title=""/>
1767</v:shape><![endif]--><![if !vml]><img width=573 height=576
1768src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image099.gif"
1769v:shapes="Picture_x0020_50"><![endif]></span><span
1770style='mso-spacerun:yes'> </span></p>
1771
1772<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1773style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1774mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> for 11BM is 1
1775meter; put <b style='mso-bidi-font-weight:normal'><span style='font-family:
1776"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1777minor-latin'>1000.0</span></b> for that value. The <b style='mso-bidi-font-weight:
1778normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1779minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1780parameter can be refined for a short angular scan (we only went to ~32°
17812&#920;. To do Sample Y displacement requires a scan covering &gt;90° 2&#920;.
1782Check only the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1783"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1784minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b> box; the <b
1785style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1786mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
1787scale factor</span></b> box was set by default.</p>
1788
1789<p class=MsoNormal>We happened to start with a very good estimate for the NAC
1790and CaF<sub>2</sub> lattice parameters, but we should refine them both anyway.
1791Select each phase in turn from the GSAS-II data tree and set the <b
1792style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1793mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
1794ce</span></b>ll box for each in the General page (shown by default).</p>
1795
1796<p class=MsoNormal>Looking at the two neutron TOF patterns seems to show mostly
1797peak displacement problems in the &#955;=1.066Å one (higher resolution &amp;
1798sharper peaks). We have already selected to refine lattice parameters and the
1799diffractometer constants (<span class=SpellE>difC</span>, etc.) were set from
1800fitting standards (see the Calibration of a TOF powder diffractometer to see
1801how this is done) so all that remains is a thermal expansion effect arising
1802from small difference in data collection temperature between 11BM and POWGEN.
1803The parameters for this are found on the Data tab for each phase. Select <b
1804style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1805mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b>
1806from the GSAS-II data tree and select the <b style='mso-bidi-font-weight:normal'><span
1807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808mso-hansi-theme-font:minor-latin'>Data</span></b> tab. Select the <b
1809style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1810mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1811PG3_22048.gsa Bank 1</span></b> data. Select the <b style='mso-bidi-font-weight:
1812normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1813minor-latin;mso-hansi-theme-font:minor-latin'>D11</span></b> box; your window
1814should look like</p>
1815
1816<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1817 id="Picture_x0020_51" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
1818 height:411.75pt;visibility:visible;mso-wrap-style:square'>
1819 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image100.png"
1820  o:title=""/>
1821</v:shape><![endif]--><![if !vml]><img width=624 height=549
1822src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image101.gif"
1823v:shapes="Picture_x0020_51"><![endif]></span></p>
1824
1825<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
1826
1827<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1828 id="Picture_x0020_52" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
1829 height:411.75pt;visibility:visible;mso-wrap-style:square'>
1830 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image102.png"
1831  o:title=""/>
1832</v:shape><![endif]--><![if !vml]><img width=624 height=549
1833src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image103.gif"
1834v:shapes="Picture_x0020_52"><![endif]></span></p>
1835
1836<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
1837style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1838mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
1839from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables
1840will proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
1841was 8.16% when done. The console shows some useful details on the progress of
1842each refinement cycle.</p>
1843
1844<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1845 id="Picture_x0020_24" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468.75pt;
1846 height:99pt;visibility:visible;mso-wrap-style:square'>
1847 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
1848  o:title=""/>
1849</v:shape><![endif]--><![if !vml]><img width=625 height=132
1850src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image104.gif"
1851v:shapes="Picture_x0020_24"><![endif]></span></p>
1852
1853<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has
1854essentially leveled out and the Delta is close to zero for the last cycle.
1855Delta is &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span
1856class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the
1857damping used in the least squares. Here some damping was needed (minimum
1858&#955;=10<sup>-5</sup>). Look at the Covariance matrix (item in tree).</p>
1859
1860<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1861 id="Picture_x0020_53" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
1862 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1863 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image105.png"
1864  o:title=""/>
1865</v:shape><![endif]--><![if !vml]><img width=624 height=535
1866src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image106.gif"
1867v:shapes="Picture_x0020_53"><![endif]></span></p>
1868
1869<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
1870class=SpellE>esds</span> on the diagonal and <span class=SpellE>covariances</span>
1871elsewhere. There are high covariance terms between the U, V &amp; W profile
1872coefficients for the 11BM data and some amongst the various background
1873parameters; this probably necessitated the <span class=SpellE>Levenberg</span>-Marquardt
1874damping. </p>
1875
1876<h2>Step 5. Structure refinement</h2>
1877
1878<p class=MsoNormal>Now that all the nonstructural parameters seem to be dealt
1879with, we can include the crystal structure parameters in the refinement. Select
1880the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1881mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC </span></b>entry
1882from the GSAS-II data tree and choose the <b style='mso-bidi-font-weight:normal'><span
1883style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1884mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab; the Atoms table will be
1885shown.</p>
1886
1887<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1888 id="Picture_x0020_54" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
1889 height:163.5pt;visibility:visible;mso-wrap-style:square'>
1890 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image107.png"
1891  o:title=""/>
1892</v:shape><![endif]--><![if !vml]><img width=624 height=218
1893src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image108.gif"
1894v:shapes="Picture_x0020_54"><![endif]></span></p>
1895
1896<p class=MsoNormal>To refine parameters double click the <b style='mso-bidi-font-weight:
1897normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1898minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column heading;
1899a Refinement controls popup will show.</p>
1900
1901<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1902 id="Picture_x0020_55" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:171.75pt;
1903 height:150pt;visibility:visible;mso-wrap-style:square'>
1904 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image109.png"
1905  o:title=""/>
1906</v:shape><![endif]--><![if !vml]><img width=229 height=200
1907src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image110.gif"
1908v:shapes="Picture_x0020_55"><![endif]></span></p>
1909
1910<p class=MsoNormal>Select both <b style='mso-bidi-font-weight:normal'><span
1911style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1912mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> and <b
1913style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1914mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U-thermal
1915parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
1916style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1917mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
1918style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
1919positions, GSAS-II will determine the refinement rules for these. The Atoms
1920window will show the selected flags.</p>
1921
1922<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1923 id="Picture_x0020_56" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
1924 height:163.5pt;visibility:visible;mso-wrap-style:square'>
1925 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image111.png"
1926  o:title=""/>
1927</v:shape><![endif]--><![if !vml]><img width=624 height=218
1928src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image112.gif"
1929v:shapes="Picture_x0020_56"><![endif]></span></p>
1930
1931<p class=MsoNormal>Do this for <b style='mso-bidi-font-weight:normal'><span
1932style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1933mso-hansi-theme-font:minor-latin'>Phases/CaF2</span></b> although you need not
1934bother setting <b style='mso-bidi-font-weight:normal'><span style='font-family:
1935"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1936minor-latin'>X-coordinates</span></b> as they are fixed in <span class=GramE>this</span>
1937structure.</p>
1938
1939<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1940style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1941mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure
1942convergence; my <span class=SpellE>R<sub>w</sub></span>=7.822%.</p>
1943
1944<h2>Step 6. Further work</h2>
1945
1946<p class=MsoNormal>You can now add parameters that haven’t been looked at
1947earlier. These include size &amp; <span class=SpellE>mustrain</span> for each
1948phase in each data set. These should be made equivalent as appropriate;
1949otherwise they may take on odd values in some cases. After including them, my
1950residual was <span class=SpellE>R<sub>w</sub></span>=6.834% for 75 parameters
1951and 40243 profile observations.</p>
1952
1953</div>
1954
1955</body>
1956
1957</html>
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