source: Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm @ 1714

Last change on this file since 1714 was 1702, checked in by vondreele, 8 years ago

revised to show new Data tab structure & fix a few typos.
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405  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
406  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
407  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
408  <w:LsdException Locked="false" Priority="34" QFormat="true"
409   Name="List Paragraph"/>
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412   Name="Intense Quote"/>
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415  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
416  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
417  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
418  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
419  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
420  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
421  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
422  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
423  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
424  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
425  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
426  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
427  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
428  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
429  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
430  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
431  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
432  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
433  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
434  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
435  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
436  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
437  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
438  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
439  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
440  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
441  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
442  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
443  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
444  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
445  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
446  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
447  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
448  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
449  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
450  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
451  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
452  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
453  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
454  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
455  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
456  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
457  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
458  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
459  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
460  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
461  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
462  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
463  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
464  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
465  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
466  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
467  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
468  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
469  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
470  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
471  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
472  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
473  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
474  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
475  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
476  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
477  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
478  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
479  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
480  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
481  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
482  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
483  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
484  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
485  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
486  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
487  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
488  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
489  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
490  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
491  <w:LsdException Locked="false" Priority="19" QFormat="true"
492   Name="Subtle Emphasis"/>
493  <w:LsdException Locked="false" Priority="21" QFormat="true"
494   Name="Intense Emphasis"/>
495  <w:LsdException Locked="false" Priority="31" QFormat="true"
496   Name="Subtle Reference"/>
497  <w:LsdException Locked="false" Priority="32" QFormat="true"
498   Name="Intense Reference"/>
499  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
500  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
501   UnhideWhenUsed="true" Name="Bibliography"/>
502  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
503   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
504  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
505  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
506  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
507  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
508  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
509  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
510  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
511  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
512  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
513  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
514  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
515  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
516  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
517  <w:LsdException Locked="false" Priority="46"
518   Name="Grid Table 1 Light Accent 1"/>
519  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
520  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
521  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
522  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
523  <w:LsdException Locked="false" Priority="51"
524   Name="Grid Table 6 Colorful Accent 1"/>
525  <w:LsdException Locked="false" Priority="52"
526   Name="Grid Table 7 Colorful Accent 1"/>
527  <w:LsdException Locked="false" Priority="46"
528   Name="Grid Table 1 Light Accent 2"/>
529  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
530  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
531  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
532  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
533  <w:LsdException Locked="false" Priority="51"
534   Name="Grid Table 6 Colorful Accent 2"/>
535  <w:LsdException Locked="false" Priority="52"
536   Name="Grid Table 7 Colorful Accent 2"/>
537  <w:LsdException Locked="false" Priority="46"
538   Name="Grid Table 1 Light Accent 3"/>
539  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
540  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
541  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
542  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
543  <w:LsdException Locked="false" Priority="51"
544   Name="Grid Table 6 Colorful Accent 3"/>
545  <w:LsdException Locked="false" Priority="52"
546   Name="Grid Table 7 Colorful Accent 3"/>
547  <w:LsdException Locked="false" Priority="46"
548   Name="Grid Table 1 Light Accent 4"/>
549  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
550  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
551  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
552  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
553  <w:LsdException Locked="false" Priority="51"
554   Name="Grid Table 6 Colorful Accent 4"/>
555  <w:LsdException Locked="false" Priority="52"
556   Name="Grid Table 7 Colorful Accent 4"/>
557  <w:LsdException Locked="false" Priority="46"
558   Name="Grid Table 1 Light Accent 5"/>
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560  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
561  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
562  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
563  <w:LsdException Locked="false" Priority="51"
564   Name="Grid Table 6 Colorful Accent 5"/>
565  <w:LsdException Locked="false" Priority="52"
566   Name="Grid Table 7 Colorful Accent 5"/>
567  <w:LsdException Locked="false" Priority="46"
568   Name="Grid Table 1 Light Accent 6"/>
569  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
570  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
571  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
572  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
573  <w:LsdException Locked="false" Priority="51"
574   Name="Grid Table 6 Colorful Accent 6"/>
575  <w:LsdException Locked="false" Priority="52"
576   Name="Grid Table 7 Colorful Accent 6"/>
577  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
578  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
579  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
580  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
581  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
582  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
583  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
584  <w:LsdException Locked="false" Priority="46"
585   Name="List Table 1 Light Accent 1"/>
586  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
587  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
588  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
589  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
590  <w:LsdException Locked="false" Priority="51"
591   Name="List Table 6 Colorful Accent 1"/>
592  <w:LsdException Locked="false" Priority="52"
593   Name="List Table 7 Colorful Accent 1"/>
594  <w:LsdException Locked="false" Priority="46"
595   Name="List Table 1 Light Accent 2"/>
596  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
597  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
598  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
599  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
600  <w:LsdException Locked="false" Priority="51"
601   Name="List Table 6 Colorful Accent 2"/>
602  <w:LsdException Locked="false" Priority="52"
603   Name="List Table 7 Colorful Accent 2"/>
604  <w:LsdException Locked="false" Priority="46"
605   Name="List Table 1 Light Accent 3"/>
606  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
607  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
608  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
609  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
610  <w:LsdException Locked="false" Priority="51"
611   Name="List Table 6 Colorful Accent 3"/>
612  <w:LsdException Locked="false" Priority="52"
613   Name="List Table 7 Colorful Accent 3"/>
614  <w:LsdException Locked="false" Priority="46"
615   Name="List Table 1 Light Accent 4"/>
616  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
617  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
618  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
619  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
620  <w:LsdException Locked="false" Priority="51"
621   Name="List Table 6 Colorful Accent 4"/>
622  <w:LsdException Locked="false" Priority="52"
623   Name="List Table 7 Colorful Accent 4"/>
624  <w:LsdException Locked="false" Priority="46"
625   Name="List Table 1 Light Accent 5"/>
626  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
627  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
628  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
629  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
630  <w:LsdException Locked="false" Priority="51"
631   Name="List Table 6 Colorful Accent 5"/>
632  <w:LsdException Locked="false" Priority="52"
633   Name="List Table 7 Colorful Accent 5"/>
634  <w:LsdException Locked="false" Priority="46"
635   Name="List Table 1 Light Accent 6"/>
636  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
637  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
638  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
639  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
640  <w:LsdException Locked="false" Priority="51"
641   Name="List Table 6 Colorful Accent 6"/>
642  <w:LsdException Locked="false" Priority="52"
643   Name="List Table 7 Colorful Accent 6"/>
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1158<div class=WordSection1>
1159
1160<h1><span style='mso-fareast-font-family:"Times New Roman"'>Combined XN
1161Rietveld refinement with TOF data in GSAS-II<o:p></o:p></span></h1>
1162
1163<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
1164
1165<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
1166structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
1167from powder diffraction data collected at both APS and at the SNS both at room temperature.
1168The data consists of one x-ray powder pattern collected on 11BM at
1169&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
1170(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
1171of the starting materials (CaF<sub>2</sub>). NAC gives a very sharp diffraction
1172pattern (sharper than SRM 660b) and thus can be used as a secondary standard
1173(cubic I2<sub>1</sub>3, a~10.25Å). If you have not done so already, <a
1174href="../TOF%20Single%20Crystal%20Refinement/Starting%20GSAS.htm">start GSAS-II</a>.</p>
1175
1176<h2>Step 1. Import the phases</h2>
1177
1178<p class=MsoNormal>There are many ways to enter phase information into GSAS-II.
1179Here we will simply extract it from an old GSAS .EXP file. To begin do <b
1180style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Phase/from
1182GSAS .EXP file</span></b> from the main GSAS-II data tree menu; a file dialog box
1183will appear. Find the file <span class=SpellE><b style='mso-bidi-font-weight:
1184normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1185minor-latin;mso-hansi-theme-font:minor-latin'>GSASIIexercises</span></b></span><b
1186style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1187mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>/TOF-CW
1188Joint Refinement/NAC-2015A.EXP</span></b>, select it and press <b
1189style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1190mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1191A popup window asking <b style='mso-bidi-font-weight:normal'><span
1192style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1193mso-hansi-theme-font:minor-latin'>Is this the file you want<span class=GramE>?<span
1194style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
1195it should obviously look like the right stuff so press <b style='mso-bidi-font-weight:
1196normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1197minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>. Select <b
1198style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b>
1200from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1201mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1202data</span></b> popup and use the name <b style='mso-bidi-font-weight:normal'><span
1203style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1204mso-hansi-theme-font:minor-latin'>NAC</span></b> offered in the <b
1205style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1206mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit phase
1207name</span></b> popup. After pressing <b style='mso-bidi-font-weight:normal'><span
1208style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1209mso-hansi-theme-font:minor-latin'>OK</span></b>, the General page will appear
1210on the Phase Data for NAC window</p>
1211
1212<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1213 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1214 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1215 <v:stroke joinstyle="miter"/>
1216 <v:formulas>
1217  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1218  <v:f eqn="sum @0 1 0"/>
1219  <v:f eqn="sum 0 0 @1"/>
1220  <v:f eqn="prod @2 1 2"/>
1221  <v:f eqn="prod @3 21600 pixelWidth"/>
1222  <v:f eqn="prod @3 21600 pixelHeight"/>
1223  <v:f eqn="sum @0 0 1"/>
1224  <v:f eqn="prod @6 1 2"/>
1225  <v:f eqn="prod @7 21600 pixelWidth"/>
1226  <v:f eqn="sum @8 21600 0"/>
1227  <v:f eqn="prod @7 21600 pixelHeight"/>
1228  <v:f eqn="sum @10 21600 0"/>
1229 </v:formulas>
1230 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1231 <o:lock v:ext="edit" aspectratio="t"/>
1232</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1054" type="#_x0000_t75"
1233 style='width:487.5pt;height:375pt;visibility:visible;mso-wrap-style:square'>
1234 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image001.png"
1235  o:title=""/>
1236</v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
1237src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image002.gif"
1238v:shapes="Picture_x0020_1"><![endif]></span></p>
1239
1240<p class=MsoNormal>Now repeat the process (start with <b style='mso-bidi-font-weight:
1241normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1242minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>…) except select
1243<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1244mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1245from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1246mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1247data</span></b> popup. Use the offered <b style='mso-bidi-font-weight:normal'><span
1248style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1249mso-hansi-theme-font:minor-latin'>CaF2</span></b> for the name and press <b
1250style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1251mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>;
1252the General page for Phase Data for CaF2 will be shown.</p>
1253
1254<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1255 id="Picture_x0020_2" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:487.5pt;
1256 height:375pt;visibility:visible;mso-wrap-style:square'>
1257 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image003.png"
1258  o:title=""/>
1259</v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
1260src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image004.gif"
1261v:shapes="Picture_x0020_2"><![endif]></span></p>
1262
1263<p class=MsoNormal>You can look at the various tabs to see what was extracted
1264from the .EXP file. For example, NAC should have anisotropic thermal
1265parameters.</p>
1266
1267<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1268 id="Picture_x0020_12" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:525pt;
1269 height:225pt;visibility:visible;mso-wrap-style:square'>
1270 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
1271  o:title=""/>
1272</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1273src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.gif"
1274v:shapes="Picture_x0020_12"><![endif]></span></p>
1275
1276<h2>Step 2. Import the data and set limits</h2>
1277
1278<p class=MsoNormal>There are three different data sets to be imported for this
1279exercise. As they have different instrument parameter sets (more about this in
1280a bit), they have to be imported one at a time. Multiple data files using the
1281same instrument parameter file may be loaded together into GSAS-II. We will
1282begin with the x-ray data; do <b style='mso-bidi-font-weight:normal'><span
1283style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1284mso-hansi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data file
1285</span></b>from the main GSAS-II data tree menu. Again a file dialog box will
1286appear; select <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1287style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1288mso-hansi-theme-font:minor-latin'>GSASIIexercises</span></b></span><b
1289style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1290mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>/TOF-CW
1291Joint Refinement/11BM_NAC.fxye</span></b> and press <b style='mso-bidi-font-weight:
1292normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1293minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>. Press <b
1294style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1295mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1296on the <span class=GramE><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'>Is</span></b></span><b style='mso-bidi-font-weight:
1299normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1300minor-latin;mso-hansi-theme-font:minor-latin'> this the file you want?</span></b>
1301<span class=GramE>popup</span> window. A new file dialog box will appear
1302wanting the name of the corresponding instrument parameter file; select <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'>11bm_gsas.prm</span></b>
1305and press <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'>Open</span></b>.
1307After a pause, the powder pattern will be shown on the plot and a popup window <b
1308style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1309mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1310phase(s)</span></b> will appear. Select both <b style='mso-bidi-font-weight:
1311normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1312minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> and <b
1313style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1314mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1315to connect them both to this data and press <b style='mso-bidi-font-weight:
1316normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1317minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1318style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1319mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1320from the GSAS-II data tree under the PWDR 11BM entry; a small data window will
1321appear</p>
1322
1323<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1324 id="Picture_x0020_4" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:225pt;
1325 height:195pt;visibility:visible;mso-wrap-style:square'>
1326 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image007.png"
1327  o:title=""/>
1328</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=260
1329src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image008.gif"
1330v:shapes="Picture_x0020_4"><![endif]></span></p>
1331
1332<p class=MsoNormal>Change the <span class=SpellE><b style='mso-bidi-font-weight:
1333normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1334minor-latin;mso-hansi-theme-font:minor-latin'>Tmin</span></b></span><b
1335style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1336mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> changed</span></b>
1337to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1338mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b>
1339and pick a clear spot in the pattern (zoom in beforehand) somewhere around
13402&#920;=32°. Use the right mouse button with the cursor on a data point to do
1341this. A vertical red dashed line will appear where the upper limit is set. All
1342zoom buttons must be off to do this pick.</p>
1343
1344<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1345 id="Picture_x0020_5" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:525pt;
1346 height:450pt;visibility:visible;mso-wrap-style:square'>
1347 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image009.png"
1348  o:title=""/>
1349</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1350src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image010.gif"
1351v:shapes="Picture_x0020_5"><![endif]></span></p>
1352
1353<p class=MsoNormal>My pick is shown and the Limits window is something like</p>
1354
1355<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1356 id="Picture_x0020_6" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:225pt;
1357 height:195pt;visibility:visible;mso-wrap-style:square'>
1358 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image011.png"
1359  o:title=""/>
1360</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=260
1361src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image012.gif"
1362v:shapes="Picture_x0020_6"><![endif]></span></p>
1363
1364<p class=MsoNormal>Now we’ll import the 1<sup>st</sup> TOF powder pattern; do
1365the same <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1366mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>
1367command as above and <b style='mso-bidi-font-weight:normal'><span
1368style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1369mso-hansi-theme-font:minor-latin'>pick PG_22048.gsa</span></b>. The <b
1370style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1371mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this<span
1372class=GramE>..</span> </span></b><span class=GramE>window</span> will show</p>
1373
1374<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1375 id="Picture_x0020_7" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:5in;
1376 height:198pt;visibility:visible;mso-wrap-style:square'>
1377 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image013.png"
1378  o:title=""/>
1379</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=264
1380src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image014.gif"
1381v:shapes="Picture_x0020_7"><![endif]></span></p>
1382
1383<p class=MsoNormal>Note that this is the 1.066A time frame. Press <span
1384class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1385"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1386minor-latin'>Yes</span></b></span>; the instrument parameter file dialog box
1387will appear but nothing seems suitable.</p>
1388
1389<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1390 id="Picture_x0020_8" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:582pt;
1391 height:438pt;visibility:visible;mso-wrap-style:square'>
1392 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image015.png"
1393  o:title=""/>
1394</v:shape><![endif]--><![if !vml]><img border=0 width=776 height=584
1395src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image016.gif"
1396v:shapes="Picture_x0020_8"><![endif]></span></p>
1397
1398<p class=MsoNormal>Select from the <b style='mso-bidi-font-weight:normal'><span
1399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1400mso-hansi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file</span></b>
1401pull down the next entry, <b style='mso-bidi-font-weight:normal'><span
1402style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1403mso-hansi-theme-font:minor-latin'>GSAS-II <span class=SpellE>iparm</span> file
1404(*.<span class=SpellE>instparm</span>)</span></b>; the file dialog box will
1405show two new &amp; different <span class=SpellE>instparm</span> files. </p>
1406
1407<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1408 id="Picture_x0020_9" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:582pt;
1409 height:438pt;visibility:visible;mso-wrap-style:square'>
1410 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image017.png"
1411  o:title=""/>
1412</v:shape><![endif]--><![if !vml]><img border=0 width=776 height=584
1413src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image018.gif"
1414v:shapes="Picture_x0020_9"><![endif]></span></p>
1415
1416<p class=MsoNormal>Select the <span style='font-family:"Calibri",sans-serif;
1417mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1066</span>
1418one (for the 1.066A frame) and press <b style='mso-bidi-font-weight:normal'><span
1419style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1420mso-hansi-theme-font:minor-latin'>Open</span></b>. Again you will see the <b
1421style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1422mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1423phase(s)</span></b> popup; select both phases and press <b style='mso-bidi-font-weight:
1424normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1425minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1426style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1427mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>;
1428a small Data window will appear</p>
1429
1430<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1431 id="Picture_x0020_10" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:225pt;
1432 height:195pt;visibility:visible;mso-wrap-style:square'>
1433 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image019.png"
1434  o:title=""/>
1435</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=260
1436src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image020.gif"
1437v:shapes="Picture_x0020_10"><![endif]></span></p>
1438
1439<p class=MsoNormal>And the plot will show two vertical dashed lines. The upper
1440one is ok where it is but the lower one must be moved to a more reasonable
1441place. Zoom in on the low TOF end of the data. Find a place where there are
1442still peaks and put the lower limit into a convenient gap. I chose a point
1443where d~0.52A.</p>
1444
1445<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1446 id="Picture_x0020_11" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
1447 height:450pt;visibility:visible;mso-wrap-style:square'>
1448 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image021.png"
1449  o:title=""/>
1450</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1451src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image022.gif"
1452v:shapes="Picture_x0020_11"><![endif]></span></p>
1453
1454<p class=MsoNormal>Finally, we’ll now load the third data set. <b
1455style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1456mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Do
1457Import/Powder data…</span></b> as before and select <b style='mso-bidi-font-weight:
1458normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1459minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049.gsa</span></b>. Press <b
1460style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1461mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>
1462and note that this data is from the 2.665A frame. Again you’ll have to select <b
1463style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1464mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>GSAS-II <span
1465class=SpellE>iparm</span> file (*.<span class=SpellE>instparm</span>) </span></b>from
1466the pulldown; pick the <b style='mso-bidi-font-weight:normal'><span
1467style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1468mso-hansi-theme-font:minor-latin'>POWGEN_2665.instprm</span></b> file and press
1469<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1470mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1471Again you will see the <b style='mso-bidi-font-weight:normal'><span
1472style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1473mso-hansi-theme-font:minor-latin'>Add to phase(s)</span></b> popup; select both
1474phases and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1475"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1476minor-latin'>OK</span></b>. As this is the longer d-spacing portion of the
1477pattern, peaks are clearly visible over the entire range of TOF so we need not
1478change the limits. This finishes the import portion of the exercise and is a
1479good time to save the project; do <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'>File/save as…</span></b> from the main
1482GSAS-II data tree menu. I named it <b style='mso-bidi-font-weight:normal'><span
1483style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1484mso-hansi-theme-font:minor-latin'>NX on NAC</span></b>.</p>
1485
1486<h2>Step 3. Initial Rietveld refinement</h2>
1487
1488<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
1489background and the histogram scale factors are automatically set for
1490refinement. Select <b style='mso-bidi-font-weight:normal'><span
1491style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1492mso-hansi-theme-font:minor-latin'>Controls</span></b> from the GSAS-II data
1493tree</p>
1494
1495<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1496 id="Picture_x0020_21" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:330.75pt;
1497 height:153.75pt;visibility:visible;mso-wrap-style:square'>
1498 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image023.png"
1499  o:title=""/>
1500</v:shape><![endif]--><![if !vml]><img border=0 width=441 height=205
1501src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image024.gif"
1502v:shapes="Picture_x0020_21"><![endif]></span></p>
1503
1504<p class=MsoNormal>These defaults are ok so do <b style='mso-bidi-font-weight:
1505normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1506minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. A
1507progress bar will appear that tracks the residuals for each data set; finally a
1508result popup will show the overall <span class=SpellE>Rw</span> (I got 51%).
1509Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1510mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>
1511to load the results. The fit to the x-ray data is quite poor; a zoom in that
1512shows a NAC and a CaF<sub>2</sub> peak shows the major problem namely the
1513relative amounts of each are wrong. The NAC peaks also appear to be sharper
1514than what is calculated.</p>
1515
1516<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1517 id="Picture_x0020_13" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1518 height:450pt;visibility:visible;mso-wrap-style:square'>
1519 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image025.png"
1520  o:title=""/>
1521</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1522src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image026.gif"
1523v:shapes="Picture_x0020_13"><![endif]></span></p>
1524
1525<p class=MsoNormal>The neutron patterns have a similar problem and the 1<sup>st</sup>
1526one could use more background terms. Go to the <b style='mso-bidi-font-weight:
1527normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1528minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b> item under <b
1529style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1530mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1531PG3_22048.gsa Bank 1</span></b> and change the <b style='mso-bidi-font-weight:
1532normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1533minor-latin;mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1534<span class=GramE>to</span> <b style='mso-bidi-font-weight:normal'><span
1535style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1536mso-hansi-theme-font:minor-latin'>6</span></b>. Do the same for the other
1537neutron pattern. Next go to the <b style='mso-bidi-font-weight:normal'><span
1538style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1539mso-hansi-theme-font:minor-latin'>Phases/NAC</span></b> in the GSASII data tree
1540and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1541"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1542minor-latin'>Data</span></b> tab in the Phase Data window.</p>
1543
1544<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1545 id="Picture_x0020_32" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
1546 height:375pt;visibility:visible;mso-wrap-style:square'>
1547 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image027.png"
1548  o:title=""/>
1549</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1550src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
1551v:shapes="Picture_x0020_32"><![endif]></span></p>
1552
1553<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1554
1555<p class=MsoNormal>This contains a number of nonstructural parameters of
1556interest for the NAC phase as seen in the 11BM powder pattern. These include
1557Phase fraction, size and strain parameters as well as preferred orientation and
1558macroscopic strain parameters perhaps associated with thermal expansion. There
1559are similar sets of these parameters for NAC in the two neutron TOF patters and
1560for CaF<sub>2</sub> in all three patterns. The default values are normally
1561reasonable starting points for a refinement; however the extreme sharpness of
1562the 11BM NAC peaks suggest that the <span class=SpellE><b style='mso-bidi-font-weight:
1563normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1564minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> value
1565is too high; change it to <b style='mso-bidi-font-weight:normal'><span
1566style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1567mso-hansi-theme-font:minor-latin'>100.0</span></b>; we will probably not refine
1568it. Then select the <b style='mso-bidi-font-weight:normal'><span
1569style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1570mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it
1571will be refined. We want these values and refinement flags to be used for the
1572two neutron TOF patterns as well. Press the <b style='mso-bidi-font-weight:
1573normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1574minor-latin;mso-hansi-theme-font:minor-latin'>Copy?</span></b> <span
1575class=GramE>button</span>; a popup box will allow you to select the data sets
1576to be copied to. <b style='mso-bidi-font-weight:normal'><span style='font-family:
1577"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1578minor-latin'>Set <span class=GramE>All</span></span></b> of them and press <b
1579style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1580mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>;
1581this will copy the values and refinement flags to the other two histograms.</p>
1582
1583<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
1584mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span>
1585phase from the data tree; the <b style='mso-bidi-font-weight:normal'><span
1586style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1587mso-hansi-theme-font:minor-latin'>Data</span></b> page will be repainted.
1588Select the <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'>Show</span></b> box for the <b style='mso-bidi-font-weight:normal'><span
1591style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1592mso-hansi-theme-font:minor-latin'>PWDR 11BM…</span></b> data set and only check
1593the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1594mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase
1595fraction</span></b> box. The default values are ok in this case. Then press the
1596<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1597mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Copy flags?</span></b>
1598<span class=GramE>button</span>. This only copies the refinement flags and
1599model choices, and is useful if you don’t want to copy the values.</p>
1600
1601<p class=MsoNormal>Now the set of parameters include some background
1602coefficients and 9 scale factors for two phases in three histograms (powder
1603patterns) which is 3 too many for refinement (a singular matrix would result).
1604We need to provide 3 constraints to reduce this. Select the <b
1605style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1606mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
1607item from the GSAS-II data tree; an empty tabbed window is displayed.</p>
1608
1609<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1610 id="Picture_x0020_16" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:225pt;
1611 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1612 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image029.png"
1613  o:title=""/>
1614</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=470
1615src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.gif"
1616v:shapes="Picture_x0020_16"><![endif]></span></p>
1617
1618<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1619style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1620mso-hansi-theme-font:minor-latin'>Histogram/Phase constraint</span></b> tab;
1621the window is still empty. What we want to do is constrain the sum of the NAC
1622and CaF2 phase fractions to be one for each histogram. GSAS-II will apply these
1623constraints to the values during the refinement; unlike in older programs
1624(GSAS, TOPAS &amp; FULLPROF) we do not need to preset the values. To begin do <b
1625style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1626mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Add
1627constraint</span></b> from the Constraints menu; a popup window will appear</p>
1628
1629<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1630 id="Picture_x0020_17" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468.75pt;
1631 height:300pt;visibility:visible;mso-wrap-style:square'>
1632 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image031.png"
1633  o:title=""/>
1634</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=400
1635src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
1636v:shapes="Picture_x0020_17"><![endif]></span></p>
1637
1638<p class=MsoNormal>All the possible phase/histogram variables are listed. The
1639prefix to each name indicates the phase (p) and histogram (h) for that
1640parameter as p<span class=GramE>:h:name</span>. The phase and histogram
1641numbering begin with zero. The text following the name identifies the
1642particular phase and histogram for each parameter along with a short
1643description. Here we want the phase fraction for NAC in the 11BM data set (<b
1644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:0<span
1646class=GramE>:Scale</span></span></b>); select it and press <b style='mso-bidi-font-weight:
1647normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1648minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window
1649will appear with all the parameters that could be constrained to the 1<sup>st</sup>
1650one chosen, here only Scale parameters</p>
1651
1652<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1653 id="Picture_x0020_18" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
1654 height:300pt;visibility:visible;mso-wrap-style:square'>
1655 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image033.png"
1656  o:title=""/>
1657</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=400
1658src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.gif"
1659v:shapes="Picture_x0020_18"><![endif]></span><span
1660style='mso-spacerun:yes'> </span></p>
1661
1662<p class=MsoNormal>Here you can select one or more parameters to form the
1663constraint. In this case we only want 0:0<span class=GramE>:Scale</span> and
16641:0:Scale so that the two phase fractions are constrained just for the 11BM
1665data. Select (check box) for <b style='mso-bidi-font-weight:normal'><span
1666style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1667mso-hansi-theme-font:minor-latin'>1:0<span class=GramE>:Scale</span></span></b>
1668and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1669mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1670The constraint will be shown on the Constraints window</p>
1671
1672<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1673 id="Picture_x0020_19" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:303.75pt;
1674 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1675 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image035.png"
1676  o:title=""/>
1677</v:shape><![endif]--><![if !vml]><img border=0 width=405 height=470
1678src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
1679v:shapes="Picture_x0020_19"><![endif]></span></p>
1680
1681<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
1682You can edit the constraint changing multipliers and sum if need be, but that
1683is not needed here. Now repeat the process for each of the neutron TOF
1684histograms; constrain <b style='mso-bidi-font-weight:normal'><span
1685style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1686mso-hansi-theme-font:minor-latin'>0:1<span class=GramE>:Scale</span></span></b>
1687and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1688mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:1:Scale</span></b>
1689for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22048</span></b>
1691data and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1692mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:2:Scale</span></b>
1693and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1694mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:2:Scale</span></b>
1695for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049</span></b>
1697data. When done your Constraint page should look like.</p>
1698
1699<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1700 id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:303.75pt;
1701 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1702 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image037.png"
1703  o:title=""/>
1704</v:shape><![endif]--><![if !vml]><img border=0 width=405 height=470
1705src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
1706v:shapes="Picture_x0020_20"><![endif]></span></p>
1707
1708<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
1709style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1710mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the result is
1711much improved, I got <span class=SpellE>R<sub>w</sub></span>=10.09%.</p>
1712
1713<h2>Step 4. Continued Rietveld refinement – nonstructural parameters </h2>
1714
1715<p class=MsoNormal>In looking over the patterns, the most apparent causes for
1716the difference between the observed data and the calculated patterns depends on
1717the type of data. For example, the 11BM result seems to suffer from broadening
1718issues, namely the observed peak is narrower than the calculated one. That goes
1719back to the fact that NAC is more crystalline than the materials used to
1720calibrate that diffractometer (a mixture of SRM 640c and SRM 676a – Si &amp; Al<sub>2</sub>O<sub>3</sub>,
1721respectively). So it probably would be useful to refine U, V &amp; W in the
1722Instrument Parameters for PWDR 11BM_NAC.fxye; find this in the GSAS-II data
1723tree and check the <b style='mso-bidi-font-weight:normal'><span
1724style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1725mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
1726normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1727minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b> &amp; <b
1728style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1729mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W Refine?</span></b>
1730<span class=GramE>boxes</span>.</p>
1731
1732<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1733 id="Picture_x0020_22" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:419.25pt;
1734 height:166.5pt;visibility:visible;mso-wrap-style:square'>
1735 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image039.png"
1736  o:title=""/>
1737</v:shape><![endif]--><![if !vml]><img border=0 width=559 height=222
1738src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.gif"
1739v:shapes="Picture_x0020_22"><![endif]></span><span
1740style='mso-spacerun:yes'> </span></p>
1741
1742<p class=MsoNormal>A common problem with Debye-<span class=SpellE>Scherrer</span>
1743data collections is that the sample position is displaced slightly from the
17442&#920; axis. Select the <b style='mso-bidi-font-weight:normal'><span
1745style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1746mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> item for the
174711BM data set.</p>
1748
1749<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1750 id="Picture_x0020_23" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:234pt;
1751 height:382.5pt;visibility:visible;mso-wrap-style:square'>
1752 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image041.png"
1753  o:title=""/>
1754</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=510
1755src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
1756v:shapes="Picture_x0020_23"><![endif]></span><span
1757style='mso-spacerun:yes'> </span></p>
1758
1759<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1760style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1761mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> for 11BM is 1
1762meter; put <b style='mso-bidi-font-weight:normal'><span style='font-family:
1763"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1764minor-latin'>1000.0</span></b> for that value. The <b style='mso-bidi-font-weight:
1765normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1766minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1767<span class=GramE>parameter</span> can be refined for a short angular scan (we
1768only went to ~32° 2&#920;. To do Sample Y displacement requires a scan covering
1769&gt;90° 2&#920;. Check only the <b style='mso-bidi-font-weight:normal'><span
1770style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1771mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1772<span class=GramE>box</span>; 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'>Histogram scale factor</span></b> box was set
1775by default.</p>
1776
1777<p class=MsoNormal>We happened to start with a very good estimate for the NAC
1778and CaF<sub>2</sub> lattice parameters, but we should refine them both anyway.
1779Select each phase in turn from the GSAS-II data tree and set the <b
1780style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1781mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
1782ce</span></b>ll box for each in the General page (shown by default).</p>
1783
1784<p class=MsoNormal>Looking at the two neutron TOF patterns seems to show mostly
1785peak displacement problems in the &#955;=1.066Å one (higher resolution &amp;
1786sharper peaks). We have already selected to refine lattice parameters and the
1787diffractometer constants (<span class=SpellE>difC</span>, etc.) were set from
1788fitting standards (see the Calibration of a TOF powder diffractometer to see
1789how this is done) so all that remains is a thermal expansion effect arising
1790from small difference in data collection temperature between 11BM and POWGEN.
1791The parameters for this are found on the Data tab for each phase. Select <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'>NAC</span></b>
1794from the GSAS-II data tree and select the <b style='mso-bidi-font-weight:normal'><span
1795style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1796mso-hansi-theme-font:minor-latin'>Data</span></b> tab. Select the <b
1797style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1798mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1799PG3_22048.gsa Bank 1</span></b> data. Select the <b style='mso-bidi-font-weight:
1800normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1801minor-latin;mso-hansi-theme-font:minor-latin'>D11</span></b> box; your window
1802should look like</p>
1803
1804<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1805 id="Picture_x0020_33" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:342.75pt;
1806 height:375pt;visibility:visible;mso-wrap-style:square'>
1807 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image043.png"
1808  o:title=""/>
1809</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1810src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.gif"
1811v:shapes="Picture_x0020_33"><![endif]></span></p>
1812
1813<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
1814
1815<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1816 id="Picture_x0020_34" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:342.75pt;
1817 height:375pt;visibility:visible;mso-wrap-style:square'>
1818 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image045.png"
1819  o:title=""/>
1820</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1821src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
1822v:shapes="Picture_x0020_34"><![endif]></span></p>
1823
1824<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
1825style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1826mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
1827from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables
1828will proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
1829was 8.37% when done. The console shows some useful details on the progress of
1830each refinement cycle.</p>
1831
1832<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1833 id="_x0000_i1031" type="#_x0000_t75" style='width:807.75pt;height:170.25pt;
1834 visibility:visible;mso-wrap-style:square'>
1835 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
1836  o:title=""/>
1837</v:shape><![endif]--><![if !vml]><img border=0 width=1077 height=227
1838src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.gif"
1839v:shapes="_x0000_i1031"><![endif]></span></p>
1840
1841<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has
1842essentially leveled out and the Delta is close to zero for the last cycle.
1843Delta is &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span
1844class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the
1845damping used in the least squares. Here some damping was needed (minimum
1846&#955;=10<sup>-5</sup>). Look at the Covariance matrix (item in tree).</p>
1847
1848<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1849 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1850 height:450pt;visibility:visible;mso-wrap-style:square'>
1851 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image049.png"
1852  o:title=""/>
1853</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1854src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
1855v:shapes="Picture_x0020_26"><![endif]></span></p>
1856
1857<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
1858class=SpellE>esds</span> on the diagonal and <span class=SpellE>covariances</span>
1859elsewhere. There are high covariance terms between the U, V &amp; W profile
1860coefficients for the 11BM data and some amongst the various background
1861parameters; this probably necessitated the <span class=SpellE>Levenberg</span>-Marquardt
1862damping. If you closely look at the difference curve for the 11BM data, you’ll
1863see that it isn’t particularly smooth.</p>
1864
1865<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1866 id="Picture_x0020_27" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1867 height:450pt;visibility:visible;mso-wrap-style:square'>
1868 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image051.png"
1869  o:title=""/>
1870</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1871src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.gif"
1872v:shapes="Picture_x0020_27"><![endif]></span></p>
1873
1874<p class=MsoNormal>I’ve zoomed in a lot. It might be better to use a background
1875function with more flexibility; select <b style='mso-bidi-font-weight:normal'><span
1876style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1877mso-hansi-theme-font:minor-latin'>Background</span></b> under the <b
1878style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1879mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
188011BM_NAC.fxye Bank 1</span></b> entry in the GSAS-II data tree. Change the <b
1881style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1882mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Background
1883function</span></b> to <b style='mso-bidi-font-weight:normal'><span
1884style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1885mso-hansi-theme-font:minor-latin'>log interpolate</span></b> and set the <b
1886style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1887mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
1888class=SpellE>coeff</span>.</span></b> <span class=GramE>to</span> <b
1889style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1890mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>12</span></b>.
1891That will put 12 fixed points with variable magnitude across the 2&#920; range
1892with more of them at low 2&#920;. Repeat <b style='mso-bidi-font-weight:normal'><span
1893style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1894mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the 1<sup>st</sup>
1895histogram will start with a very high residual, but it drops rapidly. Repeat <b
1896style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1897mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
1898to ensure convergence; my residual <span class=SpellE>R<sub>w</sub></span>=8.094%
1899and that x-ray difference curve is much flatter.</p>
1900
1901<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1902 id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1903 height:450pt;visibility:visible;mso-wrap-style:square'>
1904 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image053.png"
1905  o:title=""/>
1906</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1907src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
1908v:shapes="Picture_x0020_28"><![endif]></span></p>
1909
1910<h2>Step 5. Structure refinement</h2>
1911
1912<p class=MsoNormal>Now that all the nonstructural parameters seem to be dealt
1913with, we can include the crystal structure parameters in the refinement. Select
1914the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC </span></b>entry
1916from the GSAS-II data tree and choose the <b style='mso-bidi-font-weight:normal'><span
1917style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1918mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab; the Atoms table will be
1919shown.</p>
1920
1921<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1922 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
1923 height:225pt;visibility:visible;mso-wrap-style:square'>
1924 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
1925  o:title=""/>
1926</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1927src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.gif"
1928v:shapes="Picture_x0020_29"><![endif]></span></p>
1929
1930<p class=MsoNormal>To refine parameters double click the <b style='mso-bidi-font-weight:
1931normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1932minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column heading;
1933a Refinement controls popup will show.</p>
1934
1935<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1936 id="Picture_x0020_30" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:259.5pt;
1937 height:252pt;visibility:visible;mso-wrap-style:square'>
1938 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image055.png"
1939  o:title=""/>
1940</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1941src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.gif"
1942v:shapes="Picture_x0020_30"><![endif]></span></p>
1943
1944<p class=MsoNormal>Select both <b style='mso-bidi-font-weight:normal'><span
1945style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1946mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> and <b
1947style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1948mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U-thermal
1949parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
1950style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1951mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
1952style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
1953positions, GSAS-II will determine the refinement rules for these. The Atoms window
1954will show the selected flags.</p>
1955
1956<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1957 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
1958 height:225pt;visibility:visible;mso-wrap-style:square'>
1959 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image057.png"
1960  o:title=""/>
1961</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1962src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
1963v:shapes="Picture_x0020_31"><![endif]></span></p>
1964
1965<p class=MsoNormal>Do this for <b style='mso-bidi-font-weight:normal'><span
1966style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1967mso-hansi-theme-font:minor-latin'>Phases/CaF2</span></b> although you need not
1968bother setting <b style='mso-bidi-font-weight:normal'><span style='font-family:
1969"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1970minor-latin'>X-coordinates</span></b> as they are fixed in this structure.</p>
1971
1972<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1973style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1974mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure
1975convergence; my <span class=SpellE>R<sub>w</sub></span>=7.707%.</p>
1976
1977<h2>Step 6. Further work</h2>
1978
1979<p class=MsoNormal>You can now add parameters that haven’t been looked at
1980earlier. These include size &amp; <span class=SpellE>mustrain</span> for each
1981phase in each data set. These should be made equivalent as appropriate;
1982otherwise they may take on odd values in some cases. After including them, my
1983residual was <span class=SpellE>R<sub>w</sub></span>=6.613% for 75 parameters
1984and 40243 profile observations.</p>
1985
1986</div>
1987
1988</body>
1989
1990</html>
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