source: Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm @ 1689

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CW-TOF combined XN Rietveld refinement in GSAS.htm
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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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1156<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
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1158<div class=WordSection1>
1159
1160<h1><span style='mso-fareast-font-family:"Times New Roman"'>Combined XN <span
1161class=SpellE>Rietveld</span> 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
1168temperature. The 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
1183box will 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="_x0000_i1055" type="#_x0000_t75" style='width:487.5pt;
1233 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="_x0000_i1055"><![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="_x0000_i1054" type="#_x0000_t75" style='width:487.5pt;height:375pt;
1256 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="_x0000_i1054"><![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_i1053" 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 parameters may be loaded together into GSAS-II. We will begin
1282with 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="_x0000_i1052" type="#_x0000_t75" style='width:225pt;height:195pt;
1325 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="_x0000_i1052"><![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_i1051" 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_i1050" 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_i1049" 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_i1048" 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_i1047" 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_i1046" 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~5.2A.</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_i1045" 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 <span class=SpellE>Rietveld</span> 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_i1044" 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_i1043" 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_14" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:325.5pt;
1546 height:247.5pt;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=434 height=330
1550src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
1551v:shapes="Picture_x0020_14"><![endif]></span></p>
1552
1553<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1554style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1555mso-hansi-theme-font:minor-latin'>Show</span></b> box for the <b
1556style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1557mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR 11BM…</span></b>
1558entry; this will expand the information to give</p>
1559
1560<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1561 id="Picture_x0020_15" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
1562 height:375pt;visibility:visible;mso-wrap-style:square'>
1563 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image029.png"
1564  o:title=""/>
1565</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1566src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.gif"
1567v:shapes="Picture_x0020_15"><![endif]></span><span
1568style='mso-spacerun:yes'> </span></p>
1569
1570<p class=MsoNormal>This contains a number of nonstructural parameters of
1571interest for the NAC phase as seen in the 11BM powder pattern. These include
1572Phase fraction, size and strain parameters as well as preferred orientation and
1573macroscopic strain parameters perhaps associated with thermal expansion. There
1574are similar sets of these parameters for NAC in the two neutron TOF patters and
1575for CaF<sub>2</sub> in all three patterns. The default values are normally
1576reasonable starting points for a refinement; however the extreme sharpness of
1577the 11BM NAC peaks suggest that the <span class=SpellE><b style='mso-bidi-font-weight:
1578normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1579minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> value
1580is too high; change it to <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'>100.0</span></b>; we will probably not refine
1583it. Then select the <b style='mso-bidi-font-weight:normal'><span
1584style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1585mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it
1586will be refined. We want these values and refinement flags to be used for the
1587two neutron TOF patterns as well. Press the <b style='mso-bidi-font-weight:
1588normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1589minor-latin;mso-hansi-theme-font:minor-latin'>Copy?</span></b> <span
1590class=GramE>button</span>; a popup box will allow you to select the data sets
1591to be copied to. <b style='mso-bidi-font-weight:normal'><span style='font-family:
1592"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1593minor-latin'>Set <span class=GramE>All</span></span></b> of them and press <b
1594style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1595mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>;
1596this will copy the values and refinement flags to the other two histograms.</p>
1597
1598<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
1599mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span>
1600phase from the data tree; the <b style='mso-bidi-font-weight:normal'><span
1601style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1602mso-hansi-theme-font:minor-latin'>Data</span></b> page will be repainted.
1603Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1604"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1605minor-latin'>Show</span></b> box for the <b style='mso-bidi-font-weight:normal'><span
1606style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1607mso-hansi-theme-font:minor-latin'>PWDR 11BM…</span></b> data set and only check
1608the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1609mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase
1610fraction</span></b> box. The default values are ok in this case. Then press the
1611<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1612mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Copy flags?</span></b>
1613<span class=GramE>button</span>. This only copies the refinement flags and model
1614choices, and is useful if you don’t want to copy the values.</p>
1615
1616<p class=MsoNormal>Now the set of parameters include some background
1617coefficients and 9 scale factors for two phases in three histograms (powder
1618patterns) which is 3 too many for refinement (a singular matrix would result).
1619We need to provide 3 constraints to reduce this. Select the Constraints item
1620from the GSAS-II data tree; an empty tabbed window is displayed.</p>
1621
1622<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1623 id="Picture_x0020_16" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:225pt;
1624 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1625 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image031.png"
1626  o:title=""/>
1627</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=470
1628src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
1629v:shapes="Picture_x0020_16"><![endif]></span></p>
1630
1631<p class=MsoNormal>Select the Histogram/Phase constraint tab; the window is
1632still empty. What we want to do is constrain the sum of the NAC and CaF2 phase
1633fractions to be one for each histogram. GSAS-II will apply these constraints to
1634the values during the refinement; unlike in older programs (GSAS, TOPAS &amp;
1635FULLPROF) we do not need to preset the values. To begin do Edit/Add constraint
1636from the Constraints menu; a popup window will appear</p>
1637
1638<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1639 id="Picture_x0020_17" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468.75pt;
1640 height:300pt;visibility:visible;mso-wrap-style:square'>
1641 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image033.png"
1642  o:title=""/>
1643</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=400
1644src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.gif"
1645v:shapes="Picture_x0020_17"><![endif]></span></p>
1646
1647<p class=MsoNormal>All the possible phase/histogram variables are listed. The
1648prefix to each name indicates the phase (p) and histogram (h) for that
1649parameter as p<span class=GramE>:h:name</span>. The phase and histogram
1650numbering begin with zero. The text following the name identifies the
1651particular phase and histogram for each parameter along with a short
1652description. Here we want the phase fraction for NAC in the 11BM data set (<b
1653style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1654mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:0<span
1655class=GramE>:Scale</span></span></b>); select it and press <b style='mso-bidi-font-weight:
1656normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1657minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window
1658will appear with all the parameters that could be constrained to the 1<sup>st</sup>
1659one chosen, here only Scale parameters</p>
1660
1661<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1662 id="Picture_x0020_18" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
1663 height:300pt;visibility:visible;mso-wrap-style:square'>
1664 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image035.png"
1665  o:title=""/>
1666</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=400
1667src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
1668v:shapes="Picture_x0020_18"><![endif]></span><span
1669style='mso-spacerun:yes'> </span></p>
1670
1671<p class=MsoNormal>Here you can select one or more parameters to form the
1672constraint. In this case we only want 0:0<span class=GramE>:Scale</span> and
16731:0:Scale so that the two phase fractions are constrained just for the 11BM
1674data. Select (check box) for <b style='mso-bidi-font-weight:normal'><span
1675style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1676mso-hansi-theme-font:minor-latin'>1:0<span class=GramE>:Scale</span></span></b>
1677and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1678mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1679The constraint will be shown on the Constraints window</p>
1680
1681<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1682 id="Picture_x0020_19" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:303.75pt;
1683 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1684 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image037.png"
1685  o:title=""/>
1686</v:shape><![endif]--><![if !vml]><img border=0 width=405 height=470
1687src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
1688v:shapes="Picture_x0020_19"><![endif]></span></p>
1689
1690<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
1691You can edit the constraint changing multipliers and sum is need be, but that
1692is not needed here. Now repeat the process for each of the neutron TOF
1693histograms; constrain <b style='mso-bidi-font-weight:normal'><span
1694style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1695mso-hansi-theme-font:minor-latin'>0:1<span class=GramE>:Scale</span></span></b>
1696and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1697mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:1:Scale</span></b>
1698for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1699mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22048</span></b>
1700data and <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'>0:2:Scale</span></b>
1702and <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'>1:2:Scale</span></b>
1704for the <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'>PG3_22049</span></b>
1706data. When done your Constraint page should look like.</p>
1707
1708<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1709 id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:303.75pt;
1710 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1711 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image039.png"
1712  o:title=""/>
1713</v:shape><![endif]--><![if !vml]><img border=0 width=405 height=470
1714src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.gif"
1715v:shapes="Picture_x0020_20"><![endif]></span></p>
1716
1717<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
1718style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1719mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the result is
1720much improved, I got <span class=SpellE>R<sub>w</sub></span>=10.09%.</p>
1721
1722<h2>Step 4. Continued <span class=SpellE>Rietveld</span> refinement – nonstructural
1723parameters </h2>
1724
1725<p class=MsoNormal>In looking over the patterns, the most apparent causes for
1726the difference between the observed data and the calculated patterns depends on
1727the type of data. For example, the 11BM result seems to suffer from broadening
1728issues, namely the observed peak is narrower than the calculated one. That goes
1729back to the fact that NAC is more crystalline than the materials used to
1730calibrate that diffractometer (a mixture of SRM 640c and SRM 676a – Si &amp; Al<sub>2</sub>O<sub>3</sub>,
1731respectively). So it probably would be useful to refine U, V &amp; W in the
1732Instrument Parameters for PWDR 11BM_NAC.fxye; find this in the GSAS-II data
1733tree and check the U, V &amp; W Refine? Boxes.</p>
1734
1735<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1736 id="Picture_x0020_22" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:419.25pt;
1737 height:166.5pt;visibility:visible;mso-wrap-style:square'>
1738 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image041.png"
1739  o:title=""/>
1740</v:shape><![endif]--><![if !vml]><img border=0 width=559 height=222
1741src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
1742v:shapes="Picture_x0020_22"><![endif]></span><span
1743style='mso-spacerun:yes'> </span></p>
1744
1745<p class=MsoNormal>A common problem with Debye-<span class=SpellE>Scherrer</span>
1746data collections is that the sample position is displaced slightly from the
17472&#920; axis. Select the <b style='mso-bidi-font-weight:normal'><span
1748style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1749mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> item for the
175011BM data set.</p>
1751
1752<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1753 id="Picture_x0020_23" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:234pt;
1754 height:382.5pt;visibility:visible;mso-wrap-style:square'>
1755 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image043.png"
1756  o:title=""/>
1757</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=510
1758src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.gif"
1759v:shapes="Picture_x0020_23"><![endif]></span><span
1760style='mso-spacerun:yes'> </span></p>
1761
1762<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1763style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1764mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> for 11BM is 1
1765meter; put <b style='mso-bidi-font-weight:normal'><span style='font-family:
1766"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1767minor-latin'>1000.0</span></b> for that value. The <b style='mso-bidi-font-weight:
1768normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1769minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1770<span class=GramE>parameter</span> can be refined for a short angular scan (we
1771only went to ~32° 2&#920;. To do Sample Y displacement requires a scan covering
1772&gt;90° 2&#920;. Check only 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'>Sample X <span class=SpellE>displ</span>.</span></b>
1775<span class=GramE>box</span>; the <b style='mso-bidi-font-weight:normal'><span
1776style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1777mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b> box was set
1778by default.</p>
1779
1780<p class=MsoNormal>We happened to start with a very good estimate for the NAC
1781and CaF<sub>2</sub> lattice parameters, but we should refine them both anyway.
1782Select each phase in turn from the GSAS-II data tree and set the <b
1783style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1784mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
1785ce</span></b>ll box for each in the General page (shown by default).</p>
1786
1787<p class=MsoNormal>Looking at the two neutron TOF patterns seems to show mostly
1788peak displacement problems in the &#955;=1.066Å one (higher resolution &amp;
1789sharper peaks). We have already selected to refine lattice parameters and the
1790diffractometer constants (<span class=SpellE>difC</span>, etc.) were set from
1791fitting standards (see the Calibration of a TOF powder diffractometer to see
1792how this is done) so all that remains is a thermal expansion effect arising
1793from small difference in data collection temperature between 11BM and POWGEN.
1794The parameters for this are found on the Data tab for each phase. Select NAC
1795from the GSAS-II data tree and select the Data tab. Scroll down until the PWDR
1796PG3_22048.gsa Bank 1 data is visible (you may have to select the show box to
1797see it). Select the D11 box; your window should look like</p>
1798
1799<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1800 id="Picture_x0020_24" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:342.75pt;
1801 height:375pt;visibility:visible;mso-wrap-style:square'>
1802 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image045.png"
1803  o:title=""/>
1804</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
1805src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
1806v:shapes="Picture_x0020_24"><![endif]></span></p>
1807
1808<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
1809
1810<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1811 id="Picture_x0020_25" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:342.75pt;
1812 height:378pt;visibility:visible;mso-wrap-style:square'>
1813 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
1814  o:title=""/>
1815</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=504
1816src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.gif"
1817v:shapes="Picture_x0020_25"><![endif]></span></p>
1818
1819<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
1820style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1821mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
1822from the main GSAS-II data tree menu. The <span class=SpellE>Rietveld</span>
1823refinement on 29 variables will proceed to give significant improvement. My <span
1824class=SpellE>R<sub>w</sub></span> was 8.37% when done. The console shows some
1825useful details on the progress of each refinement cycle.</p>
1826
1827<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1828 id="Picture_x0020_26" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:807.75pt;
1829 height:170.25pt;visibility:visible;mso-wrap-style:square'>
1830 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image049.png"
1831  o:title=""/>
1832</v:shape><![endif]--><![if !vml]><img border=0 width=1077 height=227
1833src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
1834v:shapes="Picture_x0020_26"><![endif]></span></p>
1835
1836<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has
1837essentially leveled out and the Delta is close to zero for the last cycle.
1838Delta is &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span
1839class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the damping
1840used in the least squares. Here some damping was needed (minimum &#955;=10<sup>-5</sup>).
1841Look at the Covariance matrix (item in tree).</p>
1842
1843<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1844 id="_x0000_i1030" type="#_x0000_t75" style='width:525pt;height:450pt;
1845 visibility:visible;mso-wrap-style:square'>
1846 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image051.png"
1847  o:title=""/>
1848</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1849src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.gif"
1850v:shapes="_x0000_i1030"><![endif]></span></p>
1851
1852<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
1853class=SpellE>esds</span> on the diagonal and <span class=SpellE>covariances</span>
1854elsewhere. There are high covariance terms between the U, V &amp; W profile
1855coefficients for the 11BM data and some amongst the various background
1856parameters; this probably necessitated the <span class=SpellE>Levenberg</span>-Marquardt
1857damping. If you closely look at the difference curve for the 11BM data, you’ll
1858see that it isn’t particularly smooth.</p>
1859
1860<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1861 id="Picture_x0020_27" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1862 height:450pt;visibility:visible;mso-wrap-style:square'>
1863 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image053.png"
1864  o:title=""/>
1865</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1866src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
1867v:shapes="Picture_x0020_27"><![endif]></span></p>
1868
1869<p class=MsoNormal>I’ve zoomed in a lot. It might be better to use a background
1870function with more flexibility; select <b style='mso-bidi-font-weight:normal'><span
1871style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1872mso-hansi-theme-font:minor-latin'>Background</span></b> under the <b
1873style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1874mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
187511BM_NAC.fxye Bank 1</span></b> entry in the GSAS-II data tree. Change the <b
1876style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1877mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Background
1878function</span></b> to <b style='mso-bidi-font-weight:normal'><span
1879style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1880mso-hansi-theme-font:minor-latin'>log interpolate</span></b> and set 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'>No. <span
1883class=SpellE>coeff</span>.</span></b> <span class=GramE>to</span> <b
1884style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1885mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>12</span></b>.
1886That will put 12 fixed points with variable magnitude across the 2&#920; range
1887with more of them at low 2&#920;. Repeat <b style='mso-bidi-font-weight:normal'><span
1888style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1889mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the 1<sup>st</sup>
1890histogram will start with a very high residual, but it drops rapidly. Repeat <b
1891style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1892mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
1893to ensure <span class=SpellE>covergence</span>; my residual <span class=SpellE>R<sub>w</sub></span>=8.094%
1894and that x-ray difference curve is much flatter.</p>
1895
1896<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1897 id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1898 height:450pt;visibility:visible;mso-wrap-style:square'>
1899 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image055.png"
1900  o:title=""/>
1901</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1902src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.gif"
1903v:shapes="Picture_x0020_28"><![endif]></span></p>
1904
1905<h2>Step 5. Structure refinement</h2>
1906
1907<p class=MsoNormal>Now that all the nonstructural parameters seem to be dealt
1908with, we can include the crystal structure parameters in the refinement. Select
1909the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1910mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC </span></b>entry
1911from the GSAS-II data tree and choose the <b style='mso-bidi-font-weight:normal'><span
1912style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1913mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab; the Atoms table will be
1914shown.</p>
1915
1916<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1917 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
1918 height:225pt;visibility:visible;mso-wrap-style:square'>
1919 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
1920  o:title=""/>
1921</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1922src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.gif"
1923v:shapes="Picture_x0020_29"><![endif]></span></p>
1924
1925<p class=MsoNormal>To refine parameters double click the <b style='mso-bidi-font-weight:
1926normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1927minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column heading;
1928a Refinement controls popup will show.</p>
1929
1930<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1931 id="Picture_x0020_30" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:259.5pt;
1932 height:252pt;visibility:visible;mso-wrap-style:square'>
1933 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image057.png"
1934  o:title=""/>
1935</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1936src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
1937v:shapes="Picture_x0020_30"><![endif]></span></p>
1938
1939<p class=MsoNormal>Select both <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'>X-coordinates</span></b> and <b
1942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1943mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U-thermal
1944parameters</span></b> and press <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'>OK</span></b>.<span
1947style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
1948positions, GSAS-II will determine the refinement rules for these. The Atoms
1949window will show the selected flags.</p>
1950
1951<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1952 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
1953 height:225pt;visibility:visible;mso-wrap-style:square'>
1954 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image059.png"
1955  o:title=""/>
1956</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1957src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image060.gif"
1958v:shapes="Picture_x0020_31"><![endif]></span></p>
1959
1960<p class=MsoNormal>Do this for <b style='mso-bidi-font-weight:normal'><span
1961style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1962mso-hansi-theme-font:minor-latin'>Phases/CaF2</span></b> although you need not
1963bother setting <b style='mso-bidi-font-weight:normal'><span style='font-family:
1964"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1965minor-latin'>X-coordinates</span></b> as they are fixed in this structure.</p>
1966
1967<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1968style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1969mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure convergence;
1970my <span class=SpellE>R<sub>w</sub></span>=7.707%.</p>
1971
1972<h2>Step 6. Further work</h2>
1973
1974<p class=MsoNormal>You can now add parameters that haven’t been looked at
1975earlier. These include size &amp; <span class=SpellE>mustrain</span> for each
1976phase in each data set. These should be made equivalent as appropriate;
1977otherwise they may take on odd values in some cases. After including them, my
1978residual was <span class=SpellE>R<sub>w</sub></span>=6.613% for 75 parameters
1979and 40243 profile observations.</p>
1980
1981</div>
1982
1983</body>
1984
1985</html>
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