source: Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm @ 1745

Last change on this file since 1745 was 1745, checked in by vondreele, 7 years ago

changes to various tutorials - mostly getting file references correct & removing hyperlinks

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405  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
406  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
407  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
408  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
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410   Name="List Paragraph"/>
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412  <w:LsdException Locked="false" Priority="30" QFormat="true"
413   Name="Intense Quote"/>
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417  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
418  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
419  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
420  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
421  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
422  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
423  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
424  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
425  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
426  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
427  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
428  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
429  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
430  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
431  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
432  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
433  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
434  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
435  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
436  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
437  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
438  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
439  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
440  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
441  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
442  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
443  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
444  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
445  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
446  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
447  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
448  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
449  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
450  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
451  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
452  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
453  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
454  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
455  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
456  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
457  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
458  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
459  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
460  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
461  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
462  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
463  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
464  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
465  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
466  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
467  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
468  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
469  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
470  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
471  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
472  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
473  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
474  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
475  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
476  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
477  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
478  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
479  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
480  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
481  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
482  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
483  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
484  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
485  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
486  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
487  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
488  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
489  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
490  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
491  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
492  <w:LsdException Locked="false" Priority="19" QFormat="true"
493   Name="Subtle Emphasis"/>
494  <w:LsdException Locked="false" Priority="21" QFormat="true"
495   Name="Intense Emphasis"/>
496  <w:LsdException Locked="false" Priority="31" QFormat="true"
497   Name="Subtle Reference"/>
498  <w:LsdException Locked="false" Priority="32" QFormat="true"
499   Name="Intense Reference"/>
500  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
501  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
502   UnhideWhenUsed="true" Name="Bibliography"/>
503  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
504   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
505  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
506  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
507  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
508  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
509  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
510  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
511  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
512  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
513  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
514  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
515  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
516  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
517  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
518  <w:LsdException Locked="false" Priority="46"
519   Name="Grid Table 1 Light Accent 1"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
524  <w:LsdException Locked="false" Priority="51"
525   Name="Grid Table 6 Colorful Accent 1"/>
526  <w:LsdException Locked="false" Priority="52"
527   Name="Grid Table 7 Colorful Accent 1"/>
528  <w:LsdException Locked="false" Priority="46"
529   Name="Grid Table 1 Light Accent 2"/>
530  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
531  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
532  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
533  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
534  <w:LsdException Locked="false" Priority="51"
535   Name="Grid Table 6 Colorful Accent 2"/>
536  <w:LsdException Locked="false" Priority="52"
537   Name="Grid Table 7 Colorful Accent 2"/>
538  <w:LsdException Locked="false" Priority="46"
539   Name="Grid Table 1 Light Accent 3"/>
540  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
541  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
542  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
543  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
544  <w:LsdException Locked="false" Priority="51"
545   Name="Grid Table 6 Colorful Accent 3"/>
546  <w:LsdException Locked="false" Priority="52"
547   Name="Grid Table 7 Colorful Accent 3"/>
548  <w:LsdException Locked="false" Priority="46"
549   Name="Grid Table 1 Light Accent 4"/>
550  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
551  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
552  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
553  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
554  <w:LsdException Locked="false" Priority="51"
555   Name="Grid Table 6 Colorful Accent 4"/>
556  <w:LsdException Locked="false" Priority="52"
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562  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
563  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
564  <w:LsdException Locked="false" Priority="51"
565   Name="Grid Table 6 Colorful Accent 5"/>
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567   Name="Grid Table 7 Colorful Accent 5"/>
568  <w:LsdException Locked="false" Priority="46"
569   Name="Grid Table 1 Light Accent 6"/>
570  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
571  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
572  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
573  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
574  <w:LsdException Locked="false" Priority="51"
575   Name="Grid Table 6 Colorful Accent 6"/>
576  <w:LsdException Locked="false" Priority="52"
577   Name="Grid Table 7 Colorful Accent 6"/>
578  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
579  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
580  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
581  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
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583  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
584  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
585  <w:LsdException Locked="false" Priority="46"
586   Name="List Table 1 Light Accent 1"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
591  <w:LsdException Locked="false" Priority="51"
592   Name="List Table 6 Colorful Accent 1"/>
593  <w:LsdException Locked="false" Priority="52"
594   Name="List Table 7 Colorful Accent 1"/>
595  <w:LsdException Locked="false" Priority="46"
596   Name="List Table 1 Light Accent 2"/>
597  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
598  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
599  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
600  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
601  <w:LsdException Locked="false" Priority="51"
602   Name="List Table 6 Colorful Accent 2"/>
603  <w:LsdException Locked="false" Priority="52"
604   Name="List Table 7 Colorful Accent 2"/>
605  <w:LsdException Locked="false" Priority="46"
606   Name="List Table 1 Light Accent 3"/>
607  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
608  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
609  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
610  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
611  <w:LsdException Locked="false" Priority="51"
612   Name="List Table 6 Colorful Accent 3"/>
613  <w:LsdException Locked="false" Priority="52"
614   Name="List Table 7 Colorful Accent 3"/>
615  <w:LsdException Locked="false" Priority="46"
616   Name="List Table 1 Light Accent 4"/>
617  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
618  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
619  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
620  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
621  <w:LsdException Locked="false" Priority="51"
622   Name="List Table 6 Colorful Accent 4"/>
623  <w:LsdException Locked="false" Priority="52"
624   Name="List Table 7 Colorful Accent 4"/>
625  <w:LsdException Locked="false" Priority="46"
626   Name="List Table 1 Light Accent 5"/>
627  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
628  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
629  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
630  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
631  <w:LsdException Locked="false" Priority="51"
632   Name="List Table 6 Colorful Accent 5"/>
633  <w:LsdException Locked="false" Priority="52"
634   Name="List Table 7 Colorful Accent 5"/>
635  <w:LsdException Locked="false" Priority="46"
636   Name="List Table 1 Light Accent 6"/>
637  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
638  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
639  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
640  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
641  <w:LsdException Locked="false" Priority="51"
642   Name="List Table 6 Colorful Accent 6"/>
643  <w:LsdException Locked="false" Priority="52"
644   Name="List Table 7 Colorful Accent 6"/>
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1159
1160<div class=WordSection1>
1161
1162<h1><span style='mso-fareast-font-family:"Times New Roman"'>Combined XN
1163Rietveld refinement with TOF data in GSAS-II<o:p></o:p></span></h1>
1164
1165<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
1166
1167<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
1168structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
1169from powder diffraction data collected at both APS and at the SNS both at room
1170temperature. The data consists of one x-ray powder pattern collected on 11BM at
1171&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
1172(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
1173of the starting materials (CaF<sub>2</sub>). NAC gives a very sharp diffraction
1174pattern (sharper than SRM 660b) and thus can be used as a secondary standard
1175(cubic I2<sub>1</sub>3, a~10.25Å). If you have not done so already, start
1176GSAS-II.</p>
1177
1178<h2>Step 1. Import the phases</h2>
1179
1180<p class=MsoNormal>There are many ways to enter phase information into GSAS-II.
1181Here we will simply extract it from an old GSAS .EXP file. To begin do <b
1182style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1183mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Phase/from
1184GSAS .EXP file</span></b> from the main GSAS-II data tree menu; a file dialog
1185box will appear. Find the file <b style='mso-bidi-font-weight:normal'><span
1186style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1187mso-hansi-theme-font:minor-latin'>exercises/TOF-CW Joint
1188Refinement/NAC-2015A.EXP</span></b>, select it and press <b style='mso-bidi-font-weight:
1189normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1190minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>. A popup window
1191asking <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1192mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
1193file you want<span class=GramE>?<span style='font-family:"Times New Roman",serif;
1194font-weight:normal'>;</span></span></span></b> it should obviously look like
1195the right stuff so press <b style='mso-bidi-font-weight:normal'><span
1196style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1197mso-hansi-theme-font:minor-latin'>Yes</span></b>. Select <b style='mso-bidi-font-weight:
1198normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1199minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> from the <b
1200style='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 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 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 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 <b style='mso-bidi-font-weight:normal'><span style='font-family:
1287"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1288minor-latin'>exercises/TOF-CW Joint Refinement/11BM_NAC.fxye</span></b> and
1289press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1290mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1291Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1292mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1293on the <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1294style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1295mso-hansi-theme-font:minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:
1296normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1297minor-latin;mso-hansi-theme-font:minor-latin'> this the file you want?</span></b>
1298<span class=GramE>popup</span> window. A new file dialog box will appear
1299wanting the name of the corresponding instrument parameter file; select <b
1300style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1301mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>11bm_gsas.prm</span></b>
1302and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1303mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1304After a pause, the powder pattern will be shown on the plot and a popup window <b
1305style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1306mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1307phase(s)</span></b> will appear. Select both <b style='mso-bidi-font-weight:
1308normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1309minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> and <b
1310style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1311mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1312to connect them both to this data and press <b style='mso-bidi-font-weight:
1313normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1314minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1315style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1316mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1317from the GSAS-II data tree under the PWDR 11BM entry; a small data window will
1318appear</p>
1319
1320<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1321 id="Picture_x0020_4" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:225pt;
1322 height:195pt;visibility:visible;mso-wrap-style:square'>
1323 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image007.png"
1324  o:title=""/>
1325</v:shape><![endif]--><![if !vml]><img width=300 height=260
1326src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image008.gif"
1327v:shapes="Picture_x0020_4"><![endif]></span></p>
1328
1329<p class=MsoNormal>Change the <span class=SpellE><b style='mso-bidi-font-weight:
1330normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1331minor-latin;mso-hansi-theme-font:minor-latin'>Tmin</span></b></span><b
1332style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1333mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> changed</span></b>
1334to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1335mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b>
1336and pick a clear spot in the pattern (zoom in beforehand) somewhere around
13372&#920;=32°. Use the right mouse button with the cursor on a data point to do
1338this. A vertical red dashed line will appear where the upper limit is set. All
1339zoom buttons must be off to do this pick.</p>
1340
1341<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1342 id="Picture_x0020_5" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:525pt;
1343 height:450pt;visibility:visible;mso-wrap-style:square'>
1344 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image009.png"
1345  o:title=""/>
1346</v:shape><![endif]--><![if !vml]><img width=700 height=600
1347src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image010.gif"
1348v:shapes="Picture_x0020_5"><![endif]></span></p>
1349
1350<p class=MsoNormal>My pick is shown and the Limits window is something like</p>
1351
1352<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1353 id="Picture_x0020_6" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:225pt;
1354 height:195pt;visibility:visible;mso-wrap-style:square'>
1355 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image011.png"
1356  o:title=""/>
1357</v:shape><![endif]--><![if !vml]><img width=300 height=260
1358src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image012.gif"
1359v:shapes="Picture_x0020_6"><![endif]></span></p>
1360
1361<p class=MsoNormal>Now we’ll import the 1<sup>st</sup> TOF powder pattern; do
1362the same <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1363mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>
1364command as above and <b style='mso-bidi-font-weight:normal'><span
1365style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1366mso-hansi-theme-font:minor-latin'>pick PG_22048.gsa</span></b>. The <b
1367style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this<span
1369class=GramE>..</span> </span></b><span class=GramE>window</span> will show</p>
1370
1371<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1372 id="Picture_x0020_7" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:5in;
1373 height:198pt;visibility:visible;mso-wrap-style:square'>
1374 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image013.png"
1375  o:title=""/>
1376</v:shape><![endif]--><![if !vml]><img width=480 height=264
1377src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image014.gif"
1378v:shapes="Picture_x0020_7"><![endif]></span></p>
1379
1380<p class=MsoNormal>Note that this is the 1.066A time frame. Press <span
1381class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1382"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1383minor-latin'>Yes</span></b></span>; the instrument parameter file dialog box
1384will appear but nothing seems suitable.</p>
1385
1386<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1387 id="Picture_x0020_8" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:582pt;
1388 height:438pt;visibility:visible;mso-wrap-style:square'>
1389 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image015.png"
1390  o:title=""/>
1391</v:shape><![endif]--><![if !vml]><img width=776 height=584
1392src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image016.gif"
1393v:shapes="Picture_x0020_8"><![endif]></span></p>
1394
1395<p class=MsoNormal>Select from the <b style='mso-bidi-font-weight:normal'><span
1396style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1397mso-hansi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file</span></b>
1398pull down the next entry, <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-II <span class=SpellE>iparm</span> file
1401(*.<span class=SpellE>instparm</span>)</span></b>; the file dialog box will
1402show two new &amp; different <span class=SpellE>instparm</span> files. </p>
1403
1404<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1405 id="Picture_x0020_9" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:582pt;
1406 height:438pt;visibility:visible;mso-wrap-style:square'>
1407 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image017.png"
1408  o:title=""/>
1409</v:shape><![endif]--><![if !vml]><img width=776 height=584
1410src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image018.gif"
1411v:shapes="Picture_x0020_9"><![endif]></span></p>
1412
1413<p class=MsoNormal>Select the <span style='font-family:"Calibri",sans-serif;
1414mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1066</span>
1415one (for the 1.066A frame) and press <b style='mso-bidi-font-weight:normal'><span
1416style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1417mso-hansi-theme-font:minor-latin'>Open</span></b>. Again you will see the <b
1418style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1419mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1420phase(s)</span></b> popup; select both phases and press <b style='mso-bidi-font-weight:
1421normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1422minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1423style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1424mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>;
1425a small Data window will appear</p>
1426
1427<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1428 id="Picture_x0020_10" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:225pt;
1429 height:195pt;visibility:visible;mso-wrap-style:square'>
1430 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image019.png"
1431  o:title=""/>
1432</v:shape><![endif]--><![if !vml]><img width=300 height=260
1433src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image020.gif"
1434v:shapes="Picture_x0020_10"><![endif]></span></p>
1435
1436<p class=MsoNormal>And the plot will show two vertical dashed lines. The upper
1437one is ok where it is but the lower one must be moved to a more reasonable
1438place. Zoom in on the low TOF end of the data. Find a place where there are
1439still peaks and put the lower limit into a convenient gap. I chose a point
1440where d~0.52A.</p>
1441
1442<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1443 id="Picture_x0020_11" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
1444 height:450pt;visibility:visible;mso-wrap-style:square'>
1445 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image021.png"
1446  o:title=""/>
1447</v:shape><![endif]--><![if !vml]><img width=700 height=600
1448src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image022.gif"
1449v:shapes="Picture_x0020_11"><![endif]></span></p>
1450
1451<p class=MsoNormal>Finally, we’ll now load the third data set. <b
1452style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1453mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Do
1454Import/Powder data…</span></b> as before and select <b style='mso-bidi-font-weight:
1455normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1456minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049.gsa</span></b>. Press <b
1457style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1458mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>
1459and note that this data is from the 2.665A frame. Again you’ll have to select <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'>GSAS-II <span
1462class=SpellE>iparm</span> file (*.<span class=SpellE>instparm</span>) </span></b>from
1463the pulldown; pick the <b style='mso-bidi-font-weight:normal'><span
1464style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1465mso-hansi-theme-font:minor-latin'>POWGEN_2665.instprm</span></b> file and press
1466<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1467mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1468Again you will see the <b style='mso-bidi-font-weight:normal'><span
1469style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1470mso-hansi-theme-font:minor-latin'>Add to phase(s)</span></b> popup; select both
1471phases and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1472"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1473minor-latin'>OK</span></b>. As this is the longer d-spacing portion of the
1474pattern, peaks are clearly visible over the entire range of TOF so we need not
1475change the limits. This finishes the import portion of the exercise and is a
1476good time to save the project; do <b style='mso-bidi-font-weight:normal'><span
1477style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1478mso-hansi-theme-font:minor-latin'>File/save as…</span></b> from the main
1479GSAS-II data tree menu. I named it <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'>NX on NAC</span></b>.</p>
1482
1483<h2>Step 3. Initial Rietveld refinement</h2>
1484
1485<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
1486background and the histogram scale factors are automatically set for
1487refinement. Select <b style='mso-bidi-font-weight:normal'><span
1488style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1489mso-hansi-theme-font:minor-latin'>Controls</span></b> from the GSAS-II data
1490tree</p>
1491
1492<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1493 id="Picture_x0020_21" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:330.75pt;
1494 height:153.75pt;visibility:visible;mso-wrap-style:square'>
1495 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image023.png"
1496  o:title=""/>
1497</v:shape><![endif]--><![if !vml]><img width=441 height=205
1498src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image024.gif"
1499v:shapes="Picture_x0020_21"><![endif]></span></p>
1500
1501<p class=MsoNormal>These defaults are ok so do <b style='mso-bidi-font-weight:
1502normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1503minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. A
1504progress bar will appear that tracks the residuals for each data set; finally a
1505result popup will show the overall <span class=SpellE>Rw</span> (I got 51%).
1506Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1507mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>
1508to load the results. The fit to the x-ray data is quite poor; a zoom in that
1509shows a NAC and a CaF<sub>2</sub> peak shows the major problem namely the
1510relative amounts of each are wrong. The NAC peaks also appear to be sharper
1511than what is calculated.</p>
1512
1513<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1514 id="Picture_x0020_13" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1515 height:450pt;visibility:visible;mso-wrap-style:square'>
1516 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image025.png"
1517  o:title=""/>
1518</v:shape><![endif]--><![if !vml]><img width=700 height=600
1519src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image026.gif"
1520v:shapes="Picture_x0020_13"><![endif]></span></p>
1521
1522<p class=MsoNormal>The neutron patterns have a similar problem and the 1<sup>st</sup>
1523one could use more background terms. Go to the <b style='mso-bidi-font-weight:
1524normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1525minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b> item under <b
1526style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1527mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1528PG3_22048.gsa Bank 1</span></b> and change the <b style='mso-bidi-font-weight:
1529normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1530minor-latin;mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1531<span class=GramE>to</span> <b style='mso-bidi-font-weight:normal'><span
1532style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1533mso-hansi-theme-font:minor-latin'>6</span></b>. Do the same for the other
1534neutron pattern. Next go to the <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'>Phases/NAC</span></b> in the GSASII data tree
1537and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1538"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1539minor-latin'>Data</span></b> tab in the Phase Data window.</p>
1540
1541<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1542 id="Picture_x0020_32" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
1543 height:375pt;visibility:visible;mso-wrap-style:square'>
1544 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image027.png"
1545  o:title=""/>
1546</v:shape><![endif]--><![if !vml]><img width=457 height=500
1547src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
1548v:shapes="Picture_x0020_32"><![endif]></span></p>
1549
1550<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1551
1552<p class=MsoNormal>This contains a number of nonstructural parameters of
1553interest for the NAC phase as seen in the 11BM powder pattern. These include
1554Phase fraction, size and strain parameters as well as preferred orientation and
1555macroscopic strain parameters perhaps associated with thermal expansion. There
1556are similar sets of these parameters for NAC in the two neutron TOF patters and
1557for CaF<sub>2</sub> in all three patterns. The default values are normally
1558reasonable starting points for a refinement; however the extreme sharpness of
1559the 11BM NAC peaks suggest that the <span class=SpellE><b style='mso-bidi-font-weight:
1560normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1561minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> value
1562is too high; change it to <b style='mso-bidi-font-weight:normal'><span
1563style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1564mso-hansi-theme-font:minor-latin'>100.0</span></b>; we will probably not refine
1565it. Then select the <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'>Phase fraction</span></b> check box so it will
1568be refined. We want these values and refinement flags to be used for the two
1569neutron TOF patterns as well. Press the <b style='mso-bidi-font-weight:normal'><span
1570style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1571mso-hansi-theme-font:minor-latin'>Copy?</span></b> <span class=GramE>button</span>;
1572a popup box will allow you to select the data sets to be copied to. <b
1573style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1574mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Set <span
1575class=GramE>All</span></span></b> of them and press <b style='mso-bidi-font-weight:
1576normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1577minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>; this will copy the
1578values and refinement flags to the other two histograms.</p>
1579
1580<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
1581mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span>
1582phase from the data tree; the <b style='mso-bidi-font-weight:normal'><span
1583style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1584mso-hansi-theme-font:minor-latin'>Data</span></b> page will be repainted.
1585Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1586"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1587minor-latin'>Show</span></b> box for the <b style='mso-bidi-font-weight:normal'><span
1588style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1589mso-hansi-theme-font:minor-latin'>PWDR 11BM…</span></b> data set and only check
1590the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1591mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase
1592fraction</span></b> box. The default values are ok in this case. Then press the
1593<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'>Copy flags?</span></b>
1595<span class=GramE>button</span>. This only copies the refinement flags and
1596model choices, and is useful if you don’t want to copy the values.</p>
1597
1598<p class=MsoNormal>Now the set of parameters include some background
1599coefficients and 9 scale factors for two phases in three histograms (powder
1600patterns) which is 3 too many for refinement (a singular matrix would result).
1601We need to provide 3 constraints to reduce this. Select the <b
1602style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1603mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
1604item from the GSAS-II data tree; an empty tabbed window is displayed.</p>
1605
1606<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1607 id="Picture_x0020_16" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:225pt;
1608 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1609 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image029.png"
1610  o:title=""/>
1611</v:shape><![endif]--><![if !vml]><img width=300 height=470
1612src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.gif"
1613v:shapes="Picture_x0020_16"><![endif]></span></p>
1614
1615<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1616style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1617mso-hansi-theme-font:minor-latin'>Histogram/Phase constraint</span></b> tab;
1618the window is still empty. What we want to do is constrain the sum of the NAC
1619and CaF2 phase fractions to be one for each histogram. GSAS-II will apply these
1620constraints to the values during the refinement; unlike in older programs
1621(GSAS, TOPAS &amp; FULLPROF) we do not need to preset the values. To begin do <b
1622style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1623mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Add
1624constraint</span></b> from the Constraints menu; a popup window will appear</p>
1625
1626<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1627 id="Picture_x0020_17" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468.75pt;
1628 height:300pt;visibility:visible;mso-wrap-style:square'>
1629 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image031.png"
1630  o:title=""/>
1631</v:shape><![endif]--><![if !vml]><img width=625 height=400
1632src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
1633v:shapes="Picture_x0020_17"><![endif]></span></p>
1634
1635<p class=MsoNormal>All the possible phase/histogram variables are listed. The
1636prefix to each name indicates the phase (p) and histogram (h) for that
1637parameter as p<span class=GramE>:h:name</span>. The phase and histogram
1638numbering begin with zero. The text following the name identifies the
1639particular phase and histogram for each parameter along with a short
1640description. Here we want the phase fraction for NAC in the 11BM data set (<b
1641style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:0<span
1643class=GramE>:Scale</span></span></b>); select it and press <b style='mso-bidi-font-weight:
1644normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1645minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window
1646will appear with all the parameters that could be constrained to the 1<sup>st</sup>
1647one chosen, here only Scale parameters</p>
1648
1649<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1650 id="Picture_x0020_18" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
1651 height:300pt;visibility:visible;mso-wrap-style:square'>
1652 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image033.png"
1653  o:title=""/>
1654</v:shape><![endif]--><![if !vml]><img width=625 height=400
1655src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.gif"
1656v:shapes="Picture_x0020_18"><![endif]></span><span
1657style='mso-spacerun:yes'> </span></p>
1658
1659<p class=MsoNormal>Here you can select one or more parameters to form the
1660constraint. In this case we only want 0:0<span class=GramE>:Scale</span> and
16611:0:Scale so that the two phase fractions are constrained just for the 11BM
1662data. Select (check box) for <b style='mso-bidi-font-weight:normal'><span
1663style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1664mso-hansi-theme-font:minor-latin'>1:0<span class=GramE>:Scale</span></span></b>
1665and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1666mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1667The constraint will be shown on the Constraints window</p>
1668
1669<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1670 id="Picture_x0020_19" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:303.75pt;
1671 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1672 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image035.png"
1673  o:title=""/>
1674</v:shape><![endif]--><![if !vml]><img width=405 height=470
1675src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
1676v:shapes="Picture_x0020_19"><![endif]></span></p>
1677
1678<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
1679You can edit the constraint changing multipliers and sum if need be, but that
1680is not needed here. Now repeat the process for each of the neutron TOF
1681histograms; constrain <b style='mso-bidi-font-weight:normal'><span
1682style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1683mso-hansi-theme-font:minor-latin'>0:1<span class=GramE>:Scale</span></span></b>
1684and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:1:Scale</span></b>
1686for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1687mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22048</span></b>
1688data and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1689mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:2:Scale</span></b>
1690and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:2:Scale</span></b>
1692for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049</span></b>
1694data. When done your Constraint page should look like.</p>
1695
1696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1697 id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:303.75pt;
1698 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1699 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image037.png"
1700  o:title=""/>
1701</v:shape><![endif]--><![if !vml]><img width=405 height=470
1702src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
1703v:shapes="Picture_x0020_20"><![endif]></span></p>
1704
1705<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
1706style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1707mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the result is
1708much improved, I got <span class=SpellE>R<sub>w</sub></span>=10.09%.</p>
1709
1710<h2>Step 4. Continued Rietveld refinement – nonstructural parameters </h2>
1711
1712<p class=MsoNormal>In looking over the patterns, the most apparent causes for
1713the difference between the observed data and the calculated patterns depends on
1714the type of data. For example, the 11BM result seems to suffer from broadening
1715issues, namely the observed peak is narrower than the calculated one. That goes
1716back to the fact that NAC is more crystalline than the materials used to
1717calibrate that diffractometer (a mixture of SRM 640c and SRM 676a – Si &amp; Al<sub>2</sub>O<sub>3</sub>,
1718respectively). So it probably would be useful to refine U, V &amp; W in the
1719Instrument Parameters for PWDR 11BM_NAC.fxye; find this in the GSAS-II data
1720tree and check the <b style='mso-bidi-font-weight:normal'><span
1721style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1722mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
1723normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1724minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b> &amp; <b
1725style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1726mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W Refine?</span></b>
1727<span class=GramE>boxes</span>.</p>
1728
1729<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1730 id="Picture_x0020_22" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:419.25pt;
1731 height:166.5pt;visibility:visible;mso-wrap-style:square'>
1732 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image039.png"
1733  o:title=""/>
1734</v:shape><![endif]--><![if !vml]><img width=559 height=222
1735src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.gif"
1736v:shapes="Picture_x0020_22"><![endif]></span><span
1737style='mso-spacerun:yes'> </span></p>
1738
1739<p class=MsoNormal>A common problem with Debye-<span class=SpellE>Scherrer</span>
1740data collections is that the sample position is displaced slightly from the
17412&#920; axis. Select the <b style='mso-bidi-font-weight:normal'><span
1742style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1743mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> item for the
174411BM data set.</p>
1745
1746<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1747 id="Picture_x0020_23" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:234pt;
1748 height:382.5pt;visibility:visible;mso-wrap-style:square'>
1749 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image041.png"
1750  o:title=""/>
1751</v:shape><![endif]--><![if !vml]><img width=312 height=510
1752src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
1753v:shapes="Picture_x0020_23"><![endif]></span><span
1754style='mso-spacerun:yes'> </span></p>
1755
1756<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1758mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> for 11BM is 1
1759meter; put <b style='mso-bidi-font-weight:normal'><span style='font-family:
1760"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1761minor-latin'>1000.0</span></b> for that value. The <b style='mso-bidi-font-weight:
1762normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1763minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1764<span class=GramE>parameter</span> can be refined for a short angular scan (we
1765only went to ~32° 2&#920;. To do Sample Y displacement requires a scan covering
1766&gt;90° 2&#920;. Check only the <b style='mso-bidi-font-weight:normal'><span
1767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1768mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1769<span class=GramE>box</span>; 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'>Histogram scale factor</span></b> box was set
1772by default.</p>
1773
1774<p class=MsoNormal>We happened to start with a very good estimate for the NAC
1775and CaF<sub>2</sub> lattice parameters, but we should refine them both anyway.
1776Select each phase in turn from the GSAS-II data tree and set the <b
1777style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1778mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
1779ce</span></b>ll box for each in the General page (shown by default).</p>
1780
1781<p class=MsoNormal>Looking at the two neutron TOF patterns seems to show mostly
1782peak displacement problems in the &#955;=1.066Å one (higher resolution &amp;
1783sharper peaks). We have already selected to refine lattice parameters and the
1784diffractometer constants (<span class=SpellE>difC</span>, etc.) were set from
1785fitting standards (see the Calibration of a TOF powder diffractometer to see
1786how this is done) so all that remains is a thermal expansion effect arising
1787from small difference in data collection temperature between 11BM and POWGEN.
1788The parameters for this are found on the Data tab for each phase. Select <b
1789style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1790mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b>
1791from the GSAS-II data tree and select the <b style='mso-bidi-font-weight:normal'><span
1792style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1793mso-hansi-theme-font:minor-latin'>Data</span></b> tab. Select the <b
1794style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1795mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1796PG3_22048.gsa Bank 1</span></b> data. Select the <b style='mso-bidi-font-weight:
1797normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1798minor-latin;mso-hansi-theme-font:minor-latin'>D11</span></b> box; your window
1799should look like</p>
1800
1801<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1802 id="Picture_x0020_33" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:342.75pt;
1803 height:375pt;visibility:visible;mso-wrap-style:square'>
1804 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image043.png"
1805  o:title=""/>
1806</v:shape><![endif]--><![if !vml]><img width=457 height=500
1807src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.gif"
1808v:shapes="Picture_x0020_33"><![endif]></span></p>
1809
1810<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
1811
1812<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1813 id="Picture_x0020_34" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:342.75pt;
1814 height:375pt;visibility:visible;mso-wrap-style:square'>
1815 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image045.png"
1816  o:title=""/>
1817</v:shape><![endif]--><![if !vml]><img width=457 height=500
1818src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
1819v:shapes="Picture_x0020_34"><![endif]></span></p>
1820
1821<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
1822style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1823mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
1824from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables
1825will proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
1826was 8.37% when done. The console shows some useful details on the progress of
1827each refinement cycle.</p>
1828
1829<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1830 id="Picture_x0020_24" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:807.75pt;
1831 height:170.25pt;visibility:visible;mso-wrap-style:square'>
1832 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
1833  o:title=""/>
1834</v:shape><![endif]--><![if !vml]><img width=1077 height=227
1835src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.gif"
1836v:shapes="Picture_x0020_24"><![endif]></span></p>
1837
1838<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has essentially
1839leveled out and the Delta is close to zero for the last cycle. Delta is
1840&#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span class=SpellE>Levenberg</span>-Marquardt
1841&#955; value; an indication of the damping used in the least squares. Here some
1842damping was needed (minimum &#955;=10<sup>-5</sup>). Look at the Covariance
1843matrix (item in tree).</p>
1844
1845<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1846 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1847 height:450pt;visibility:visible;mso-wrap-style:square'>
1848 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image049.png"
1849  o:title=""/>
1850</v:shape><![endif]--><![if !vml]><img width=700 height=600
1851src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
1852v:shapes="Picture_x0020_26"><![endif]></span></p>
1853
1854<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
1855class=SpellE>esds</span> on the diagonal and <span class=SpellE>covariances</span>
1856elsewhere. There are high covariance terms between the U, V &amp; W profile
1857coefficients for the 11BM data and some amongst the various background
1858parameters; this probably necessitated the <span class=SpellE>Levenberg</span>-Marquardt
1859damping. If you closely look at the difference curve for the 11BM data, you’ll
1860see that it isn’t particularly smooth.</p>
1861
1862<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1863 id="Picture_x0020_27" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1864 height:450pt;visibility:visible;mso-wrap-style:square'>
1865 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image051.png"
1866  o:title=""/>
1867</v:shape><![endif]--><![if !vml]><img width=700 height=600
1868src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.gif"
1869v:shapes="Picture_x0020_27"><![endif]></span></p>
1870
1871<p class=MsoNormal>I’ve zoomed in a lot. It might be better to use a background
1872function with more flexibility; select <b style='mso-bidi-font-weight:normal'><span
1873style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1874mso-hansi-theme-font:minor-latin'>Background</span></b> under the <b
1875style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1876mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
187711BM_NAC.fxye Bank 1</span></b> entry in the GSAS-II data tree. Change 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'>Background
1880function</span></b> to <b style='mso-bidi-font-weight:normal'><span
1881style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1882mso-hansi-theme-font:minor-latin'>log interpolate</span></b> and set the <b
1883style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1884mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
1885class=SpellE>coeff</span>.</span></b> <span class=GramE>to</span> <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'>12</span></b>.
1888That will put 12 fixed points with variable magnitude across the 2&#920; range
1889with more of them at low 2&#920;. Repeat <b style='mso-bidi-font-weight:normal'><span
1890style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1891mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the 1<sup>st</sup>
1892histogram will start with a very high residual, but it drops rapidly. Repeat <b
1893style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1894mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
1895to ensure convergence; my residual <span class=SpellE>R<sub>w</sub></span>=8.094%
1896and that x-ray difference curve is much flatter.</p>
1897
1898<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1899 id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1900 height:450pt;visibility:visible;mso-wrap-style:square'>
1901 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image053.png"
1902  o:title=""/>
1903</v:shape><![endif]--><![if !vml]><img width=700 height=600
1904src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
1905v:shapes="Picture_x0020_28"><![endif]></span></p>
1906
1907<h2>Step 5. Structure refinement</h2>
1908
1909<p class=MsoNormal>Now that all the nonstructural parameters seem to be dealt
1910with, we can include the crystal structure parameters in the refinement. Select
1911the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1912mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC </span></b>entry
1913from the GSAS-II data tree and choose the <b style='mso-bidi-font-weight:normal'><span
1914style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1915mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab; the Atoms table will be
1916shown.</p>
1917
1918<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1919 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
1920 height:225pt;visibility:visible;mso-wrap-style:square'>
1921 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
1922  o:title=""/>
1923</v:shape><![endif]--><![if !vml]><img width=700 height=300
1924src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.gif"
1925v:shapes="Picture_x0020_29"><![endif]></span></p>
1926
1927<p class=MsoNormal>To refine parameters double click the <b style='mso-bidi-font-weight:
1928normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1929minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column heading;
1930a Refinement controls popup will show.</p>
1931
1932<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1933 id="Picture_x0020_30" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:259.5pt;
1934 height:252pt;visibility:visible;mso-wrap-style:square'>
1935 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image055.png"
1936  o:title=""/>
1937</v:shape><![endif]--><![if !vml]><img width=346 height=336
1938src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.gif"
1939v:shapes="Picture_x0020_30"><![endif]></span></p>
1940
1941<p class=MsoNormal>Select both <b style='mso-bidi-font-weight:normal'><span
1942style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1943mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> and <b
1944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U-thermal
1946parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
1947style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1948mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
1949style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
1950positions, GSAS-II will determine the refinement rules for these. The Atoms
1951window will show the selected flags.</p>
1952
1953<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1954 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
1955 height:225pt;visibility:visible;mso-wrap-style:square'>
1956 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image057.png"
1957  o:title=""/>
1958</v:shape><![endif]--><![if !vml]><img width=700 height=300
1959src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
1960v:shapes="Picture_x0020_31"><![endif]></span></p>
1961
1962<p class=MsoNormal>Do this for <b style='mso-bidi-font-weight:normal'><span
1963style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1964mso-hansi-theme-font:minor-latin'>Phases/CaF2</span></b> although you need not
1965bother setting <b style='mso-bidi-font-weight:normal'><span style='font-family:
1966"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1967minor-latin'>X-coordinates</span></b> as they are fixed in this structure.</p>
1968
1969<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1970style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1971mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure
1972convergence; my <span class=SpellE>R<sub>w</sub></span>=7.707%.</p>
1973
1974<h2>Step 6. Further work</h2>
1975
1976<p class=MsoNormal>You can now add parameters that haven’t been looked at
1977earlier. These include size &amp; <span class=SpellE>mustrain</span> for each
1978phase in each data set. These should be made equivalent as appropriate;
1979otherwise they may take on odd values in some cases. After including them, my
1980residual was <span class=SpellE>R<sub>w</sub></span>=6.613% for 75 parameters
1981and 40243 profile observations.</p>
1982
1983</div>
1984
1985</body>
1986
1987</html>
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