source: Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm @ 2390

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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"/>
410  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
411  <w:LsdException Locked="false" Priority="30" QFormat="true"
412   Name="Intense Quote"/>
413  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
414  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
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"/>
559  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
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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1171
1172<div class=WordSection1>
1173
1174<h1><span style='mso-fareast-font-family:"Times New Roman"'>Combined XN
1175Rietveld refinement with TOF data in GSAS-II<o:p></o:p></span></h1>
1176
1177<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
1178
1179<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
1180structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
1181from powder diffraction data collected at both APS and at the SNS both at room temperature.
1182The data consists of one x-ray powder pattern collected on 11BM at
1183&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
1184(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
1185of the starting materials (CaF<sub>2</sub>). NAC gives a very sharp diffraction
1186pattern (sharper than SRM 660b) and thus can be used as a secondary standard
1187(cubic I2<sub>1</sub>3, a~10.25Å). If you have not done so already, start
1188GSAS-II.</p>
1189
1190<h2>Step 1. Import the phases</h2>
1191
1192<p class=MsoNormal>There are many ways to enter phase information into GSAS-II.
1193Here we will simply extract it from an old GSAS .EXP file. To begin do <b
1194style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1195mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Phase/from
1196GSAS .EXP file</span></b> from the main GSAS-II data tree menu; a file dialog
1197box will appear. Find the file <b style='mso-bidi-font-weight:normal'><span
1198style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1199mso-hansi-theme-font:minor-latin'>TOF-CW Joint Refinement/data/NAC-2015A.EXP</span></b>,
1200select it and press <b style='mso-bidi-font-weight:normal'><span
1201style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1202mso-hansi-theme-font:minor-latin'>Open</span></b>. A popup window asking <b
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1204mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
1205file you <span class=GramE>want?<span style='font-family:"Times New Roman",serif;
1206font-weight:normal'>;</span></span></span></b> it should obviously look like
1207the right stuff so press <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'>Yes</span></b>. Select <b style='mso-bidi-font-weight:
1210normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1211minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> from the <b
1212style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1213mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1214data</span></b> popup and use the name <b style='mso-bidi-font-weight:normal'><span
1215style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1216mso-hansi-theme-font:minor-latin'>NAC</span></b> offered in the <b
1217style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1218mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit phase
1219name</span></b> popup. After pressing <b style='mso-bidi-font-weight:normal'><span
1220style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1221mso-hansi-theme-font:minor-latin'>OK</span></b>, the General page will appear
1222on the Phase Data for NAC window</p>
1223
1224<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1225 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1226 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1227 <v:stroke joinstyle="miter"/>
1228 <v:formulas>
1229  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1230  <v:f eqn="sum @0 1 0"/>
1231  <v:f eqn="sum 0 0 @1"/>
1232  <v:f eqn="prod @2 1 2"/>
1233  <v:f eqn="prod @3 21600 pixelWidth"/>
1234  <v:f eqn="prod @3 21600 pixelHeight"/>
1235  <v:f eqn="sum @0 0 1"/>
1236  <v:f eqn="prod @6 1 2"/>
1237  <v:f eqn="prod @7 21600 pixelWidth"/>
1238  <v:f eqn="sum @8 21600 0"/>
1239  <v:f eqn="prod @7 21600 pixelHeight"/>
1240  <v:f eqn="sum @10 21600 0"/>
1241 </v:formulas>
1242 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1243 <o:lock v:ext="edit" aspectratio="t"/>
1244</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1054" type="#_x0000_t75"
1245 style='width:487.5pt;height:375pt;visibility:visible;mso-wrap-style:square'>
1246 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image001.png"
1247  o:title=""/>
1248</v:shape><![endif]--><![if !vml]><img width=650 height=500
1249src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image059.gif"
1250v:shapes="Picture_x0020_1"><![endif]></span></p>
1251
1252<p class=MsoNormal>Now repeat the process (start with <b style='mso-bidi-font-weight:
1253normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1254minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>…) except select
1255<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1256mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1257from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1258mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
1259data</span></b> popup. Use the offered <b style='mso-bidi-font-weight:normal'><span
1260style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1261mso-hansi-theme-font:minor-latin'>CaF2</span></b> for the name and press <b
1262style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1263mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>;
1264the General page for Phase Data for CaF2 will be shown.</p>
1265
1266<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1267 id="Picture_x0020_2" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:487.5pt;
1268 height:375pt;visibility:visible;mso-wrap-style:square'>
1269 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image003.png"
1270  o:title=""/>
1271</v:shape><![endif]--><![if !vml]><img width=650 height=500
1272src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image060.gif"
1273v:shapes="Picture_x0020_2"><![endif]></span></p>
1274
1275<p class=MsoNormal>You can look at the various tabs to see what was extracted
1276from the .EXP file. For example, NAC should have anisotropic thermal
1277parameters.</p>
1278
1279<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1280 id="Picture_x0020_12" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:525pt;
1281 height:225pt;visibility:visible;mso-wrap-style:square'>
1282 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
1283  o:title=""/>
1284</v:shape><![endif]--><![if !vml]><img width=700 height=300
1285src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image061.gif"
1286v:shapes="Picture_x0020_12"><![endif]></span></p>
1287
1288<h2>Step 2. Import the data and set limits</h2>
1289
1290<p class=MsoNormal>There are three different data sets to be imported for this
1291exercise. As they have different instrument parameter sets (more about this in
1292a bit), they have to be imported one at a time. Multiple data files using the
1293same instrument parameter file may be loaded together into GSAS-II. We will
1294begin with the x-ray data; do <b style='mso-bidi-font-weight:normal'><span
1295style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1296mso-hansi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data file
1297</span></b>from the main GSAS-II data tree menu. Again a file dialog box will
1298appear; select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1299"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1300minor-latin'>TOF-CW Joint Refinement/data/11BM_NAC.fxye</span></b> and press <b
1301style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1302mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1303Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1304mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
1305on the <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'>Is this the
1307file you want?</span></b> popup window. A new file dialog box will appear
1308wanting the name of the corresponding instrument parameter file; select <b
1309style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>11bm_gsas.prm</span></b>
1311and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1312mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1313After a pause, the powder pattern will be shown on the plot and a popup window <b
1314style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1315mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1316phase(s)</span></b> will appear. Select both <b style='mso-bidi-font-weight:
1317normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1318minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b> and <b
1319style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1320mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
1321to connect them both to this data and press <b style='mso-bidi-font-weight:
1322normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1323minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1324style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1325mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1326from the GSAS-II data tree under the PWDR 11BM entry; a small data window will
1327appear</p>
1328
1329<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1330 id="Picture_x0020_4" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:225pt;
1331 height:195pt;visibility:visible;mso-wrap-style:square'>
1332 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image007.png"
1333  o:title=""/>
1334</v:shape><![endif]--><![if !vml]><img width=300 height=260
1335src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image062.gif"
1336v:shapes="Picture_x0020_4"><![endif]></span></p>
1337
1338<p class=MsoNormal>Change the <span class=SpellE><b style='mso-bidi-font-weight:
1339normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1340minor-latin;mso-hansi-theme-font:minor-latin'>Tmin</span></b></span><b
1341style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1342mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> changed</span></b>
1343to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.5</span></b>
1345and pick a clear spot in the pattern (zoom in beforehand) somewhere around
13462&#920;=32°. Use the right mouse button with the cursor on a data point to do
1347this. A vertical red dashed line will appear where the upper limit is set. All
1348zoom buttons must be off to do this pick.</p>
1349
1350<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1351 id="Picture_x0020_5" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:525pt;
1352 height:450pt;visibility:visible;mso-wrap-style:square'>
1353 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image009.png"
1354  o:title=""/>
1355</v:shape><![endif]--><![if !vml]><img width=700 height=600
1356src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image063.gif"
1357v:shapes="Picture_x0020_5"><![endif]></span></p>
1358
1359<p class=MsoNormal>My pick is shown and the Limits window is something like</p>
1360
1361<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1362 id="Picture_x0020_6" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:225pt;
1363 height:195pt;visibility:visible;mso-wrap-style:square'>
1364 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image011.png"
1365  o:title=""/>
1366</v:shape><![endif]--><![if !vml]><img width=300 height=260
1367src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image064.gif"
1368v:shapes="Picture_x0020_6"><![endif]></span></p>
1369
1370<p class=MsoNormal>Now we’ll import the 1<sup>st</sup> TOF powder pattern; do
1371the same <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1372mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import</span></b>
1373command as above and <b style='mso-bidi-font-weight:normal'><span
1374style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1375mso-hansi-theme-font:minor-latin'>pick PG_22048.gsa</span></b>. The <b
1376style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1377mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is <span
1378class=GramE>this..</span> </span></b>window will show</p>
1379
1380<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1381 id="Picture_x0020_7" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:5in;
1382 height:198pt;visibility:visible;mso-wrap-style:square'>
1383 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image013.png"
1384  o:title=""/>
1385</v:shape><![endif]--><![if !vml]><img width=480 height=264
1386src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image065.gif"
1387v:shapes="Picture_x0020_7"><![endif]></span></p>
1388
1389<p class=MsoNormal>Note that this is the 1.066A time frame. Press <b
1390style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1391mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>;
1392the instrument parameter file dialog box will appear but nothing seems
1393suitable.</p>
1394
1395<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1396 id="Picture_x0020_8" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:582pt;
1397 height:438pt;visibility:visible;mso-wrap-style:square'>
1398 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image015.png"
1399  o:title=""/>
1400</v:shape><![endif]--><![if !vml]><img width=776 height=584
1401src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image066.gif"
1402v:shapes="Picture_x0020_8"><![endif]></span></p>
1403
1404<p class=MsoNormal>Select from the <b style='mso-bidi-font-weight:normal'><span
1405style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1406mso-hansi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file</span></b>
1407pull down the next entry, <b style='mso-bidi-font-weight:normal'><span
1408style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1409mso-hansi-theme-font:minor-latin'>GSAS-II <span class=SpellE>iparm</span> file
1410(*.<span class=SpellE>instparm</span>)</span></b>; the file dialog box will
1411show two new &amp; different <span class=SpellE>instparm</span> files. </p>
1412
1413<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1414 id="Picture_x0020_9" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:582pt;
1415 height:438pt;visibility:visible;mso-wrap-style:square'>
1416 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image017.png"
1417  o:title=""/>
1418</v:shape><![endif]--><![if !vml]><img width=776 height=584
1419src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image067.gif"
1420v:shapes="Picture_x0020_9"><![endif]></span></p>
1421
1422<p class=MsoNormal>Select the <span style='font-family:"Calibri",sans-serif;
1423mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1066</span>
1424one (for the 1.066A frame) and press <b style='mso-bidi-font-weight:normal'><span
1425style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1426mso-hansi-theme-font:minor-latin'>Open</span></b>. Again you will see the <b
1427style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1428mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add to
1429phase(s)</span></b> popup; select both phases and press <b style='mso-bidi-font-weight:
1430normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1431minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. Next select <b
1432style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1433mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>;
1434a small Data window will appear</p>
1435
1436<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1437 id="Picture_x0020_10" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:225pt;
1438 height:195pt;visibility:visible;mso-wrap-style:square'>
1439 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image019.png"
1440  o:title=""/>
1441</v:shape><![endif]--><![if !vml]><img width=300 height=260
1442src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image068.gif"
1443v:shapes="Picture_x0020_10"><![endif]></span></p>
1444
1445<p class=MsoNormal>And the plot will show two vertical dashed lines. The upper
1446one is ok where it is but the lower one must be moved to a more reasonable
1447place. Zoom in on the low TOF end of the data. Find a place where there are
1448still peaks and put the lower limit into a convenient gap. I chose a point
1449where d~0.52A.</p>
1450
1451<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1452 id="Picture_x0020_11" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
1453 height:450pt;visibility:visible;mso-wrap-style:square'>
1454 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image021.png"
1455  o:title=""/>
1456</v:shape><![endif]--><![if !vml]><img width=700 height=600
1457src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image069.gif"
1458v:shapes="Picture_x0020_11"><![endif]></span></p>
1459
1460<p class=MsoNormal>Finally, we’ll now load the third data set. <b
1461style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1462mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Do
1463Import/Powder data…</span></b> as before and select <b style='mso-bidi-font-weight:
1464normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1465minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049.gsa</span></b>. Press <b
1466style='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>
1468and note that this data is from the 2.665A frame. Again you’ll have to select <b
1469style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1470mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>GSAS-II <span
1471class=SpellE>iparm</span> file (*.<span class=SpellE>instparm</span>) </span></b>from
1472the pulldown; pick the <b style='mso-bidi-font-weight:normal'><span
1473style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1474mso-hansi-theme-font:minor-latin'>POWGEN_2665.instprm</span></b> file and press
1475<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1476mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
1477Again you will see the <b style='mso-bidi-font-weight:normal'><span
1478style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1479mso-hansi-theme-font:minor-latin'>Add to phase(s)</span></b> popup; select both
1480phases and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1481"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1482minor-latin'>OK</span></b>. As this is the longer d-spacing portion of the
1483pattern, peaks are clearly visible over the entire range of TOF so we need not
1484change the limits. This finishes the import portion of the exercise and is a
1485good time to save the project; do <b style='mso-bidi-font-weight:normal'><span
1486style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1487mso-hansi-theme-font:minor-latin'>File/save as…</span></b> from the main
1488GSAS-II data tree menu. I named it <b style='mso-bidi-font-weight:normal'><span
1489style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1490mso-hansi-theme-font:minor-latin'>NX on NAC</span></b>.</p>
1491
1492<h2>Step 3. Initial Rietveld refinement</h2>
1493
1494<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
1495background and the histogram scale factors are automatically set for refinement.
1496Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1497mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Controls</span></b>
1498from the GSAS-II data tree</p>
1499
1500<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1501 id="Picture_x0020_21" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:330.75pt;
1502 height:153.75pt;visibility:visible;mso-wrap-style:square'>
1503 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image023.png"
1504  o:title=""/>
1505</v:shape><![endif]--><![if !vml]><img width=441 height=205
1506src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image070.gif"
1507v:shapes="Picture_x0020_21"><![endif]></span></p>
1508
1509<p class=MsoNormal>These defaults are ok so do <b style='mso-bidi-font-weight:
1510normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1511minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. A
1512progress bar will appear that tracks the residuals for each data set; finally a
1513result popup will show the overall <span class=SpellE>Rw</span> (I got 51%).
1514Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1515mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>
1516to load the results. The fit to the x-ray data is quite poor; a zoom in that
1517shows a NAC and a CaF<sub>2</sub> peak shows the major problem namely the
1518relative amounts of each are wrong. The NAC peaks also appear to be sharper
1519than what is calculated.</p>
1520
1521<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1522 id="Picture_x0020_13" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1523 height:450pt;visibility:visible;mso-wrap-style:square'>
1524 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image025.png"
1525  o:title=""/>
1526</v:shape><![endif]--><![if !vml]><img width=700 height=600
1527src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image071.gif"
1528v:shapes="Picture_x0020_13"><![endif]></span></p>
1529
1530<p class=MsoNormal>The neutron patterns have a similar problem and the 1<sup>st</sup>
1531one could use more background terms. Go to 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'>Background</span></b> item under <b
1534style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1535mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1536PG3_22048.gsa Bank 1</span></b> and change the <b style='mso-bidi-font-weight:
1537normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1538minor-latin;mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
1539to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1540mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
1541Do the same for the other neutron pattern. Next go to the <b style='mso-bidi-font-weight:
1542normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1543minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC</span></b> in the
1544GSASII data tree and select the <b style='mso-bidi-font-weight:normal'><span
1545style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1546mso-hansi-theme-font:minor-latin'>Data</span></b> tab in the Phase Data window.</p>
1547
1548<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1549 id="Picture_x0020_32" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
1550 height:375pt;visibility:visible;mso-wrap-style:square'>
1551 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image027.png"
1552  o:title=""/>
1553</v:shape><![endif]--><![if !vml]><img width=457 height=500
1554src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image072.gif"
1555v:shapes="Picture_x0020_32"><![endif]></span></p>
1556
1557<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1558
1559<p class=MsoNormal>This contains a number of nonstructural parameters of
1560interest for the NAC phase as seen in the 11BM powder pattern. These include
1561Phase fraction, size and strain parameters as well as preferred orientation and
1562macroscopic strain parameters perhaps associated with thermal expansion. There
1563are similar sets of these parameters for NAC in the two neutron TOF patters and
1564for CaF<sub>2</sub> in all three patterns. The default values are normally
1565reasonable starting points for a refinement; however the extreme sharpness of
1566the 11BM NAC peaks suggest that the <span class=SpellE><b style='mso-bidi-font-weight:
1567normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1568minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> value
1569is too high; change it to <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'>100.0</span></b>; we will probably not refine
1572it. Then select the <b style='mso-bidi-font-weight:normal'><span
1573style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1574mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it
1575will be refined. We want these values and refinement flags to be used for the
1576two neutron TOF patterns as well. Press the <b style='mso-bidi-font-weight:
1577normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1578minor-latin;mso-hansi-theme-font:minor-latin'>Copy?</span></b> button; a popup
1579box will allow you to select the data sets to be copied to. <b
1580style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1581mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Set All</span></b>
1582of them and press <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'>OK</span></b>; this will copy the values and
1585refinement flags to the other two histograms.</p>
1586
1587<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
1588mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span>
1589phase from the data tree; the <b style='mso-bidi-font-weight:normal'><span
1590style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1591mso-hansi-theme-font:minor-latin'>Data</span></b> page will be repainted.
1592Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1593"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1594minor-latin'>Show</span></b> box for the <b style='mso-bidi-font-weight:normal'><span
1595style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1596mso-hansi-theme-font:minor-latin'>PWDR 11BM…</span></b> data set and only check
1597the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1598mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase
1599fraction</span></b> box. The default values are ok in this case. Then press the
1600<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1601mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Copy flags?</span></b>
1602button. This only copies the refinement flags and model choices, and is useful
1603if you don’t want to copy the values.</p>
1604
1605<p class=MsoNormal>Now the set of parameters include some background
1606coefficients and 9 scale factors for two phases in three histograms (powder
1607patterns) which is 3 too many for refinement (a singular matrix would result).
1608We need to provide 3 constraints to reduce this. Select the <b
1609style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1610mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
1611item from the GSAS-II data tree; an empty tabbed window is displayed.</p>
1612
1613<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1614 id="Picture_x0020_16" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:225pt;
1615 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1616 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image029.png"
1617  o:title=""/>
1618</v:shape><![endif]--><![if !vml]><img width=300 height=470
1619src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image073.gif"
1620v:shapes="Picture_x0020_16"><![endif]></span></p>
1621
1622<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1623style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1624mso-hansi-theme-font:minor-latin'>Histogram/Phase constraint</span></b> tab;
1625the window is still empty. What we want to do is constrain the sum of the NAC
1626and CaF2 phase fractions to be one for each histogram. GSAS-II will apply these
1627constraints to the values during the refinement; unlike in older programs
1628(GSAS, TOPAS &amp; FULLPROF) we do not need to preset the values. To begin do <b
1629style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1630mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Add
1631constraint</span></b> from the Constraints menu; a popup window will appear</p>
1632
1633<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1634 id="Picture_x0020_17" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468.75pt;
1635 height:300pt;visibility:visible;mso-wrap-style:square'>
1636 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image031.png"
1637  o:title=""/>
1638</v:shape><![endif]--><![if !vml]><img width=625 height=400
1639src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image074.gif"
1640v:shapes="Picture_x0020_17"><![endif]></span></p>
1641
1642<p class=MsoNormal>All the possible phase/histogram variables are listed. The
1643prefix to each name indicates the phase (p) and histogram (h) for that
1644parameter as p:h:name. The phase and histogram numbering begin with zero. The
1645text following the name identifies the particular phase and histogram for each
1646parameter along with a short description. Here we want the phase fraction for
1647NAC in the 11BM data set (<span class=GramE><b style='mso-bidi-font-weight:
1648normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1649minor-latin;mso-hansi-theme-font:minor-latin'>0:0:Scale</span></b></span>);
1650select it and press <b style='mso-bidi-font-weight:normal'><span
1651style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1652mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window will appear
1653with all the parameters that could be constrained to the 1<sup>st</sup> one
1654chosen, here only Scale parameters</p>
1655
1656<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1657 id="Picture_x0020_18" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
1658 height:300pt;visibility:visible;mso-wrap-style:square'>
1659 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image033.png"
1660  o:title=""/>
1661</v:shape><![endif]--><![if !vml]><img width=625 height=400
1662src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image075.gif"
1663v:shapes="Picture_x0020_18"><![endif]></span><span
1664style='mso-spacerun:yes'> </span></p>
1665
1666<p class=MsoNormal>Here you can select one or more parameters to form the
1667constraint. In this case we only want <span class=GramE>0:0:Scale</span> and
16681:0:Scale so that the two phase fractions are constrained just for the 11BM
1669data. Select (check box) for <span class=GramE><b style='mso-bidi-font-weight:
1670normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1671minor-latin;mso-hansi-theme-font:minor-latin'>1:0:Scale</span></b></span> and
1672press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1673mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1674The constraint will be shown on the Constraints window</p>
1675
1676<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1677 id="Picture_x0020_19" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:303.75pt;
1678 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1679 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image035.png"
1680  o:title=""/>
1681</v:shape><![endif]--><![if !vml]><img width=405 height=470
1682src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image076.gif"
1683v:shapes="Picture_x0020_19"><![endif]></span></p>
1684
1685<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
1686You can edit the constraint changing multipliers and sum if need be, but that
1687is not needed here. Now repeat the process for each of the neutron TOF
1688histograms; constrain <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1689style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1690mso-hansi-theme-font:minor-latin'>0:1:Scale</span></b></span> and <b
1691style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1692mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:1:Scale</span></b>
1693for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1694mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22048</span></b>
1695data and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:2:Scale</span></b>
1697and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1698mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:2:Scale</span></b>
1699for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PG3_22049</span></b>
1701data. When done your Constraint page should look like.</p>
1702
1703<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1704 id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:303.75pt;
1705 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1706 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image037.png"
1707  o:title=""/>
1708</v:shape><![endif]--><![if !vml]><img width=405 height=470
1709src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image077.gif"
1710v:shapes="Picture_x0020_20"><![endif]></span></p>
1711
1712<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
1713style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1714mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the result is
1715much improved, I got <span class=SpellE>R<sub>w</sub></span>=10.09%.</p>
1716
1717<h2>Step 4. Continued Rietveld refinement – nonstructural parameters </h2>
1718
1719<p class=MsoNormal>In looking over the patterns, the most apparent causes for
1720the difference between the observed data and the calculated patterns depends on
1721the type of data. For example, the 11BM result seems to suffer from broadening
1722issues, namely the observed peak is narrower than the calculated one. That goes
1723back to the fact that NAC is more crystalline than the materials used to
1724calibrate that diffractometer (a mixture of SRM 640c and SRM 676a – Si &amp; Al<sub>2</sub>O<sub>3</sub>,
1725respectively). So it probably would be useful to refine U, V &amp; W in the
1726Instrument Parameters for PWDR 11BM_NAC.fxye; find this in the GSAS-II data
1727tree and check the <b style='mso-bidi-font-weight:normal'><span
1728style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1729mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
1730normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1731minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b> &amp; <b
1732style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W Refine?</span></b>
1734boxes.</p>
1735
1736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1737 id="Picture_x0020_22" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:419.25pt;
1738 height:166.5pt;visibility:visible;mso-wrap-style:square'>
1739 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image039.png"
1740  o:title=""/>
1741</v:shape><![endif]--><![if !vml]><img width=559 height=222
1742src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image078.gif"
1743v:shapes="Picture_x0020_22"><![endif]></span><span
1744style='mso-spacerun:yes'> </span></p>
1745
1746<p class=MsoNormal>A common problem with Debye-<span class=SpellE>Scherrer</span>
1747data collections is that the sample position is displaced slightly from the
17482&#920; axis. Select the <b style='mso-bidi-font-weight:normal'><span
1749style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1750mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> item for the
175111BM data set.</p>
1752
1753<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1754 id="Picture_x0020_23" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:234pt;
1755 height:382.5pt;visibility:visible;mso-wrap-style:square'>
1756 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image041.png"
1757  o:title=""/>
1758</v:shape><![endif]--><![if !vml]><img width=312 height=510
1759src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image079.gif"
1760v:shapes="Picture_x0020_23"><![endif]></span><span
1761style='mso-spacerun:yes'> </span></p>
1762
1763<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1764style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1765mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> for 11BM is 1
1766meter; put <b style='mso-bidi-font-weight:normal'><span style='font-family:
1767"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1768minor-latin'>1000.0</span></b> for that value. The <b style='mso-bidi-font-weight:
1769normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1770minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
1771parameter can be refined for a short angular scan (we only went to ~32°
17722&#920;. To do Sample Y displacement requires a scan covering &gt;90° 2&#920;.
1773Check only the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1774"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1775minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b> box; the <b
1776style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1777mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
1778scale factor</span></b> box was set by 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 <b
1795style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1796mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b>
1797from the GSAS-II data tree and select the <b style='mso-bidi-font-weight:normal'><span
1798style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1799mso-hansi-theme-font:minor-latin'>Data</span></b> tab. Select the <b
1800style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1801mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
1802PG3_22048.gsa Bank 1</span></b> data. Select the <b style='mso-bidi-font-weight:
1803normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1804minor-latin;mso-hansi-theme-font:minor-latin'>D11</span></b> box; your window
1805should look like</p>
1806
1807<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1808 id="Picture_x0020_33" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:342.75pt;
1809 height:375pt;visibility:visible;mso-wrap-style:square'>
1810 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image043.png"
1811  o:title=""/>
1812</v:shape><![endif]--><![if !vml]><img width=457 height=500
1813src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image080.gif"
1814v:shapes="Picture_x0020_33"><![endif]></span></p>
1815
1816<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
1817
1818<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1819 id="Picture_x0020_34" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:342.75pt;
1820 height:375pt;visibility:visible;mso-wrap-style:square'>
1821 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image045.png"
1822  o:title=""/>
1823</v:shape><![endif]--><![if !vml]><img width=457 height=500
1824src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image081.gif"
1825v:shapes="Picture_x0020_34"><![endif]></span></p>
1826
1827<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
1828style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1829mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
1830from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables will
1831proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
1832was 8.37% when done. The console shows some useful details on the progress of
1833each refinement cycle.</p>
1834
1835<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1836 id="Picture_x0020_24" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:807.75pt;
1837 height:170.25pt;visibility:visible;mso-wrap-style:square'>
1838 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
1839  o:title=""/>
1840</v:shape><![endif]--><![if !vml]><img width=1077 height=227
1841src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image082.gif"
1842v:shapes="Picture_x0020_24"><![endif]></span></p>
1843
1844<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has
1845essentially leveled out and the Delta is close to zero for the last cycle.
1846Delta is &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span
1847class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the
1848damping used in the least squares. Here some damping was needed (minimum
1849&#955;=10<sup>-5</sup>). Look at the Covariance matrix (item in tree).</p>
1850
1851<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1852 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1853 height:450pt;visibility:visible;mso-wrap-style:square'>
1854 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image049.png"
1855  o:title=""/>
1856</v:shape><![endif]--><![if !vml]><img width=700 height=600
1857src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image083.gif"
1858v:shapes="Picture_x0020_26"><![endif]></span></p>
1859
1860<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
1861class=SpellE>esds</span> on the diagonal and <span class=SpellE>covariances</span>
1862elsewhere. There are high covariance terms between the U, V &amp; W profile
1863coefficients for the 11BM data and some amongst the various background
1864parameters; this probably necessitated the <span class=SpellE>Levenberg</span>-Marquardt
1865damping. If you closely look at the difference curve for the 11BM data, you’ll
1866see that it isn’t particularly smooth.</p>
1867
1868<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1869 id="Picture_x0020_27" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1870 height:450pt;visibility:visible;mso-wrap-style:square'>
1871 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image051.png"
1872  o:title=""/>
1873</v:shape><![endif]--><![if !vml]><img width=700 height=600
1874src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image084.gif"
1875v:shapes="Picture_x0020_27"><![endif]></span></p>
1876
1877<p class=MsoNormal>I’ve zoomed in a lot. It might be better to use a background
1878function with more flexibility; select <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'>Background</span></b> under 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'>PWDR
188311BM_NAC.fxye Bank 1</span></b> entry in the GSAS-II data tree. Change the <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'>Background
1886function</span></b> to <b style='mso-bidi-font-weight:normal'><span
1887style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1888mso-hansi-theme-font:minor-latin'>log interpolate</span></b> and set the <b
1889style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1890mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
1891class=SpellE>coeff</span>.</span></b> to <b style='mso-bidi-font-weight:normal'><span
1892style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1893mso-hansi-theme-font:minor-latin'>12</span></b>. That will put 12 fixed points
1894with variable magnitude across the 2&#920; range with more of them at low
18952&#920;. Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
1896"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1897minor-latin'>Calculate/Refine</span></b>; the 1<sup>st</sup> histogram will
1898start with a very high residual, but it drops rapidly. Repeat <b
1899style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1900mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
1901to ensure convergence; my residual <span class=SpellE>R<sub>w</sub></span>=8.094%
1902and that x-ray difference curve is much flatter.</p>
1903
1904<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1905 id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1906 height:450pt;visibility:visible;mso-wrap-style:square'>
1907 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image053.png"
1908  o:title=""/>
1909</v:shape><![endif]--><![if !vml]><img width=700 height=600
1910src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image085.gif"
1911v:shapes="Picture_x0020_28"><![endif]></span></p>
1912
1913<h2>Step 5. Structure refinement</h2>
1914
1915<p class=MsoNormal>Now that all the nonstructural parameters seem to be dealt
1916with, we can include the crystal structure parameters in the refinement. Select
1917the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC </span></b>entry
1919from the GSAS-II data tree and choose the <b style='mso-bidi-font-weight:normal'><span
1920style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1921mso-hansi-theme-font:minor-latin'>Atoms</span></b> tab; the Atoms table will be
1922shown.</p>
1923
1924<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1925 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
1926 height:225pt;visibility:visible;mso-wrap-style:square'>
1927 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
1928  o:title=""/>
1929</v:shape><![endif]--><![if !vml]><img width=700 height=300
1930src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image061.gif"
1931v:shapes="Picture_x0020_29"><![endif]></span></p>
1932
1933<p class=MsoNormal>To refine parameters double click the <b style='mso-bidi-font-weight:
1934normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1935minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b> column heading;
1936a Refinement controls popup will show.</p>
1937
1938<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1939 id="Picture_x0020_30" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:259.5pt;
1940 height:252pt;visibility:visible;mso-wrap-style:square'>
1941 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image055.png"
1942  o:title=""/>
1943</v:shape><![endif]--><![if !vml]><img width=346 height=336
1944src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image086.gif"
1945v:shapes="Picture_x0020_30"><![endif]></span></p>
1946
1947<p class=MsoNormal>Select both <b style='mso-bidi-font-weight:normal'><span
1948style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1949mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> and <b
1950style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U-thermal
1952parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
1953style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1954mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
1955style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
1956positions, GSAS-II will determine the refinement rules for these. The Atoms window
1957will show the selected flags.</p>
1958
1959<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1960 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
1961 height:225pt;visibility:visible;mso-wrap-style:square'>
1962 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image057.png"
1963  o:title=""/>
1964</v:shape><![endif]--><![if !vml]><img width=700 height=300
1965src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image087.gif"
1966v:shapes="Picture_x0020_31"><![endif]></span></p>
1967
1968<p class=MsoNormal>Do this for <b style='mso-bidi-font-weight:normal'><span
1969style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1970mso-hansi-theme-font:minor-latin'>Phases/CaF2</span></b> although you need not
1971bother setting <b style='mso-bidi-font-weight:normal'><span style='font-family:
1972"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1973minor-latin'>X-coordinates</span></b> as they are fixed in this structure.</p>
1974
1975<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1976style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1977mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure
1978convergence; my <span class=SpellE>R<sub>w</sub></span>=7.707%.</p>
1979
1980<h2>Step 6. Further work</h2>
1981
1982<p class=MsoNormal>You can now add parameters that haven’t been looked at
1983earlier. These include size &amp; <span class=SpellE>mustrain</span> for each
1984phase in each data set. These should be made equivalent as appropriate;
1985otherwise they may take on odd values in some cases. After including them, my
1986residual was <span class=SpellE>R<sub>w</sub></span>=6.613% for 75 parameters
1987and 40243 profile observations.</p>
1988
1989</div>
1990
1991</body>
1992
1993</html>
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