source: Tutorials/SeqRefine/SequentialTutorial.htm @ 3087

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415  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
416  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
417  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
418  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
419  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
420  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
421  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
422  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
423  <w:LsdException Locked="false" Priority="34" QFormat="true"
424   Name="List Paragraph"/>
425  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
426  <w:LsdException Locked="false" Priority="30" QFormat="true"
427   Name="Intense Quote"/>
428  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
429  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
430  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
431  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
432  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
433  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
434  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
435  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
436  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
437  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
438  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
439  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
442  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
443  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
444  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
445  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
446  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
447  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
448  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
449  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
450  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
451  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
452  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
453  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
456  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
457  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
458  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
459  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
460  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
461  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
462  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
463  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
464  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
465  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
466  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
467  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
470  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
471  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
472  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
473  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
474  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
475  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
476  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
477  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
478  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
479  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
480  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
481  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
484  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
485  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
486  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
487  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
488  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
489  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
490  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
491  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
492  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
493  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
494  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
495  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
498  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
499  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
500  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
501  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
502  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
503  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
504  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
505  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
506  <w:LsdException Locked="false" Priority="19" QFormat="true"
507   Name="Subtle Emphasis"/>
508  <w:LsdException Locked="false" Priority="21" QFormat="true"
509   Name="Intense Emphasis"/>
510  <w:LsdException Locked="false" Priority="31" QFormat="true"
511   Name="Subtle Reference"/>
512  <w:LsdException Locked="false" Priority="32" QFormat="true"
513   Name="Intense Reference"/>
514  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
515  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
516   UnhideWhenUsed="true" Name="Bibliography"/>
517  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
518   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
519  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
520  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
521  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
522  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
523  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
524  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
525  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
526  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
527  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
528  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
529  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
530  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
531  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
532  <w:LsdException Locked="false" Priority="46"
533   Name="Grid Table 1 Light Accent 1"/>
534  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
535  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
536  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
537  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
538  <w:LsdException Locked="false" Priority="51"
539   Name="Grid Table 6 Colorful Accent 1"/>
540  <w:LsdException Locked="false" Priority="52"
541   Name="Grid Table 7 Colorful Accent 1"/>
542  <w:LsdException Locked="false" Priority="46"
543   Name="Grid Table 1 Light Accent 2"/>
544  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
545  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
546  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
547  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
548  <w:LsdException Locked="false" Priority="51"
549   Name="Grid Table 6 Colorful Accent 2"/>
550  <w:LsdException Locked="false" Priority="52"
551   Name="Grid Table 7 Colorful Accent 2"/>
552  <w:LsdException Locked="false" Priority="46"
553   Name="Grid Table 1 Light Accent 3"/>
554  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
555  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
556  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
557  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
558  <w:LsdException Locked="false" Priority="51"
559   Name="Grid Table 6 Colorful Accent 3"/>
560  <w:LsdException Locked="false" Priority="52"
561   Name="Grid Table 7 Colorful Accent 3"/>
562  <w:LsdException Locked="false" Priority="46"
563   Name="Grid Table 1 Light Accent 4"/>
564  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
565  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
566  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
567  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
568  <w:LsdException Locked="false" Priority="51"
569   Name="Grid Table 6 Colorful Accent 4"/>
570  <w:LsdException Locked="false" Priority="52"
571   Name="Grid Table 7 Colorful Accent 4"/>
572  <w:LsdException Locked="false" Priority="46"
573   Name="Grid Table 1 Light Accent 5"/>
574  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
575  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
576  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
577  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
578  <w:LsdException Locked="false" Priority="51"
579   Name="Grid Table 6 Colorful Accent 5"/>
580  <w:LsdException Locked="false" Priority="52"
581   Name="Grid Table 7 Colorful Accent 5"/>
582  <w:LsdException Locked="false" Priority="46"
583   Name="Grid Table 1 Light Accent 6"/>
584  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
585  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
586  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
587  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
588  <w:LsdException Locked="false" Priority="51"
589   Name="Grid Table 6 Colorful Accent 6"/>
590  <w:LsdException Locked="false" Priority="52"
591   Name="Grid Table 7 Colorful Accent 6"/>
592  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
593  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
594  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
595  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
596  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
597  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
598  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
599  <w:LsdException Locked="false" Priority="46"
600   Name="List Table 1 Light Accent 1"/>
601  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
602  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
603  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
604  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
605  <w:LsdException Locked="false" Priority="51"
606   Name="List Table 6 Colorful Accent 1"/>
607  <w:LsdException Locked="false" Priority="52"
608   Name="List Table 7 Colorful Accent 1"/>
609  <w:LsdException Locked="false" Priority="46"
610   Name="List Table 1 Light Accent 2"/>
611  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
612  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
613  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
614  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
615  <w:LsdException Locked="false" Priority="51"
616   Name="List Table 6 Colorful Accent 2"/>
617  <w:LsdException Locked="false" Priority="52"
618   Name="List Table 7 Colorful Accent 2"/>
619  <w:LsdException Locked="false" Priority="46"
620   Name="List Table 1 Light Accent 3"/>
621  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
622  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
623  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
624  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
625  <w:LsdException Locked="false" Priority="51"
626   Name="List Table 6 Colorful Accent 3"/>
627  <w:LsdException Locked="false" Priority="52"
628   Name="List Table 7 Colorful Accent 3"/>
629  <w:LsdException Locked="false" Priority="46"
630   Name="List Table 1 Light Accent 4"/>
631  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
632  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
633  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
634  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
635  <w:LsdException Locked="false" Priority="51"
636   Name="List Table 6 Colorful Accent 4"/>
637  <w:LsdException Locked="false" Priority="52"
638   Name="List Table 7 Colorful Accent 4"/>
639  <w:LsdException Locked="false" Priority="46"
640   Name="List Table 1 Light Accent 5"/>
641  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
642  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
643  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
644  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
645  <w:LsdException Locked="false" Priority="51"
646   Name="List Table 6 Colorful Accent 5"/>
647  <w:LsdException Locked="false" Priority="52"
648   Name="List Table 7 Colorful Accent 5"/>
649  <w:LsdException Locked="false" Priority="46"
650   Name="List Table 1 Light Accent 6"/>
651  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
652  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
653  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
654  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
655  <w:LsdException Locked="false" Priority="51"
656   Name="List Table 6 Colorful Accent 6"/>
657  <w:LsdException Locked="false" Priority="52"
658   Name="List Table 7 Colorful Accent 6"/>
659 </w:LatentStyles>
660</xml><![endif]-->
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665        {font-family:Courier;
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668        mso-generic-font-family:modern;
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728        mso-font-pitch:fixed;
729        mso-font-signature:-536870145 1791491579 18 0 131231 0;}
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761        mso-font-kerning:0pt;
762        mso-fareast-language:JA;
763        font-weight:bold;}
764h2
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767        mso-style-qformat:yes;
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778        font-size:13.0pt;
779        font-family:"Calibri",sans-serif;
780        mso-fareast-font-family:"MS Gothic";
781        color:#4F81BD;
782        mso-fareast-language:JA;
783        font-weight:bold;}
784a:link, span.MsoHyperlink
785        {mso-style-noshow:yes;
786        mso-style-priority:99;
787        color:blue;
788        mso-themecolor:hyperlink;
789        text-decoration:underline;
790        text-underline:single;}
791a:visited, span.MsoHyperlinkFollowed
792        {mso-style-noshow:yes;
793        mso-style-priority:99;
794        color:purple;
795        mso-themecolor:followedhyperlink;
796        text-decoration:underline;
797        text-underline:single;}
798p
799        {mso-style-noshow:yes;
800        mso-style-priority:99;
801        mso-margin-top-alt:auto;
802        margin-right:0in;
803        mso-margin-bottom-alt:auto;
804        margin-left:0in;
805        mso-pagination:widow-orphan;
806        font-size:12.0pt;
807        font-family:"Times New Roman",serif;
808        mso-fareast-font-family:"Times New Roman";
809        mso-fareast-theme-font:minor-fareast;}
810p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
811        {mso-style-noshow:yes;
812        mso-style-priority:99;
813        mso-style-link:"Balloon Text Char";
814        margin:0in;
815        margin-bottom:.0001pt;
816        mso-pagination:widow-orphan;
817        font-size:9.0pt;
818        font-family:"Lucida Grande";
819        mso-fareast-font-family:"MS Mincho";
820        mso-fareast-language:JA;}
821p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
822        {mso-style-noshow:yes;
823        mso-style-priority:34;
824        mso-style-unhide:no;
825        mso-style-qformat:yes;
826        margin-top:0in;
827        margin-right:0in;
828        margin-bottom:0in;
829        margin-left:.5in;
830        margin-bottom:.0001pt;
831        mso-add-space:auto;
832        mso-pagination:widow-orphan;
833        font-size:12.0pt;
834        mso-bidi-font-size:10.0pt;
835        font-family:"Times New Roman",serif;
836        mso-fareast-font-family:"MS Mincho";
837        mso-fareast-language:JA;}
838p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
839        {mso-style-noshow:yes;
840        mso-style-priority:34;
841        mso-style-unhide:no;
842        mso-style-qformat:yes;
843        mso-style-type:export-only;
844        margin-top:0in;
845        margin-right:0in;
846        margin-bottom:0in;
847        margin-left:.5in;
848        margin-bottom:.0001pt;
849        mso-add-space:auto;
850        mso-pagination:widow-orphan;
851        font-size:12.0pt;
852        mso-bidi-font-size:10.0pt;
853        font-family:"Times New Roman",serif;
854        mso-fareast-font-family:"MS Mincho";
855        mso-fareast-language:JA;}
856p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
857        {mso-style-noshow:yes;
858        mso-style-priority:34;
859        mso-style-unhide:no;
860        mso-style-qformat:yes;
861        mso-style-type:export-only;
862        margin-top:0in;
863        margin-right:0in;
864        margin-bottom:0in;
865        margin-left:.5in;
866        margin-bottom:.0001pt;
867        mso-add-space:auto;
868        mso-pagination:widow-orphan;
869        font-size:12.0pt;
870        mso-bidi-font-size:10.0pt;
871        font-family:"Times New Roman",serif;
872        mso-fareast-font-family:"MS Mincho";
873        mso-fareast-language:JA;}
874p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
875        {mso-style-noshow:yes;
876        mso-style-priority:34;
877        mso-style-unhide:no;
878        mso-style-qformat:yes;
879        mso-style-type:export-only;
880        margin-top:0in;
881        margin-right:0in;
882        margin-bottom:0in;
883        margin-left:.5in;
884        margin-bottom:.0001pt;
885        mso-add-space:auto;
886        mso-pagination:widow-orphan;
887        font-size:12.0pt;
888        mso-bidi-font-size:10.0pt;
889        font-family:"Times New Roman",serif;
890        mso-fareast-font-family:"MS Mincho";
891        mso-fareast-language:JA;}
892span.Heading1Char
893        {mso-style-name:"Heading 1 Char";
894        mso-style-priority:9;
895        mso-style-unhide:no;
896        mso-style-locked:yes;
897        mso-style-parent:"";
898        mso-style-link:"Heading 1";
899        mso-ansi-font-size:18.0pt;
900        mso-bidi-font-size:16.0pt;
901        font-family:"Times New Roman",serif;
902        mso-ascii-font-family:"Times New Roman";
903        mso-fareast-font-family:"MS Gothic";
904        mso-hansi-font-family:"Times New Roman";
905        mso-bidi-font-family:"Times New Roman";
906        mso-fareast-language:JA;
907        font-weight:bold;}
908span.Heading2Char
909        {mso-style-name:"Heading 2 Char";
910        mso-style-noshow:yes;
911        mso-style-priority:9;
912        mso-style-unhide:no;
913        mso-style-locked:yes;
914        mso-style-parent:"";
915        mso-style-link:"Heading 2";
916        mso-ansi-font-size:13.0pt;
917        mso-bidi-font-size:13.0pt;
918        font-family:"Calibri",sans-serif;
919        mso-ascii-font-family:Calibri;
920        mso-fareast-font-family:"MS Gothic";
921        mso-hansi-font-family:Calibri;
922        mso-bidi-font-family:"Times New Roman";
923        color:#4F81BD;
924        font-weight:bold;}
925p.msonormal0, li.msonormal0, div.msonormal0
926        {mso-style-name:msonormal;
927        mso-style-noshow:yes;
928        mso-style-priority:99;
929        mso-style-unhide:no;
930        mso-margin-top-alt:auto;
931        margin-right:0in;
932        mso-margin-bottom-alt:auto;
933        margin-left:0in;
934        mso-pagination:widow-orphan;
935        font-size:12.0pt;
936        font-family:"Times New Roman",serif;
937        mso-fareast-font-family:"Times New Roman";
938        mso-fareast-theme-font:minor-fareast;}
939span.BalloonTextChar
940        {mso-style-name:"Balloon Text Char";
941        mso-style-noshow:yes;
942        mso-style-priority:99;
943        mso-style-unhide:no;
944        mso-style-locked:yes;
945        mso-style-parent:"";
946        mso-style-link:"Balloon Text";
947        mso-ansi-font-size:9.0pt;
948        mso-bidi-font-size:9.0pt;
949        font-family:"Lucida Grande";
950        mso-ascii-font-family:"Lucida Grande";
951        mso-hansi-font-family:"Lucida Grande";
952        mso-bidi-font-family:"Lucida Grande";}
953.MsoChpDefault
954        {mso-style-type:export-only;
955        mso-default-props:yes;
956        font-size:10.0pt;
957        mso-ansi-font-size:10.0pt;
958        mso-bidi-font-size:10.0pt;
959        font-family:"Cambria",serif;
960        mso-ascii-font-family:Cambria;
961        mso-fareast-font-family:"MS Mincho";
962        mso-hansi-font-family:Cambria;}
963@page WordSection1
964        {size:8.5in 11.0in;
965        margin:1.0in 1.25in 1.0in 1.25in;
966        mso-header-margin:.5in;
967        mso-footer-margin:.5in;
968        mso-paper-source:0;}
969div.WordSection1
970        {page:WordSection1;}
971 /* List Definitions */
972 @list l0
973        {mso-list-id:177306416;
974        mso-list-type:hybrid;
975        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
976@list l0:level1
977        {mso-level-tab-stop:none;
978        mso-level-number-position:left;
979        text-indent:-.25in;}
980@list l0:level2
981        {mso-level-number-format:alpha-lower;
982        mso-level-tab-stop:none;
983        mso-level-number-position:left;
984        text-indent:-.25in;}
985@list l0:level3
986        {mso-level-number-format:roman-lower;
987        mso-level-tab-stop:none;
988        mso-level-number-position:right;
989        text-indent:-9.0pt;}
990@list l0:level4
991        {mso-level-tab-stop:none;
992        mso-level-number-position:left;
993        text-indent:-.25in;}
994@list l0:level5
995        {mso-level-number-format:alpha-lower;
996        mso-level-tab-stop:none;
997        mso-level-number-position:left;
998        text-indent:-.25in;}
999@list l0:level6
1000        {mso-level-number-format:roman-lower;
1001        mso-level-tab-stop:none;
1002        mso-level-number-position:right;
1003        text-indent:-9.0pt;}
1004@list l0:level7
1005        {mso-level-tab-stop:none;
1006        mso-level-number-position:left;
1007        text-indent:-.25in;}
1008@list l0:level8
1009        {mso-level-number-format:alpha-lower;
1010        mso-level-tab-stop:none;
1011        mso-level-number-position:left;
1012        text-indent:-.25in;}
1013@list l0:level9
1014        {mso-level-number-format:roman-lower;
1015        mso-level-tab-stop:none;
1016        mso-level-number-position:right;
1017        text-indent:-9.0pt;}
1018@list l1
1019        {mso-list-id:257300979;
1020        mso-list-type:hybrid;
1021        mso-list-template-ids:-1964622610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1022@list l1:level1
1023        {mso-level-tab-stop:none;
1024        mso-level-number-position:left;
1025        text-indent:-.25in;}
1026@list l1:level2
1027        {mso-level-number-format:alpha-lower;
1028        mso-level-tab-stop:none;
1029        mso-level-number-position:left;
1030        text-indent:-.25in;}
1031@list l1:level3
1032        {mso-level-number-format:roman-lower;
1033        mso-level-tab-stop:none;
1034        mso-level-number-position:right;
1035        text-indent:-9.0pt;}
1036@list l1:level4
1037        {mso-level-tab-stop:none;
1038        mso-level-number-position:left;
1039        text-indent:-.25in;}
1040@list l1:level5
1041        {mso-level-number-format:alpha-lower;
1042        mso-level-tab-stop:none;
1043        mso-level-number-position:left;
1044        text-indent:-.25in;}
1045@list l1:level6
1046        {mso-level-number-format:roman-lower;
1047        mso-level-tab-stop:none;
1048        mso-level-number-position:right;
1049        text-indent:-9.0pt;}
1050@list l1:level7
1051        {mso-level-tab-stop:none;
1052        mso-level-number-position:left;
1053        text-indent:-.25in;}
1054@list l1:level8
1055        {mso-level-number-format:alpha-lower;
1056        mso-level-tab-stop:none;
1057        mso-level-number-position:left;
1058        text-indent:-.25in;}
1059@list l1:level9
1060        {mso-level-number-format:roman-lower;
1061        mso-level-tab-stop:none;
1062        mso-level-number-position:right;
1063        text-indent:-9.0pt;}
1064@list l2
1065        {mso-list-id:321734847;
1066        mso-list-type:hybrid;
1067        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1068@list l2:level1
1069        {mso-level-tab-stop:none;
1070        mso-level-number-position:left;
1071        text-indent:-.25in;}
1072@list l2:level2
1073        {mso-level-number-format:alpha-lower;
1074        mso-level-tab-stop:none;
1075        mso-level-number-position:left;
1076        text-indent:-.25in;}
1077@list l2:level3
1078        {mso-level-number-format:roman-lower;
1079        mso-level-tab-stop:none;
1080        mso-level-number-position:right;
1081        text-indent:-9.0pt;}
1082@list l2:level4
1083        {mso-level-tab-stop:none;
1084        mso-level-number-position:left;
1085        text-indent:-.25in;}
1086@list l2:level5
1087        {mso-level-number-format:alpha-lower;
1088        mso-level-tab-stop:none;
1089        mso-level-number-position:left;
1090        text-indent:-.25in;}
1091@list l2:level6
1092        {mso-level-number-format:roman-lower;
1093        mso-level-tab-stop:none;
1094        mso-level-number-position:right;
1095        text-indent:-9.0pt;}
1096@list l2:level7
1097        {mso-level-tab-stop:none;
1098        mso-level-number-position:left;
1099        text-indent:-.25in;}
1100@list l2:level8
1101        {mso-level-number-format:alpha-lower;
1102        mso-level-tab-stop:none;
1103        mso-level-number-position:left;
1104        text-indent:-.25in;}
1105@list l2:level9
1106        {mso-level-number-format:roman-lower;
1107        mso-level-tab-stop:none;
1108        mso-level-number-position:right;
1109        text-indent:-9.0pt;}
1110@list l3
1111        {mso-list-id:375742000;
1112        mso-list-type:hybrid;
1113        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1114@list l3:level1
1115        {mso-level-tab-stop:none;
1116        mso-level-number-position:left;
1117        text-indent:-.25in;}
1118@list l3:level2
1119        {mso-level-number-format:alpha-lower;
1120        mso-level-tab-stop:none;
1121        mso-level-number-position:left;
1122        text-indent:-.25in;}
1123@list l3:level3
1124        {mso-level-number-format:roman-lower;
1125        mso-level-tab-stop:none;
1126        mso-level-number-position:right;
1127        text-indent:-9.0pt;}
1128@list l3:level4
1129        {mso-level-tab-stop:none;
1130        mso-level-number-position:left;
1131        text-indent:-.25in;}
1132@list l3:level5
1133        {mso-level-number-format:alpha-lower;
1134        mso-level-tab-stop:none;
1135        mso-level-number-position:left;
1136        text-indent:-.25in;}
1137@list l3:level6
1138        {mso-level-number-format:roman-lower;
1139        mso-level-tab-stop:none;
1140        mso-level-number-position:right;
1141        text-indent:-9.0pt;}
1142@list l3:level7
1143        {mso-level-tab-stop:none;
1144        mso-level-number-position:left;
1145        text-indent:-.25in;}
1146@list l3:level8
1147        {mso-level-number-format:alpha-lower;
1148        mso-level-tab-stop:none;
1149        mso-level-number-position:left;
1150        text-indent:-.25in;}
1151@list l3:level9
1152        {mso-level-number-format:roman-lower;
1153        mso-level-tab-stop:none;
1154        mso-level-number-position:right;
1155        text-indent:-9.0pt;}
1156@list l4
1157        {mso-list-id:931935216;
1158        mso-list-type:hybrid;
1159        mso-list-template-ids:-1849530802 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1160@list l4:level1
1161        {mso-level-tab-stop:none;
1162        mso-level-number-position:left;
1163        margin-left:.75in;
1164        text-indent:-.25in;}
1165@list l4:level2
1166        {mso-level-number-format:alpha-lower;
1167        mso-level-tab-stop:none;
1168        mso-level-number-position:left;
1169        margin-left:1.25in;
1170        text-indent:-.25in;}
1171@list l4:level3
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        margin-left:1.75in;
1176        text-indent:-9.0pt;}
1177@list l4:level4
1178        {mso-level-tab-stop:none;
1179        mso-level-number-position:left;
1180        margin-left:2.25in;
1181        text-indent:-.25in;}
1182@list l4:level5
1183        {mso-level-number-format:alpha-lower;
1184        mso-level-tab-stop:none;
1185        mso-level-number-position:left;
1186        margin-left:2.75in;
1187        text-indent:-.25in;}
1188@list l4:level6
1189        {mso-level-number-format:roman-lower;
1190        mso-level-tab-stop:none;
1191        mso-level-number-position:right;
1192        margin-left:3.25in;
1193        text-indent:-9.0pt;}
1194@list l4:level7
1195        {mso-level-tab-stop:none;
1196        mso-level-number-position:left;
1197        margin-left:3.75in;
1198        text-indent:-.25in;}
1199@list l4:level8
1200        {mso-level-number-format:alpha-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:left;
1203        margin-left:4.25in;
1204        text-indent:-.25in;}
1205@list l4:level9
1206        {mso-level-number-format:roman-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:right;
1209        margin-left:4.75in;
1210        text-indent:-9.0pt;}
1211@list l5
1212        {mso-list-id:1447852064;
1213        mso-list-type:hybrid;
1214        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1215@list l5:level1
1216        {mso-level-tab-stop:none;
1217        mso-level-number-position:left;
1218        text-indent:-.25in;}
1219@list l5:level2
1220        {mso-level-number-format:alpha-lower;
1221        mso-level-tab-stop:none;
1222        mso-level-number-position:left;
1223        text-indent:-.25in;}
1224@list l5:level3
1225        {mso-level-number-format:roman-lower;
1226        mso-level-tab-stop:none;
1227        mso-level-number-position:right;
1228        text-indent:-9.0pt;}
1229@list l5:level4
1230        {mso-level-tab-stop:none;
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1372<![endif]-->
1373<meta name=Title content="">
1374<meta name=Keywords content="">
1375<!--[if gte mso 9]><xml>
1376 <o:shapedefaults v:ext="edit" spidmax="1028"/>
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1381</head>
1382
1383<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1384
1385<div class=WordSection1>
1386
1387<h1><span style='font-size:24.0pt'>Sequential refinement of multiple datasets –
1388CuCr<sub>2</sub>O<sub>4</sub> from 7K to 300K<o:p></o:p></span></h1>
1389
1390<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1391
1392<p class=MsoNormal>Sequential refinement is a way to fit a series of datasets
1393with a set of closely related models that evolve over the course of the
1394measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
1395be performed in three different ways: </p>
1396
1397<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
1398text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1399style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1400style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1401differing starting parameters for each histogram</p>
1402
1403<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
1404auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1405style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1406style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1407the same starting parameters for each histogram</p>
1408
1409<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
1410text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1411style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1412style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>where
1413the resulting parameters after refinement with a histogram are used as the
1414starting point for the next histogram.</p>
1415
1416<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1417
1418<p class=MsoNormal>In this example, we will fit a temperature series. Note that
1419it is also possible to fit a temperature series as a combined refinement and,
1420as will be seen, one can still deal with thermal expansion (using the
1421Hydrostatic/Elastic strain terms), but a combined refinement would average the
1422atomic parameters across all temperatures. A sequential refinement allows each
1423data set to determine the atomic parameters; their variation with temperature
1424might be of interest.</p>
1425
1426<p class=MsoNormal>This example assumes that one is already familiar with use
1427of GSAS-II for simple refinements. <span style='mso-bidi-font-size:12.0pt;
1428mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Note that
1429menu entries are listed in bold face below as </span><b style='mso-bidi-font-weight:
1430normal'><span style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;
1431mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Help/About
1432GSAS-II</span></b><span style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:
1433"Times New Roman";mso-fareast-language:EN-US'>, which lists first the name of
1434the menu (here </span><b style='mso-bidi-font-weight:normal'><span
1435style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:
1436"Times New Roman";mso-fareast-language:EN-US'>Help</span></b><span
1437style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
1438mso-fareast-language:EN-US'>) and second the name of the entry in the menu
1439(here </span><b style='mso-bidi-font-weight:normal'><span style='mso-bidi-font-size:
144012.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:"Times New Roman";
1441mso-fareast-language:EN-US'>About GSAS-II</span></b><span style='mso-bidi-font-size:
144212.0pt;mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>).</span>If
1443you have not done so already, start GSAS-II. </p>
1444
1445<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1446
1447<h1>Step 1: Fit a single temperature. </h1>
1448
1449<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1450
1451<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1452style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1453style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1454the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1455mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu item</span></b>
1456to read the phase information </p>
1457
1458<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1459
1460<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1461style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1462style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>In
1463the file browser dialog window that is created, <span style='mso-bidi-font-weight:
1464bold'>change the file type from<b> “</b></span><b><span style='font-family:
1465"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1466major-latin'>CIF file</span>” </b><span style='mso-bidi-font-weight:bold'>to<b>
1467“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1468major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>”</b> and <span
1469style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1470style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1471mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1472bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight:
1473normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1474major-latin;mso-hansi-theme-font:major-latin'>SeqRefine/data</span></b>).
1475Another dialog window will be created showing all the files in the zip archive.
1476To simplify the view to only show the phase files, type “<b style='mso-bidi-font-weight:
1477normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1478major-latin;mso-hansi-theme-font:major-latin'>cif</span></b>” (or “<b
1479style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1480mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b>”
1481– case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select
1482the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1483major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span> </b><span
1484style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1485style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1486mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight:
1487bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1488mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1489</p>
1490
1491<p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the
1492CuO.cif already exist, you will be asked to OK overwriting them.)</p>
1493
1494<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1495
1496<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1497style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1498style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
1499will be asked sequentially for the name for each phase. The defaults (<b
1500style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1501mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>
1502and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1503mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
1504are fine, so <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1505major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span
1506style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span
1507style='mso-spacerun:yes'>  </span></p>
1508
1509<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1510
1511<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1512style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1513style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1514style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight:
1515normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1516major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span
1517style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1518mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
1519to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
1520“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1521major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>” </b><span
1522style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1523style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1524mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1525bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1526mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>
1527(use of the filter can again be helpful) and <span style='mso-bidi-font-weight:
1528bold'>press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1529mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1530</p>
1531
1532<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1533mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
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1535 stroked="f">
1536 <v:stroke joinstyle="miter"/>
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1538  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1539  <v:f eqn="sum @0 1 0"/>
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1541  <v:f eqn="prod @2 1 2"/>
1542  <v:f eqn="prod @3 21600 pixelWidth"/>
1543  <v:f eqn="prod @3 21600 pixelHeight"/>
1544  <v:f eqn="sum @0 0 1"/>
1545  <v:f eqn="prod @6 1 2"/>
1546  <v:f eqn="prod @7 21600 pixelWidth"/>
1547  <v:f eqn="sum @8 21600 0"/>
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1549  <v:f eqn="sum @10 21600 0"/>
1550 </v:formulas>
1551 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1552 <o:lock v:ext="edit" aspectratio="t"/>
1553</v:shapetype><v:shape id="Picture_x0020_54" o:spid="_x0000_i1059" type="#_x0000_t75"
1554 style='width:327.75pt;height:260.25pt;visibility:visible;mso-wrap-style:square'>
1555 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/>
1556</v:shape><![endif]--><![if !vml]><img width=437 height=347
1557src="SequentialTutorial_files/image001.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
1558
1559<p class=MsoListParagraphCxSpMiddle>You will be shown the first few lines from
1560the file. Confirm that the selected file is correct by <span style='mso-bidi-font-weight:
1561bold'>pressing<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1562mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b>
1563</p>
1564
1565<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1566mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_55" o:spid="_x0000_i1058"
1567 type="#_x0000_t75" style='width:274.5pt;height:174.75pt;visibility:visible;
1568 mso-wrap-style:square'>
1569 <v:imagedata src="SequentialTutorial_files/image002.png" o:title=""/>
1570</v:shape><![endif]--><![if !vml]><img width=366 height=233
1571src="SequentialTutorial_files/image002.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
1572
1573<p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file
1574with the matching name (<b style='mso-bidi-font-weight:normal'><span
1575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1576mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p>
1577
1578<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1579
1580<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1581style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1582style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Map
1583the phases to the data: After reading in the dataset, a window used to select
1584phases is shown.</p>
1585
1586<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1587style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1588 id="Picture_x0020_56" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:217.5pt;
1589 height:228.75pt;visibility:visible;mso-wrap-style:square'>
1590 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/>
1591</v:shape><![endif]--><![if !vml]><img width=290 height=305
1592src="SequentialTutorial_files/image003.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
1593
1594<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
1595both phases and press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1596mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span
1597style='mso-spacerun:yes'>  </span></p>
1598
1599<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1600
1601<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1602
1603<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1604style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1605style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
1606want to fit the lattice parameters, background, and a phase fraction
1607initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
1608are used, we will refine both phase fractions, but constrain their sum to be
1609one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
1610the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1611major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span
1612style='mso-bidi-font-weight:bold'>item</span> in the data tree and the <b><span
1613style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1614mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span> </b><span
1615style='mso-bidi-font-weight:bold'>menu item</span>, and then <span
1616style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1617style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1618mso-hansi-theme-font:major-latin'>Edit Constr./Add</span> </b><b><span
1619style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1620mso-hansi-theme-font:major-latin'>constraint equation</span></b><span
1621style='mso-bidi-font-weight:bold'> menu item<b>.</b></span></p>
1622
1623<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
1624
1625<p class=MsoListParagraphCxSpMiddle>In the next window use a <b
1626style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1627mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b>
1628of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1629mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b>
1630to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select
1631the phase fraction for the first phase<b> </b></span><b><span style='font-family:
1632"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1633major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight:
1634normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1635major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span
1636style='font-family:Courier'>,</span> would work too) </p>
1637
1638<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1639mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57" o:spid="_x0000_i1056"
1640 type="#_x0000_t75" style='width:6in;height:188.25pt;visibility:visible;
1641 mso-wrap-style:square'>
1642 <v:imagedata src="SequentialTutorial_files/image004.png" o:title=""/>
1643</v:shape><![endif]--><![if !vml]><img width=576 height=251
1644src="SequentialTutorial_files/image005.png" v:shapes="Picture_x0020_57"><![endif]></span><span
1645style='mso-spacerun:yes'> </span></p>
1646
1647<p class=MsoListParagraphCxSpMiddle>In the next window, either <span
1648style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span
1649style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1650mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span
1651style='font-family:Courier'>)</span></b><span style='font-family:"Cambria",serif;
1652mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select
1653all phases (</span><b style='mso-bidi-font-weight:normal'><span
1654style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1655mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family:
1656"Cambria",serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p>
1657
1658<p class=MsoListParagraphCxSpMiddle><span style='font-family:"Cambria",serif;
1659mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
1660 o:spid="_x0000_i1055" type="#_x0000_t75" style='width:6in;height:174pt;
1661 visibility:visible;mso-wrap-style:square'>
1662 <v:imagedata src="SequentialTutorial_files/image006.png" o:title=""/>
1663</v:shape><![endif]--><![if !vml]><img width=576 height=232
1664src="SequentialTutorial_files/image006.png" v:shapes="Picture_x0020_58"><![endif]></span><span
1665style='font-family:"Cambria",serif'><o:p></o:p></span></p>
1666
1667<p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which
1668forces the sum to be 1. (If the desired sum was different or different
1669multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span
1670style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1671mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p>
1672
1673<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1674mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1054"
1675 type="#_x0000_t75" style='width:6in;height:171pt;visibility:visible;
1676 mso-wrap-style:square'>
1677 <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/>
1678</v:shape><![endif]--><![if !vml]><img width=576 height=228
1679src="SequentialTutorial_files/image008.png" v:shapes="Picture_x0020_59"><![endif]></span></p>
1680
1681<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1682
1683<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1684style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
1685style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1686we select the variables to refine. </p>
1687
1688<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1689
1690<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select
1691the first phase</span> (<b style='mso-bidi-font-weight:normal'><span
1692style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1693mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight:
1694bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
1695mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
1696cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b
1697style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1698mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b>
1699tab). (On a Mac you will likely need to click on the triangle to the left of
1700the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1701mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
1702entry to “open” the tree item). We also want to refine the phase fraction for
1703this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1704style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1705mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
1706bold'>tab </span>and <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1708mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span
1709style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span
1710style='mso-spacerun:yes'>  </span></p>
1711
1712<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1713mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_60" o:spid="_x0000_i1053"
1714 type="#_x0000_t75" style='width:6in;height:252.75pt;visibility:visible;
1715 mso-wrap-style:square'>
1716 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/>
1717</v:shape><![endif]--><![if !vml]><img width=576 height=337
1718src="SequentialTutorial_files/image010.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
1719
1720<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b
1721style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1722mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>),
1723by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data
1724tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1725style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1726mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight:
1727bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1728style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1729mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also
1730want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight:
1731bold'>select the </span><b><span style='font-family:"Calibri",sans-serif;
1732mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
1733style='mso-bidi-font-weight:bold'>tab </span>and <span style='mso-bidi-font-weight:
1734bold'>click on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1735mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
1736fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause
1737that to be refined.<span style='mso-spacerun:yes'>  </span>Also <span
1738style='mso-bidi-font-weight:bold'>click on the single<b> </b></span><b><span
1739style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1740mso-hansi-theme-font:major-latin'>microstrain</span></b> (isotropic) term for
1741this second phase.</p>
1742
1743<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1744
1745<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
1746 o:spid="_x0000_s1027" type="#_x0000_t75" style='position:absolute;left:0;
1747 text-align:left;margin-left:208.5pt;margin-top:891.2pt;width:259.7pt;height:92.55pt;
1748 z-index:251678720;visibility:visible;mso-wrap-style:square;
1749 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1750 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1751 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1752 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1753 mso-position-vertical-relative:margin;mso-width-percent:0;
1754 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1755 <v:imagedata src="SequentialTutorial_files/image011.png" o:title=""/>
1756 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1757</v:shape><![endif]--><![if !vml]><img width=346 height=123
1758src="SequentialTutorial_files/image012.png" align=right hspace=12 v:shapes="Picture_x0020_14"><![endif]>Also
1759<span style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1760style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1761mso-hansi-theme-font:major-latin'>Background</span> </b><span style='mso-bidi-font-weight:
1762bold'>entry</span> under <b style='mso-bidi-font-weight:normal'><span
1763style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1764mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> in the
1765GSAS-II data tree (for a Mac, you will likely need to click on the triangle to
1766the left of the entry to “open” the tree item.) Confirm that <b
1767style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1768mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background function</span></b>
1769should already be set as <b style='mso-bidi-font-weight:normal'><span
1770style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1771mso-hansi-theme-font:major-latin'>chebyshev</span></b> and the <b
1772style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1773mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b>
1774flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span
1775style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1776mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight:
1777bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1778mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b>
1779to introduce more background terms. </p>
1780
1781<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1782
1783<p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b
1784style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1785mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1786Parameters</span></b> entry should already be set as refined by default, but you
1787may want to confirm this.</p>
1788
1789<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1790
1791<p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in
1792these data is spurious. It is known to arise from the kapton window in the
1793cryostat used for sample cooling; this was confirmed by collecting data without
1794a sample. We could model this peak, but it is easier to simply drop the data
1795below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight:
1796normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1798mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight:
1799bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span
1800style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1801mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b
1802style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1803mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/New</span></b>
1804box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span
1805style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1806mso-hansi-theme-font:major-latin'>4.5</span>.<o:p></o:p></b></p>
1807
1808<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1809
1810<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1811style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
1812style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1813style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family:
1814"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1815major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'>
1816main GSAS-II menu item</span> to initiate the refinement. Since the project has
1817not been saved, you will be asked to select a name (and optionally a directory)
1818for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'>  </span>The
1819file name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Cambria",serif;
1820mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SeqTut.gpx</span></b>
1821is assumed here. The refinement progresses quickly to a Rw of ~17%. </p>
1822
1823<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1824
1825<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1826style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
1827style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>There
1828are several additional variables that should now be added. One should always
1829refine a sample displacement parameter or rarely a zero correction. In this
1830case, the best choice is to <span style='mso-bidi-font-weight:bold'>add the<b> </b></span><b><span
1831style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1832mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
1833style='mso-bidi-font-weight:bold'>parameter</span> on the <b style='mso-bidi-font-weight:
1834normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1835major-latin;mso-hansi-theme-font:major-latin'>Sample Parameters</span></b> section
1836of histogram <b style='mso-bidi-font-weight:normal'><span style='font-family:
1837"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1838major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a data range &gt;&gt;90
1839degrees is needed before the Sample Y displ. term can be included). Set the <b
1840style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1841mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
1842major-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
1843normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1844major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>1000</span></b>.
1845Note that since this instrument is very well characterized, there is no need to
1846refine any of the instrumental terms. </p>
1847
1848<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1849
1850<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1851mso-no-proof:yes'>Selecting</span><b> </b><span style='mso-bidi-font-weight:
1852bold'>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1853mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1854OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:bold'>entry</span>
1855shows the “Rietveld plot” and zooming in on different regions of the pattern
1856provides insight on how the fit could be improved. You can alter the view to show
1857the square root of the intensity (use the ‘<b style='mso-bidi-font-weight:normal'><span
1858style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1859mso-hansi-theme-font:major-latin'>S</span></b>’ key to toggle this). The
1860background is not well fit in the low angle range and examination shows a
1861“hump” of low-angle scattering from ~4.5 to 6 degrees. This is more easily fit
1862by adding a background peak than extra terms to the background function. <span
1863style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
1864style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1865mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight:
1866bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span
1867style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1868mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span
1869style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family:
1870"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1871major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight:
1872bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1873mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span
1874style='mso-spacerun:yes'>  </span><span style='mso-bidi-font-weight:bold'>Change
1875the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span
1876style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1877mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak
1878center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1879mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b>
1880degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span
1881style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1882mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight:
1883bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri",sans-serif;
1884mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span
1885style='mso-bidi-font-weight:bold'>) to be refined</span>.<span
1886style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:normal'><i
1887style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must
1888click on another box to ensure that input is recorded.</p>
1889
1890<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1891mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_62" o:spid="_x0000_i1052"
1892 type="#_x0000_t75" style='width:6in;height:223.5pt;visibility:visible;
1893 mso-wrap-style:square'>
1894 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
1895</v:shape><![endif]--><![if !vml]><img width=576 height=298
1896src="SequentialTutorial_files/image014.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
1897
1898<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then
1899add the position of this peak to the fit. </p>
1900
1901<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1902
1903<p class=MsoListParagraphCxSpMiddle>While in other projects I might postpone this
1904until later, we can also start on improving the peak fit. We will do this by
1905varying the sample broadening for the major phase (since the instrumental terms
1906are very good.) <span style='mso-bidi-font-weight:bold'>Select the first phase
1907(</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1908major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
1909style='mso-bidi-font-weight:bold'>)</span> and its <b><span style='font-family:
1910"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1911major-latin'>Data</span> </b><span style='mso-bidi-font-weight:bold'>tab</span>,
1912<span style='mso-bidi-font-weight:bold'>click on the </span><b><span
1913style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1914mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span style='mso-bidi-font-weight:
1915bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1916major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span
1917style='mso-bidi-font-weight:bold'> parameters</span> to add them to the
1918fit.<span style='mso-spacerun:yes'>  </span></p>
1919
1920<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1921
1922<p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a
1923repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to
1924improve to a wR of &lt;16%.</p>
1925
1926<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1927
1928<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1929style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
1930style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>We
1931can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span
1932style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1933mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight:
1934bold'>) for the background peak</span> in the refinement. Do this at the <b
1935style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1936mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
1937item, as before. Be sure to click on some other box after clicking on the
1938refine flag, so that the setting is recorded. </p>
1939
1940<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1941
1942<p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
1943the peak widths are still not as well fit as desired. Since strain broadening
1944seems more significant that sample broadening, we could use an anisotropic
1945strain model. Rather than choosing the relatively complex generalized model, we
1946can introduce only two terms with the uniaxial model.<span
1947style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
1948direction works best. Click on the first phase (<b style='mso-bidi-font-weight:
1949normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1950major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b
1951style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1952mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
1953tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span
1954style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1955mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b
1956style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1957mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain
1958model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span
1959style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1960mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight:
1961bold'>for the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1962mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b
1963style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1964mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b>
1965. <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span
1966style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1967mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight:
1968bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1969major-latin;mso-hansi-theme-font:major-latin'>Axial mustrain</span>.</b> </p>
1970
1971<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1972
1973<p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to
1974drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span
1975style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1976mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows
1977that the goodness of fit (GOF) is 1.08 (corresponding to a reduced <b
1978style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1979color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
1980While atomic parameters could now be refined, as shown in the plot, this is
1981clearly a good enough place to start refinement with all the datasets. </p>
1982
1983<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
1984mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_63" o:spid="_x0000_i1051"
1985 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
1986 mso-wrap-style:square'>
1987 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
1988</v:shape><![endif]--><![if !vml]><img width=576 height=494
1989src="SequentialTutorial_files/image016.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
1990
1991<h1>Step 2: Prepare for sequential fit. </h1>
1992
1993<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1994
1995<p class=MsoNormal>There is one significant difference between fitting a
1996sequence of datasets versus fitting a single data set. Rather than fitting
1997lattice constants (for which there will be only one set for each phase in the
1998entire refinement), we will use the Hydrostatic/Elastic strain terms
1999(parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
2000These items describe the change in lattice parameters and appear in the Phase
2001Data tab, where there is a set for each histogram assigned to the phase. We
2002will make a switch to use this for the current dataset, in preparation for the
2003sequential refinement with all datasets. </p>
2004
2005<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2006
2007<p class=MsoNormal>Also at this point we will temporarily remove variables that
2008could make the fit diverge as the lattice constants shift. As an example, when
2009initially fitting a model with peaks that overlap with the observed peaks, but
2010not very well, the fit might be improved by a change in the phase fractions
2011(that might eliminate our impurity CuO phase) or make peaks quite a bit broader
2012than appropriate, these changes are improbable and could result in a model that
2013is less correct than the starting point but still be a local LS minimum. In
2014such cases the best-fit model may never be found. Accordingly, we will turn off
2015refinement of all parameters except those that determine peak positions (the
2016Dxx terms) and the overall scale factor. We might include the background terms
2017since they are unlikely to affect convergence. </p>
2018
2019<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
2020
2021<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2022style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2023style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2024style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span
2025style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2026mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight:
2027bold'>and on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2028mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span>
2029</b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b
2030style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2031mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
2032cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off
2033refinement</span>. </p>
2034
2035<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2036style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2037 id="Picture_x0020_64" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:6in;
2038 height:164.25pt;visibility:visible;mso-wrap-style:square'>
2039 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
2040</v:shape><![endif]--><![if !vml]><img width=576 height=219
2041src="SequentialTutorial_files/image018.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
2042
2043<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2044
2045<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2046style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2047style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
2048the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2049mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2050tab, select <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
2051style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2052mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight:
2053bold'>, </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2054major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2055style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
2056mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span
2057style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain
2058terms. While here, to simplify convergence for the sequential refinement, where
2059lattice constants change significantly, <span style='mso-bidi-font-weight:bold'>turn
2060off the refinement of the three size and mustrain terms and the phase fraction</span>.
2061The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2062mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2063window should look something like</p>
2064
2065<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2066style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2067 id="Picture_x0020_65" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:6in;
2068 height:346.5pt;visibility:visible;mso-wrap-style:square'>
2069 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
2070</v:shape><![endif]--><![if !vml]><img width=576 height=462
2071src="SequentialTutorial_files/image020.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
2072
2073<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2074
2075<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2076style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2077style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2078style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b
2079style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2080mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
2081and on the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2082major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span
2083style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span
2084style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2085mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span
2086style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p>
2087
2088<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2089
2090<p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri",sans-serif;
2091mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2092style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight:
2093bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
2094mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span
2095style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri",sans-serif;
2096mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2097style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family:
2098"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2099major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span>
2100to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn
2101off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> 
2102</span>We could refine the <b style='mso-bidi-font-weight:normal'><span
2103style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2104mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
2105CuO &#946;* angle), but we do not expect this to change much and expect the
2106refinement to be relatively insensitive to this, due to the small number of CuO
2107peaks that are in the pattern.)</p>
2108
2109<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2110
2111<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2112mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_66" o:spid="_x0000_i1048"
2113 type="#_x0000_t75" style='width:6in;height:303pt;visibility:visible;
2114 mso-wrap-style:square'>
2115 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
2116</v:shape><![endif]--><![if !vml]><img width=576 height=404
2117src="SequentialTutorial_files/image022.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
2118
2119<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2120
2121<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2122style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2123style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
2124at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the
2125background refinement terms</span> by clicking on <b style='mso-bidi-font-weight:
2126normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2127major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the
2128histogram tree item and removing checks from all items (be sure to click
2129elsewhere in the window before going on to the next step.) </p>
2130
2131<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2132
2133<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2134mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_67" o:spid="_x0000_i1047"
2135 type="#_x0000_t75" style='width:6in;height:211.5pt;visibility:visible;
2136 mso-wrap-style:square'>
2137 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
2138</v:shape><![endif]--><![if !vml]><img width=576 height=282
2139src="SequentialTutorial_files/image024.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
2140
2141<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2142
2143<p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample
2144Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span
2145style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2146mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
2147style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b
2148style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2149mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2150Parameters</span></b> item in the histogram entries.</p>
2151
2152<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2153mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_68" o:spid="_x0000_i1046"
2154 type="#_x0000_t75" style='width:6in;height:285.75pt;visibility:visible;
2155 mso-wrap-style:square'>
2156 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
2157</v:shape><![endif]--><![if !vml]><img width=576 height=381
2158src="SequentialTutorial_files/image025.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
2159
2160<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2161style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2162style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2163can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3
2164Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the
2165fit quality does not change, since these parameters are completely equivalent
2166to the previous. There may result in very small non-zero values for the Dxx
2167parameters, but these are much smaller than their uncertainties and are thus
2168within noise of zero. </p>
2169
2170<h1>Step 3: Import the remaining datasets and duplicate information across
2171histograms.</h1>
2172
2173<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2174
2175<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2176histogram parameters as well as the phase/histogram parameters and set up to
2177perform a sequential fit. </p>
2178
2179<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2180
2181<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
2182style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2183style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
2184remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span
2185style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2186mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
2187to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
2188</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2189major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span
2190style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span
2191style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2192mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span
2193style='mso-bidi-font-weight:bold'>Select all the .</span><b><span
2194style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2195mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight:
2196bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span
2197style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2198mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can
2199again be helpful to show just the data file; press <b style='mso-bidi-font-weight:
2200normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2201major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then
2202unselect the one unneeded file). </p>
2203
2204<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2205mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_69" o:spid="_x0000_i1045"
2206 type="#_x0000_t75" style='width:327pt;height:318pt;visibility:visible;
2207 mso-wrap-style:square'>
2208 <v:imagedata src="SequentialTutorial_files/image026.png" o:title=""/>
2209</v:shape><![endif]--><![if !vml]><img width=436 height=424
2210src="SequentialTutorial_files/image026.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
2211
2212<p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight:
2213bold'>select the instrument parameter file</span>. </p>
2214
2215<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2216mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_70" o:spid="_x0000_i1044"
2217 type="#_x0000_t75" style='width:6in;height:221.25pt;visibility:visible;
2218 mso-wrap-style:square'>
2219 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
2220</v:shape><![endif]--><![if !vml]><img width=576 height=295
2221src="SequentialTutorial_files/image028.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
2222
2223<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2224
2225<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set
2226all data sets to use the two phases</span>, as before in step 1 #6. </p>
2227
2228<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2229
2230<p class=MsoListParagraphCxSpMiddle>Note that the files must be read in in the
2231sequence they will be processed. This is not an issue here, but for some
2232sequential refinements, one may need to use multiple Import operations to read
2233the files in the desired order or rename files so they are listed in the
2234correct order in the file browser. </p>
2235
2236<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2237
2238<p class=MsoListParagraphCxSpMiddle>Optional: Note that the default graphics
2239mode is to display the last dataset read in.<span style='mso-spacerun:yes'> 
2240</span>If you want to see the entire ensemble of data sets, click on the main
2241entry for any of the datasets (for example <b style='mso-bidi-font-weight:normal'><span
2242style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2243mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>), click on
2244the frame of the plot window and press the “<b style='mso-bidi-font-weight:
2245normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2246major-latin;mso-hansi-theme-font:major-latin'>m</span></b>” key.<span
2247style='mso-spacerun:yes'>  </span>(Alternately, press the “<b style='mso-bidi-font-weight:
2248normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2249major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon from the list
2250at the bottom of plot, between the “floppy disk” and “question mark” icons and
2251then select “<b style='mso-bidi-font-weight:normal'><span style='font-family:
2252"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2253major-latin'>m: toggle multidata plot</span></b>” from the pop-up window). The
2254‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2255mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’,
2256’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2257mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’,
2258’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2259mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b>’
2260&amp; ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2261mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b>’
2262keys control the appearance of a ‘waterfall plot’. </p>
2263
2264<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2265mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1043"
2266 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2267 mso-wrap-style:square'>
2268 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
2269</v:shape><![endif]--><![if !vml]><img width=576 height=494
2270src="SequentialTutorial_files/image030.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
2271
2272<p class=MsoListParagraphCxSpMiddle>You can then select the ‘<b
2273style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2274mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b>’
2275key for a contour plot of all the data; use ‘<b style='mso-bidi-font-weight:
2276normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2277major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’ and ‘<b
2278style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2279mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’
2280keys to change the contrast.</p>
2281
2282<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2283mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_72" o:spid="_x0000_i1042"
2284 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2285 mso-wrap-style:square'>
2286 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
2287</v:shape><![endif]--><![if !vml]><img width=576 height=494
2288src="SequentialTutorial_files/image032.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
2289
2290<p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
2291normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2292major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the contrast
2293&amp; zoomed in to a location that shows the effect of temperature on the peak
2294positions.</p>
2295
2296<h1>Step 4: Import the remaining datasets and duplicate information across
2297histograms.</h1>
2298
2299<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2300
2301<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2302histogram parameters as well as the phase/histogram parameters and set up to
2303perform a sequential fit. </p>
2304
2305<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2306
2307<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2308style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2309style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Copy
2310the histogram parameters from the first histogram to the new ones: <span
2311style='mso-bidi-font-weight:bold'>Select the original </span><b><span
2312style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2313mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span
2314style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span
2315style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2316mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p>
2317
2318<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2319
2320<p class=MsoListParagraphCxSpMiddle>This causes a dialog box where the sections
2321to be copied are selected. </p>
2322
2323<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2324mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_73" o:spid="_x0000_i1041"
2325 type="#_x0000_t75" style='width:179.25pt;height:241.5pt;visibility:visible;
2326 mso-wrap-style:square'>
2327 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/>
2328</v:shape><![endif]--><![if !vml]><img width=239 height=322
2329src="SequentialTutorial_files/image033.png" v:shapes="Picture_x0020_73"><![endif]></span></p>
2330
2331<p class=MsoListParagraphCxSpMiddle>We need to duplicate the <b
2332style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2333mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Limits</span></b>,
2334<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2335mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
2336and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2337mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2338Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight:
2339normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2340major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
2341have not been changed in this exercise and are all read from the same instrument
2342parameter file, but there is no harm in copying them, so the default entries do
2343not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
2344style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2345mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all parameters are
2346copied except measurement information such as setting angles, temperature, etc.
2347</p>
2348
2349<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2350
2351<p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which
2352asks which histograms should receive the parameters. <span style='mso-bidi-font-weight:
2353bold'>Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2354mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span
2355style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2356mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms
2357and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2358style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2359mso-hansi-theme-font:major-latin'>OK</span>.</b> </p>
2360
2361<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2362
2363<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2364mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_74" o:spid="_x0000_i1040"
2365 type="#_x0000_t75" style='width:203.25pt;height:318pt;visibility:visible;
2366 mso-wrap-style:square'>
2367 <v:imagedata src="SequentialTutorial_files/image034.png" o:title=""/>
2368</v:shape><![endif]--><![if !vml]><img width=271 height=424
2369src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
2370
2371<p class=MsoListParagraphCxSpLast>That the copy has been performed can be
2372demonstrated by examining any of the other histogram plots (e.g. to see the
2373changed lower limit), etc. Next we need to copy the Phase/Histogram parameters
2374within each phase. </p>
2375
2376<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2377
2378<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2379style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2380style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2381style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b
2382style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2383mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>)
2384and its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2385major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2386style='mso-bidi-font-weight:bold'> tab</span>. Then do <b style='mso-bidi-font-weight:
2387normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2388major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2389Phase/</span></b><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2390major-latin;mso-hansi-theme-font:major-latin'>Copy data</span></b></p>
2391
2392<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2393style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2394 id="Picture_x0020_75" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:250.5pt;
2395 height:318pt;visibility:visible;mso-wrap-style:square'>
2396 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
2397</v:shape><![endif]--><![if !vml]><img width=334 height=424
2398src="SequentialTutorial_files/image035.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
2399
2400<p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to
2401copy the parameters. Press the <b><span style='font-family:"Calibri",sans-serif;
2402mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b>
2403button and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2404style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2405mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2406
2407<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2408
2409<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2410style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2411style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2412style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within
2413the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
2414style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2415mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and
2416possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2417"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2418major-latin'>Data</span></b> tab.) Then do <b style='mso-bidi-font-weight:normal'><span
2419style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2420mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2421Phase/Copy data</span></b> from the menu<b> </b>and <span style='mso-bidi-font-weight:
2422bold'>select the histograms</span> as done in the previous step</p>
2423
2424<h1>Step 5: Setup and start the sequential refinement. </h1>
2425
2426<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2427
2428<p class=MsoNormal>At this point we determine which histograms will be used in
2429the fit and set that the resulting parameters from the results of each
2430refinement will be used for the subsequent refinements.</p>
2431
2432<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2433
2434<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2435style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2436style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>First,
2437<span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
2438style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2439mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight:
2440bold'>item</span> in the data tree and press the <b><span style='font-family:
2441"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2442major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>.
2443</p>
2444
2445<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2446mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_76" o:spid="_x0000_i1038"
2447 type="#_x0000_t75" style='width:6in;height:167.25pt;visibility:visible;
2448 mso-wrap-style:square'>
2449 <v:imagedata src="SequentialTutorial_files/image036.png" o:title=""/>
2450</v:shape><![endif]--><![if !vml]><img width=576 height=223
2451src="SequentialTutorial_files/image037.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2452
2453<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms
2454can be selected (it would be equally valid to skip the first histogram, since
2455that has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b>
2456</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2457major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Set
2458All</span> </b><span style='mso-bidi-font-weight:bold'>and then<b> </b></span><b><span
2459style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2460mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
2461style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2462mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b>
2463window now lists the number of datasets in the sequential refinement and two
2464new controls. </p>
2465
2466<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2467mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_77" o:spid="_x0000_i1037"
2468 type="#_x0000_t75" style='width:6in;height:162pt;visibility:visible;
2469 mso-wrap-style:square'>
2470 <v:imagedata src="SequentialTutorial_files/image038.png" o:title=""/>
2471</v:shape><![endif]--><![if !vml]><img width=576 height=216
2472src="SequentialTutorial_files/image039.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2473
2474<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2475
2476<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2477style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2478style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2479style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span
2480style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2481mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span
2482style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this
2483is not selected, then every refinement will start with the current parameters
2484(which are all identical, since they were set with the Copy operations.) The
2485first few refinements will go well, but after the temperature has changed
2486enough, the starting lattice parameters (determined from the cell and Dxx
2487values) will be too far off and the refinements will fail. </p>
2488
2489<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2490
2491<p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes
2492the sequential refinement to start with the last histogram, not the first.
2493Sometimes this is useful, but not here. </p>
2494
2495<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2496
2497<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2498style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2499style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2500style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family:
2501"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2502major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b>
2503</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2504major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important,
2505so that refinements have enough cycles to fully adjust to the changes in
2506lattice parameters before being used as the starting point for the next
2507refinement. </p>
2508
2509<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2510
2511<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2512style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2513style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2514the sequential refinement with <b><span style='font-family:"Calibri",sans-serif;
2515mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2516refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some
2517time as the refinement works its way through all the histograms.</span></p>
2518
2519<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2520
2521<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
2522style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
2523the parameters in each refinement will not agree and the refinement will stop
2524with an error such as this: </p>
2525
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2535  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
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2537  mso-position-horizontal-relative:text;mso-position-vertical:absolute;
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2573" filled="f" strokecolor="#4f81bd">
2574  <v:path arrowok="t"/>
2575  <v:textbox>
2576   <![if !mso]>
2577   <table cellpadding=0 cellspacing=0 width="100%">
2578    <tr>
2579     <td><![endif]>
2580     <div>
2581     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2582     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2583     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2584     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
2585     histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
2586     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2587     in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
2588     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2589     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2590     refinement has 7 variables<o:p></o:p></span></p>
2591     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2592     in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p>
2593     <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
2594     </div>
2595     <![if !mso]></td>
2596    </tr>
2597   </table>
2598   <![endif]></v:textbox>
2599  <w:wrap type="topAndBottom"/>
2600 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2601 <table cellpadding=0 cellspacing=0>
2602  <tr>
2603   <td width=48 height=0></td>
2604  </tr>
2605  <tr>
2606   <td></td>
2607   <td><img width=572 height=108 src="SequentialTutorial_files/image040.png"
2608   alt="Text Box: **** ERROR - variable list for this histogram does not match previous&#13;&#10;&#13;&#10;current histogram PWDR OH_04.fxye Bank 1 has 6 variables&#13;&#10;Variables in previous but not in current: 1::D22, 1::D33, 1::D11, &#13;&#10;&#13;&#10;Previous refinement has 7 variables&#13;&#10;Variables in current but not in previous: 1::Scale, 1::Mustrain;i, &#13;&#10;&#13;&#10;"
2609   v:shapes="Text_x0020_Box_x0020_3"></td>
2610  </tr>
2611 </table>
2612 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2613style='mso-ignore:vglayout' clear=ALL>
2614(This error results if the parameters for the second phase were not copied in
2615part 3 so that the phase fraction and strain broadening are retained for all
2616but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i>
2617terms are only included the first.)</p>
2618
2619<h1>Step 6: Examine the sequential refinement results.</h1>
2620
2621<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2622
2623<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span
2624style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2625style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>When
2626the refinement completes, a window will be displayed where you are asked if you
2627want to load the results:</p>
2628
2629<p class=MsoNormal style='text-indent:.5in'><span style='mso-fareast-language:
2630EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
2631 o:spid="_x0000_i1036" type="#_x0000_t75" style='width:274.5pt;height:91.5pt;
2632 visibility:visible;mso-wrap-style:square'>
2633 <v:imagedata src="SequentialTutorial_files/image041.png" o:title=""/>
2634</v:shape><![endif]--><![if !vml]><img width=366 height=122
2635src="SequentialTutorial_files/image041.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
2636
2637<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>After
2638doing </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2639major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b
2640style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2641mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential
2642Results</span></b> item in the data tree is automatically selected, which
2643displays a summary of the refinement results as a large table. </p>
2644
2645<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2646
2647<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2648mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79" o:spid="_x0000_i1035"
2649 type="#_x0000_t75" style='width:6in;height:247.5pt;visibility:visible;
2650 mso-wrap-style:square'>
2651 <v:imagedata src="SequentialTutorial_files/image042.png" o:title=""/>
2652</v:shape><![endif]--><![if !vml]><img width=576 height=330
2653src="SequentialTutorial_files/image043.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2654
2655<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2656
2657<p class=MsoListParagraphCxSpMiddle>The second column shows the weighted
2658profile R-factor, from each fit. This shows a steady increase with temperature,
2659as might be expected if there were a systematic change in some sample
2660parameters, such as strain or background or even atomic coordinates (which have
2661not yet been fit). The &#916;&#967;<sup>2</sup> value in the third column shows
2662the percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
2663(If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
26642.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
2665can see that only one refinement failed to converge. However, these shifts are
2666still quite small, so that there is no reason to provide further cycles of
2667refinement without adding new variable parameters. </p>
2668
2669<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2670
2671<p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the
2672sample parameters that vary across the datasets, here only temperature and then
2673the direct cell lattice constants for each phase, generated from the A<i
2674style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style:
2675normal'>ij</i> terms. Scrolling further shows the values of each refined
2676parameter. </p>
2677
2678<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2679
2680<p class=MsoListParagraphCxSpMiddle>Before going further, it is useful to
2681review the trends in the lattice parameters as a sanity check. This can be done
2682by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the
2683table</span>, such as the <b style='mso-bidi-font-weight:normal'><span
2684style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2685mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays
2686this plot:</p>
2687
2688<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2689
2690<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2691mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_80" o:spid="_x0000_i1034"
2692 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2693 mso-wrap-style:square'>
2694 <v:imagedata src="SequentialTutorial_files/image044.png" o:title=""/>
2695</v:shape><![endif]--><![if !vml]><img width=576 height=494
2696src="SequentialTutorial_files/image045.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2697
2698<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2699
2700<p class=MsoListParagraphCxSpMiddle>Pressing the “<b style='mso-bidi-font-weight:
2701normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2702major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon or <span
2703style='mso-bidi-font-weight:bold'>pressing the “</span><b><span
2704style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2705mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
2706bold'>” key</span> brings up a menu where the x-axis can be selected as
2707Temperature. If the plot fails to update, click on another column and then
2708return to the original column. </p>
2709
2710<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2711
2712<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2713mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81" o:spid="_x0000_i1033"
2714 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2715 mso-wrap-style:square'>
2716 <v:imagedata src="SequentialTutorial_files/image046.png" o:title=""/>
2717</v:shape><![endif]--><![if !vml]><img width=576 height=494
2718src="SequentialTutorial_files/image047.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
2719
2720<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2721
2722<h1>Step 7: Continue the sequential refinement. </h1>
2723
2724<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2725
2726<p class=MsoNormal>At this point we choose to continue the refinements from
2727their current values (note that the <b style='mso-bidi-font-weight:normal'><span
2728style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2729mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b>
2730checkbox is automatically unchecked after a successful sequential refinement)
2731including some additional parameters in the refinement. We will do this is a
2732few steps. </p>
2733
2734<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2735style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2736style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2737style='mso-bidi-font-weight:bold'>Restore the refinement of background
2738parameters</span> as before for any one histogram and then <span
2739style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span
2740style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2741mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy
2742these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight:
2743normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2744major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the
2745parameter values as well; probably don’t want to do that here. </p>
2746
2747<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2748
2749<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2750style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2751style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Likewise,
2752<span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
2753style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2754mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again
2755use the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2756major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span
2757style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p>
2758
2759<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2760
2761<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2762style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2763style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
2764Phase parameters <span style='mso-bidi-font-weight:bold'>add the three
2765broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and do <b
2766style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2767mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2768major-latin'>Edit Phase/Copy flags</span></b>. (Important: not Copy!) For the <span
2769style='mso-bidi-font-weight:bold'>CuO phase, add the single sample broadening
2770term and the remaining lattice parameter</span> via the <b style='mso-bidi-font-weight:
2771normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2772major-latin;mso-hansi-theme-font:major-latin'>D13</span></b> term.<span
2773style='mso-spacerun:yes'>  </span>Again, do <b style='mso-bidi-font-weight:
2774normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2775major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2776Phase/Copy flags</span></b>. Note that an additional step is needed in order to
2777vary Phase fractions, as will be discussed below. </p>
2778
2779<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2780
2781<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2782style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2783style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2784the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2785mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2786refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2787fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2788values between 13.8 and 17.</p>
2789
2790<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2791
2792<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2793style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2794style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
2795can now add the phase fractions into the refinement, by clicking on the <b
2796style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2797mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
2798fraction</span></b> checkbox and do <b style='mso-bidi-font-weight:normal'><span
2799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2800mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit Phase/C</span></b><b
2801style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2802mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>opy Flags</span></b>
2803from the menu for both phases. However, if the refinement is attempted it will
2804proceed but will not constrain the two phase fractions to sum to one for all
2805but the 1<sup>st</sup> histogram. See <b style='mso-bidi-font-weight:normal'><span
2806style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2807mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>::constr0</span></b>,
2808<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2809mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2810major-latin'>1:*:Scale</span></b> and <b style='mso-bidi-font-weight:normal'><span
2811style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2812mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>0:*:Scale</span></b>
2813below.</p>
2814
2815<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2816mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_82" o:spid="_x0000_i1032"
2817 type="#_x0000_t75" style='width:6in;height:247.5pt;visibility:visible;
2818 mso-wrap-style:square'>
2819 <v:imagedata src="SequentialTutorial_files/image048.png" o:title=""/>
2820</v:shape><![endif]--><![if !vml]><img width=576 height=330
2821src="SequentialTutorial_files/image049.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
2822
2823<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2824
2825<p class=MsoNormal style='margin-left:.5in'>To fix this, one additional step is
2826needed to switch the constraints to work properly. Note that constraint we
2827defined before (on <b style='mso-bidi-font-weight:normal'><span
2828style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2829mso-hansi-theme-font:major-latin'>0:0:Scale</span></b> and <b style='mso-bidi-font-weight:
2830normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2831major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b>) pertains
2832only to the first histogram. Also a constraint is ignored if none of the
2833variables in it are included in the refinement, so this constraint only affects
2834the first histogram. We could set up a constraint for each histogram that has
2835been added, but this would be rather tedious to set up. The alternate is to set
2836up a constraint where a wildcard (<span style='font-family:Courier'>*</span>)
2837is used. Wildcards only apply to sequential fits and causes the current
2838histogram number to be inserted for the <span style='font-family:Courier'>*</span>
2839when each histogram is used. </p>
2840
2841<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2842
2843<p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span
2844style='mso-bidi-font-weight:bold'>click on the </span><b><span
2845style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2846mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight:
2847bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri",sans-serif;
2848mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select
2849tab/Histogram/Phase</span></b><span style='mso-bidi-font-weight:bold'> menu
2850item</span>, and then <span style='mso-bidi-font-weight:bold'>click on the </span><b><span
2851style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2852mso-hansi-theme-font:major-latin'>Edit Constr./Add constraint equation</span></b>
2853menu item. From the menu, we either <b><span style='font-family:"Calibri",sans-serif;
2854mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b><span
2855style='mso-bidi-font-weight:bold'> or </span><b><span style='font-family:"Calibri",sans-serif;
2856mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2857major-latin'>1:*:Scale</span></b><span style='mso-bidi-font-weight:bold'> wild
2858card phase fraction</span>; they are at the bottom of each set </p>
2859
2860<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2861style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2862 id="Picture_x0020_83" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:6in;
2863 height:276pt;visibility:visible;mso-wrap-style:square'>
2864 <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
2865</v:shape><![endif]--><![if !vml]><img width=576 height=368
2866src="SequentialTutorial_files/image051.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
2867
2868<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching
2869variable in the next window, so <span style='mso-bidi-font-weight:bold'>select
2870that and press </span><b><span style='font-family:"Calibri",sans-serif;
2871mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2872
2873<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2874mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1030"
2875 type="#_x0000_t75" style='width:6in;height:161.25pt;visibility:visible;
2876 mso-wrap-style:square'>
2877 <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/>
2878</v:shape><![endif]--><![if !vml]><img width=576 height=215
2879src="SequentialTutorial_files/image052.png" v:shapes="Picture_x0020_84"><![endif]></span></p>
2880
2881<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2882
2883<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
2884constraints will then be shown. </p>
2885
2886<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2887mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_85" o:spid="_x0000_i1029"
2888 type="#_x0000_t75" style='width:6in;height:137.25pt;visibility:visible;
2889 mso-wrap-style:square'>
2890 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/>
2891</v:shape><![endif]--><![if !vml]><img width=576 height=183
2892src="SequentialTutorial_files/image054.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
2893
2894<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2895
2896<p class=MsoListParagraphCxSpMiddle>These two constraints will interfere when
2897refining the with first histogram, so <span style='mso-bidi-font-weight:bold'>press
2898the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2899major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
2900style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
2901it.</p>
2902
2903<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2904style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2905 id="Picture_x0020_86" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:6in;
2906 height:137.25pt;visibility:visible;mso-wrap-style:square'>
2907 <v:imagedata src="SequentialTutorial_files/image055.png" o:title=""/>
2908</v:shape><![endif]--><![if !vml]><img width=576 height=183
2909src="SequentialTutorial_files/image056.png" v:shapes="Picture_x0020_86"><![endif]></span></p>
2910
2911<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2912
2913<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2914style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2915style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2916the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2917mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2918refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span>
2919Three new columns appear at the end of the table for <b style='mso-bidi-font-weight:
2920normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2921major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
2922by the constraint) and the initial variables, <b style='mso-bidi-font-weight:
2923normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2924major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
2925style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2926mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>.
2927Changes to the R<sub>wp</sub> values are quite small, even though the value for
2928the minor phase changes significantly. This indicates that the refinement is
2929relatively insensitive to these values. There are now values for all three
2930columns and the two scales add to one.</p>
2931
2932<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2933mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_88" o:spid="_x0000_i1027"
2934 type="#_x0000_t75" style='width:6in;height:198pt;visibility:visible;
2935 mso-wrap-style:square'>
2936 <v:imagedata src="SequentialTutorial_files/image057.png" o:title=""/>
2937</v:shape><![endif]--><![if !vml]><img width=576 height=264
2938src="SequentialTutorial_files/image058.png" v:shapes="Picture_x0020_88"><![endif]></span></p>
2939
2940<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the refinement
2941will be atomic parameters. Note that these are handled a bit differently than
2942the previous things we have refined. There is only one set of coordinates for
2943each phase and these will be refined for each histogram, but are not saved
2944individually, except in the summary table.<span style='mso-spacerun:yes'> 
2945</span>If we restart the refinement, the coordinates from the last histogram
2946will be used to fit the first. The Reverse order checkbox on the Controls
2947causes the sequential refinement to start with the last histogram, which would
2948avoid this problem. </p>
2949
2950<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2951
2952<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
2953the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2954major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
2955style='mso-bidi-font-weight:bold'> phase</span> to and then the <b
2956style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2957mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b>
2958tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span
2959style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2960mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight:
2961bold'> label</span> at the top of the atoms table, a refinement controls dialog
2962opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span
2963style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2964mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight:
2965bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and
2966</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2967major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic
2968displacement (Uiso) values.<span style='mso-spacerun:yes'>  </span><span
2969style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family:
2970"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2971major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p>
2972
2973<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2974mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_89" o:spid="_x0000_i1026"
2975 type="#_x0000_t75" style='width:171.75pt;height:150pt;visibility:visible;
2976 mso-wrap-style:square'>
2977 <v:imagedata src="SequentialTutorial_files/image059.png" o:title=""/>
2978</v:shape><![endif]--><![if !vml]><img width=229 height=200
2979src="SequentialTutorial_files/image059.png" v:shapes="Picture_x0020_89"><![endif]></span></p>
2980
2981<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
2982
2983<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2984mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_90" o:spid="_x0000_i1025"
2985 type="#_x0000_t75" style='width:6in;height:126pt;visibility:visible;
2986 mso-wrap-style:square'>
2987 <v:imagedata src="SequentialTutorial_files/image060.png" o:title=""/>
2988</v:shape><![endif]--><![if !vml]><img width=576 height=168
2989src="SequentialTutorial_files/image061.png" v:shapes="Picture_x0020_90"><![endif]></span></p>
2990
2991<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
2992directly in all histograms, no Copy or Copy flags menu item is needed or even
2993available. </p>
2994
2995<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2996
2997<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2998style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2999style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
3000the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
3001mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
3002refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
3003fits are significantly improved at higher temperatures, with R<sub>wp</sub>
3004values between 13.8 and 16.4. Be sure to save the project file by <span
3005style='mso-bidi-font-weight:bold'>selecting the </span><b><span
3006style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3007mso-hansi-theme-font:major-latin'>File/Save project</span></b><span
3008style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a
3009later tutorial.</p>
3010
3011<p>This completes the sequential refinement tutorial, although many more things
3012could be attempted to further improve the refinement quality. In the <b
3013style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3014mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric
3015Fitting and Pseudo Variables for Sequential Fits</span></b> tutorial, functions
3016of fitted parameters are computed and plotted and results are fitted to
3017equations of state.</p>
3018
3019</div>
3020
3021</body>
3022
3023</html>
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