source: Tutorials/SeqRefine/SequentialTutorial.htm @ 2353

Last change on this file since 2353 was 1752, checked in by vondreele, 7 years ago

add missing figs.

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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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682        panose-1:2 11 6 9 7 2 5 8 2 4;
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716@font-face
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728        mso-font-pitch:fixed;
729        mso-font-signature:-536870145 1791491579 18 0 131231 0;}
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743h1
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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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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;}
925span.BalloonTextChar
926        {mso-style-name:"Balloon Text Char";
927        mso-style-noshow:yes;
928        mso-style-priority:99;
929        mso-style-unhide:no;
930        mso-style-locked:yes;
931        mso-style-parent:"";
932        mso-style-link:"Balloon Text";
933        mso-ansi-font-size:9.0pt;
934        mso-bidi-font-size:9.0pt;
935        font-family:"Lucida Grande";
936        mso-ascii-font-family:"Lucida Grande";
937        mso-hansi-font-family:"Lucida Grande";
938        mso-bidi-font-family:"Lucida Grande";}
939.MsoChpDefault
940        {mso-style-type:export-only;
941        mso-default-props:yes;
942        font-size:10.0pt;
943        mso-ansi-font-size:10.0pt;
944        mso-bidi-font-size:10.0pt;
945        font-family:"Cambria",serif;
946        mso-ascii-font-family:Cambria;
947        mso-fareast-font-family:"MS Mincho";
948        mso-hansi-font-family:Cambria;}
949@page WordSection1
950        {size:8.5in 11.0in;
951        margin:1.0in 1.25in 1.0in 1.25in;
952        mso-header-margin:.5in;
953        mso-footer-margin:.5in;
954        mso-paper-source:0;}
955div.WordSection1
956        {page:WordSection1;}
957 /* List Definitions */
958 @list l0
959        {mso-list-id:177306416;
960        mso-list-type:hybrid;
961        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
962@list l0:level1
963        {mso-level-tab-stop:none;
964        mso-level-number-position:left;
965        text-indent:-.25in;}
966@list l0:level2
967        {mso-level-number-format:alpha-lower;
968        mso-level-tab-stop:none;
969        mso-level-number-position:left;
970        text-indent:-.25in;}
971@list l0:level3
972        {mso-level-number-format:roman-lower;
973        mso-level-tab-stop:none;
974        mso-level-number-position:right;
975        text-indent:-9.0pt;}
976@list l0:level4
977        {mso-level-tab-stop:none;
978        mso-level-number-position:left;
979        text-indent:-.25in;}
980@list l0:level5
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:level6
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:level7
991        {mso-level-tab-stop:none;
992        mso-level-number-position:left;
993        text-indent:-.25in;}
994@list l0:level8
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:level9
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 l1
1005        {mso-list-id:257300979;
1006        mso-list-type:hybrid;
1007        mso-list-template-ids:-1964622610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1008@list l1:level1
1009        {mso-level-tab-stop:none;
1010        mso-level-number-position:left;
1011        text-indent:-.25in;}
1012@list l1:level2
1013        {mso-level-number-format:alpha-lower;
1014        mso-level-tab-stop:none;
1015        mso-level-number-position:left;
1016        text-indent:-.25in;}
1017@list l1:level3
1018        {mso-level-number-format:roman-lower;
1019        mso-level-tab-stop:none;
1020        mso-level-number-position:right;
1021        text-indent:-9.0pt;}
1022@list l1:level4
1023        {mso-level-tab-stop:none;
1024        mso-level-number-position:left;
1025        text-indent:-.25in;}
1026@list l1:level5
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:level6
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:level7
1037        {mso-level-tab-stop:none;
1038        mso-level-number-position:left;
1039        text-indent:-.25in;}
1040@list l1:level8
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:level9
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 l2
1051        {mso-list-id:321734847;
1052        mso-list-type:hybrid;
1053        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1054@list l2:level1
1055        {mso-level-tab-stop:none;
1056        mso-level-number-position:left;
1057        text-indent:-.25in;}
1058@list l2:level2
1059        {mso-level-number-format:alpha-lower;
1060        mso-level-tab-stop:none;
1061        mso-level-number-position:left;
1062        text-indent:-.25in;}
1063@list l2:level3
1064        {mso-level-number-format:roman-lower;
1065        mso-level-tab-stop:none;
1066        mso-level-number-position:right;
1067        text-indent:-9.0pt;}
1068@list l2:level4
1069        {mso-level-tab-stop:none;
1070        mso-level-number-position:left;
1071        text-indent:-.25in;}
1072@list l2:level5
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:level6
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:level7
1083        {mso-level-tab-stop:none;
1084        mso-level-number-position:left;
1085        text-indent:-.25in;}
1086@list l2:level8
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:level9
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 l3
1097        {mso-list-id:375742000;
1098        mso-list-type:hybrid;
1099        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1100@list l3:level1
1101        {mso-level-tab-stop:none;
1102        mso-level-number-position:left;
1103        text-indent:-.25in;}
1104@list l3:level2
1105        {mso-level-number-format:alpha-lower;
1106        mso-level-tab-stop:none;
1107        mso-level-number-position:left;
1108        text-indent:-.25in;}
1109@list l3:level3
1110        {mso-level-number-format:roman-lower;
1111        mso-level-tab-stop:none;
1112        mso-level-number-position:right;
1113        text-indent:-9.0pt;}
1114@list l3:level4
1115        {mso-level-tab-stop:none;
1116        mso-level-number-position:left;
1117        text-indent:-.25in;}
1118@list l3:level5
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:level6
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:level7
1129        {mso-level-tab-stop:none;
1130        mso-level-number-position:left;
1131        text-indent:-.25in;}
1132@list l3:level8
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:level9
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 l4
1143        {mso-list-id:931935216;
1144        mso-list-type:hybrid;
1145        mso-list-template-ids:-1849530802 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1146@list l4:level1
1147        {mso-level-tab-stop:none;
1148        mso-level-number-position:left;
1149        margin-left:.75in;
1150        text-indent:-.25in;}
1151@list l4:level2
1152        {mso-level-number-format:alpha-lower;
1153        mso-level-tab-stop:none;
1154        mso-level-number-position:left;
1155        margin-left:1.25in;
1156        text-indent:-.25in;}
1157@list l4:level3
1158        {mso-level-number-format:roman-lower;
1159        mso-level-tab-stop:none;
1160        mso-level-number-position:right;
1161        margin-left:1.75in;
1162        text-indent:-9.0pt;}
1163@list l4:level4
1164        {mso-level-tab-stop:none;
1165        mso-level-number-position:left;
1166        margin-left:2.25in;
1167        text-indent:-.25in;}
1168@list l4:level5
1169        {mso-level-number-format:alpha-lower;
1170        mso-level-tab-stop:none;
1171        mso-level-number-position:left;
1172        margin-left:2.75in;
1173        text-indent:-.25in;}
1174@list l4:level6
1175        {mso-level-number-format:roman-lower;
1176        mso-level-tab-stop:none;
1177        mso-level-number-position:right;
1178        margin-left:3.25in;
1179        text-indent:-9.0pt;}
1180@list l4:level7
1181        {mso-level-tab-stop:none;
1182        mso-level-number-position:left;
1183        margin-left:3.75in;
1184        text-indent:-.25in;}
1185@list l4:level8
1186        {mso-level-number-format:alpha-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:left;
1189        margin-left:4.25in;
1190        text-indent:-.25in;}
1191@list l4:level9
1192        {mso-level-number-format:roman-lower;
1193        mso-level-tab-stop:none;
1194        mso-level-number-position:right;
1195        margin-left:4.75in;
1196        text-indent:-9.0pt;}
1197@list l5
1198        {mso-list-id:1447852064;
1199        mso-list-type:hybrid;
1200        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1201@list l5:level1
1202        {mso-level-tab-stop:none;
1203        mso-level-number-position:left;
1204        text-indent:-.25in;}
1205@list l5:level2
1206        {mso-level-number-format:alpha-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:left;
1209        text-indent:-.25in;}
1210@list l5:level3
1211        {mso-level-number-format:roman-lower;
1212        mso-level-tab-stop:none;
1213        mso-level-number-position:right;
1214        text-indent:-9.0pt;}
1215@list l5:level4
1216        {mso-level-tab-stop:none;
1217        mso-level-number-position:left;
1218        text-indent:-.25in;}
1219@list l5:level5
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:level6
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:level7
1230        {mso-level-tab-stop:none;
1231        mso-level-number-position:left;
1232        text-indent:-.25in;}
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1358<![endif]-->
1359<meta name=Title content="">
1360<meta name=Keywords content="">
1361<!--[if gte mso 9]><xml>
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1367</head>
1368
1369<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1370
1371<div class=WordSection1>
1372
1373<h1>Sequential refinement of multiple datasets – CuCr<sub>2</sub>O<sub>4</sub>
1374from 7K to 300K</h1>
1375
1376<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1377
1378<p class=MsoNormal>Sequential refinement is a way to fit a series of datasets
1379with a set of closely related models that evolve over the course of the
1380measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
1381be performed in three different ways: </p>
1382
1383<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
1384text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1385style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1386style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1387differing starting parameters for each histogram</p>
1388
1389<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
1390auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1391style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1392style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1393the same starting parameters for each histogram</p>
1394
1395<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
1396text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1397style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1398style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>where
1399the resulting parameters after refinement with a histogram are used as the
1400starting point for the next histogram.</p>
1401
1402<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1403
1404<p class=MsoNormal>In this example, we will fit a temperature series. Note that
1405it is also possible to fit a temperature series as a combined refinement and,
1406as will be seen, one can still deal with thermal expansion (using the
1407Hydrostatic/Elastic strain terms), but a combined refinement would average the
1408atomic parameters across all temperatures. A sequential refinement allows each
1409data set to determine the atomic parameters; their variation with temperature
1410might be of interest.</p>
1411
1412<p class=MsoNormal>If you have not done so already, start GSAS-II. Some of the
1413pictures in this tutorial are from a Mac OSX machine; these illustrate the
1414differences in menu location from Windows/Linux machines.<span
1415style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast'><o:p></o:p></span></p>
1416
1417<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1418
1419<p class=MsoNormal>This example assumes that one is already familiar with use
1420of GSAS-II for simple refinements.</p>
1421
1422<h1>Step 1: Fit a single temperature. </h1>
1423
1424<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1425
1426<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1427style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1428style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shapetype
1429 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1430 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1431 <v:stroke joinstyle="miter"/>
1432 <v:formulas>
1433  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1434  <v:f eqn="sum @0 1 0"/>
1435  <v:f eqn="sum 0 0 @1"/>
1436  <v:f eqn="prod @2 1 2"/>
1437  <v:f eqn="prod @3 21600 pixelWidth"/>
1438  <v:f eqn="prod @3 21600 pixelHeight"/>
1439  <v:f eqn="sum @0 0 1"/>
1440  <v:f eqn="prod @6 1 2"/>
1441  <v:f eqn="prod @7 21600 pixelWidth"/>
1442  <v:f eqn="sum @8 21600 0"/>
1443  <v:f eqn="prod @7 21600 pixelHeight"/>
1444  <v:f eqn="sum @10 21600 0"/>
1445 </v:formulas>
1446 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1447 <o:lock v:ext="edit" aspectratio="t"/>
1448</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_s1046" type="#_x0000_t75"
1449 style='position:absolute;left:0;text-align:left;margin-left:151.8pt;
1450 margin-top:0;width:203pt;height:69.5pt;z-index:251659264;visibility:visible;
1451 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1452 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1453 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1454 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1455 mso-position-vertical-relative:margin;mso-width-percent:0;
1456 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1457 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/>
1458 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1459</v:shape><![endif]--><![if !vml]><img width=271 height=93
1460src="SequentialTutorial_files/image002.jpg" align=right hspace=12 v:shapes="Picture_x0020_1"><![endif]>Use
1461the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1462mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu item</span></b>
1463to read the phase information </p>
1464
1465<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1466
1467<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1468style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1469style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>In
1470the file browser dialog window that is created, <span style='mso-bidi-font-weight:
1471bold'>change the file type from<b> “</b></span><b><span style='font-family:
1472"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1473major-latin'>CIF file</span>” </b><span style='mso-bidi-font-weight:bold'>to<b>
1474“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1475major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>”</b> and <span
1476style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1477style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1478mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1479bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight:
1480normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1481major-latin;mso-hansi-theme-font:major-latin'>exercises/SeqRefine</span></b>).
1482Another dialog window will be created showing all the files in the zip archive.
1483To simplify the view to only show the phase files, type “<b style='mso-bidi-font-weight:
1484normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1485major-latin;mso-hansi-theme-font:major-latin'>cif</span></b>” (or “<b
1486style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1487mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b>”
1488– case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select
1489the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1490major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span> </b><span
1491style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1492style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1493mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight:
1494bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1495mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1496</p>
1497
1498<p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the
1499CuO.cif already exist, you will be asked to OK overwriting them.)</p>
1500
1501<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1502
1503<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1504style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1505style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
1506will be asked sequentially for the name for each phase. The defaults (<b
1507style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1508mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>
1509and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1510mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
1511are fine, so <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1512major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span
1513style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span
1514style='mso-spacerun:yes'>  </span></p>
1515
1516<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1517
1518<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1519style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1520style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
1521 id="Picture_x0020_21" o:spid="_x0000_s1045" type="#_x0000_t75" style='position:absolute;
1522 left:0;text-align:left;margin-left:161.8pt;margin-top:0;width:213pt;height:89pt;
1523 z-index:251675648;visibility:visible;mso-wrap-style:square;
1524 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1525 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1526 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1527 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1528 mso-position-vertical-relative:margin;mso-width-percent:0;
1529 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1530 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/>
1531 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1532</v:shape><![endif]--><![if !vml]><img width=284 height=119
1533src="SequentialTutorial_files/image004.jpg" align=right hspace=12 v:shapes="Picture_x0020_21"><![endif]><span
1534style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight:
1535normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1536major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span
1537style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1538mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
1539to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
1540“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1541major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>” </b><span
1542style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1543style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1544mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1545bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1546mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>
1547(use of the filter can again be helpful) and <span style='mso-bidi-font-weight:
1548bold'>press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1549mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1550</p>
1551
1552<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape
1553  id="Picture_x0020_3" o:spid="_x0000_s1044" type="#_x0000_t75" style='position:absolute;
1554  left:0;text-align:left;margin-left:36pt;margin-top:0;width:161.7pt;height:157.3pt;
1555  z-index:251676672;visibility:visible;mso-wrap-style:square;
1556  mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1557  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1558  mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
1559  mso-position-horizontal-relative:text;mso-position-vertical:absolute;
1560  mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1561  mso-width-relative:page;mso-height-relative:page'>
1562  <v:imagedata src="SequentialTutorial_files/image005.png" o:title=""/>
1563  <w:wrap type="topAndBottom"/>
1564 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
1565 <table cellpadding=0 cellspacing=0>
1566  <tr>
1567   <td width=48 height=0></td>
1568  </tr>
1569  <tr>
1570   <td></td>
1571   <td><img width=216 height=210 src="SequentialTutorial_files/image006.png"
1572   v:shapes="Picture_x0020_3"></td>
1573  </tr>
1574 </table>
1575 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
1576style='mso-ignore:vglayout' clear=ALL>
1577You will be shown the first few lines from the file. Confirm that the selected
1578file is correct by <span style='mso-bidi-font-weight:bold'>pressing<b> </b></span><b><span
1579style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1580mso-hansi-theme-font:major-latin'>OK</span>.</b> </p>
1581
1582<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1583mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_1" o:spid="_x0000_i1057"
1584 type="#_x0000_t75" style='width:237.75pt;height:125.25pt;visibility:visible;
1585 mso-wrap-style:square'>
1586 <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/>
1587</v:shape><![endif]--><![if !vml]><img width=317 height=167
1588src="SequentialTutorial_files/image008.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1589
1590<p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file
1591with the matching name (<b style='mso-bidi-font-weight:normal'><span
1592style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1593mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p>
1594
1595<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1596
1597<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1598style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1599style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Map
1600the phases to the data: After reading in the dataset, a window used to select
1601phases is shown. <span style='mso-bidi-font-weight:bold'>Select both phases and
1602press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1603mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span
1604style='mso-spacerun:yes'>  </span></p>
1605
1606<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1607mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2" o:spid="_x0000_i1056"
1608 type="#_x0000_t75" style='width:176.25pt;height:146.25pt;visibility:visible;
1609 mso-wrap-style:square'>
1610 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/>
1611</v:shape><![endif]--><![if !vml]><img width=235 height=195
1612src="SequentialTutorial_files/image010.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1613
1614<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1615
1616<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1617style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1618style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
1619 id="Picture_x0020_4" o:spid="_x0000_s1043" type="#_x0000_t75" style='position:absolute;
1620 left:0;text-align:left;margin-left:199.05pt;margin-top:0;width:250.25pt;
1621 height:127.15pt;z-index:251677696;visibility:visible;mso-wrap-style:square;
1622 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1623 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1624 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1625 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1626 mso-position-vertical-relative:margin;mso-width-percent:0;
1627 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1628 <v:imagedata src="SequentialTutorial_files/image011.png" o:title=""/>
1629 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1630</v:shape><![endif]--><![if !vml]><img width=334 height=170
1631src="SequentialTutorial_files/image012.png" align=right hspace=12 v:shapes="Picture_x0020_4"><![endif]>We
1632want to fit the lattice parameters, background, and a phase fraction
1633initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
1634are used, we will refine both phase fractions, but constrain their sum to be
1635one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
1636the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1637major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span
1638style='mso-bidi-font-weight:bold'>item</span> in the data tree and the <b><span
1639style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1640mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span> </b><span
1641style='mso-bidi-font-weight:bold'>menu<span style='mso-spacerun:yes'> 
1642</span>item</span>, and then <span style='mso-bidi-font-weight:bold'>click on
1643the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1644major-latin;mso-hansi-theme-font:major-latin'>Edit/Add</span> </b><b><span
1645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1646mso-hansi-theme-font:major-latin'>constraint</span></b><span style='mso-bidi-font-weight:
1647bold'> menu item<b>.</b></span></p>
1648
1649<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1650mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1055"
1651 type="#_x0000_t75" style='width:78pt;height:54pt;visibility:visible;
1652 mso-wrap-style:square'>
1653 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
1654</v:shape><![endif]--><![if !vml]><img width=104 height=72
1655src="SequentialTutorial_files/image014.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
1656style='mso-spacerun:yes'> </span></p>
1657
1658<p class=MsoListParagraphCxSpMiddle>In the next window use a <b
1659style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1660mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b>
1661of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1662mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b>
1663to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select
1664the phase fraction for the first phase<b> </b></span><b><span style='font-family:
1665"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1666major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight:
1667normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1668major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span
1669style='font-family:Courier'>,</span> would work too) </p>
1670
1671<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1672mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1054"
1673 type="#_x0000_t75" style='width:327.75pt;height:129pt;visibility:visible;
1674 mso-wrap-style:square'>
1675 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
1676</v:shape><![endif]--><![if !vml]><img width=437 height=172
1677src="SequentialTutorial_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
1678style='mso-spacerun:yes'> </span></p>
1679
1680<p class=MsoListParagraphCxSpMiddle>In the next window, either <span
1681style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span
1682style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1683mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span
1684style='font-family:Courier'>)</span></b><span style='font-family:"Cambria",serif;
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select
1686all phases (</span><b style='mso-bidi-font-weight:normal'><span
1687style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1688mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family:
1689"Cambria",serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p>
1690
1691<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1692mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1053"
1693 type="#_x0000_t75" style='width:338.25pt;height:129.75pt;visibility:visible;
1694 mso-wrap-style:square'>
1695 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
1696</v:shape><![endif]--><![if !vml]><img width=451 height=173
1697src="SequentialTutorial_files/image018.png" v:shapes="Picture_x0020_10"><![endif]></span><span
1698style='font-family:"Cambria",serif'><o:p></o:p></span></p>
1699
1700<p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which
1701forces the sum to be 1. (If the desired sum was different or different
1702multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span
1703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1704mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p>
1705
1706<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1707mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1052"
1708 type="#_x0000_t75" style='width:254.25pt;height:129pt;visibility:visible;
1709 mso-wrap-style:square'>
1710 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
1711</v:shape><![endif]--><![if !vml]><img width=339 height=172
1712src="SequentialTutorial_files/image020.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1713
1714<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1715
1716<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1717style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
1718style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1719we select the variables to refine. </p>
1720
1721<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1722
1723<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select
1724the first phase</span> (<b style='mso-bidi-font-weight:normal'><span
1725style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1726mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight:
1727bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
1728mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
1729cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b
1730style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1731mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b>
1732tab). (On a Mac you will likely need to click on the triangle to the left of
1733the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1734mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
1735entry to “open” the tree item). We also want to refine the phase fraction for this
1736phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1737style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1738mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
1739bold'>tab, click on<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1740mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>show PWDR
1741OH_00.fxye Bank 1</span></b> and <span style='mso-bidi-font-weight:bold'>click
1742on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1743mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
1744fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause
1745that to be refined.<span style='mso-spacerun:yes'>  </span></p>
1746
1747<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1748mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1051"
1749 type="#_x0000_t75" style='width:260.25pt;height:99pt;visibility:visible;
1750 mso-wrap-style:square'>
1751 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
1752</v:shape><![endif]--><![if !vml]><img width=347 height=132
1753src="SequentialTutorial_files/image022.jpg" v:shapes="Picture_x0020_7"><![endif]></span></p>
1754
1755<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b
1756style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1757mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>),
1758by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data
1759tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1760style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1761mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight:
1762bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1763style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1764mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also
1765want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight:
1766bold'>select the </span><b><span style='font-family:"Calibri",sans-serif;
1767mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
1768style='mso-bidi-font-weight:bold'>tab, click on<b> </b></span><b><span
1769style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1770mso-hansi-theme-font:major-latin'>show PWDR OH_00.fxye Bank 1</span></b> and <span
1771style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1772style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1773mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span
1774style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span
1775style='mso-spacerun:yes'>  </span>Also <span style='mso-bidi-font-weight:bold'>click
1776on the single<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1777mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b>
1778(isotropic) term for this second phase.</p>
1779
1780<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1781
1782<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
1783 o:spid="_x0000_s1042" type="#_x0000_t75" style='position:absolute;left:0;
1784 text-align:left;margin-left:208.5pt;margin-top:891.2pt;width:259.7pt;height:92.55pt;
1785 z-index:251678720;visibility:visible;mso-wrap-style:square;
1786 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1787 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1788 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1789 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1790 mso-position-vertical-relative:margin;mso-width-percent:0;
1791 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1792 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
1793 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1794</v:shape><![endif]--><![if !vml]><img width=346 height=123
1795src="SequentialTutorial_files/image024.png" align=right hspace=12 v:shapes="Picture_x0020_14"><![endif]>Also
1796<span style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1798mso-hansi-theme-font:major-latin'>Background</span> </b><span style='mso-bidi-font-weight:
1799bold'>entry</span> under <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> in the
1802GSAS-II data tree (for a Mac, you will likely need to click on the triangle to
1803the left of the entry to “open” the tree item.) Confirm that <b
1804style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1805mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background
1806function</span></b> should already be set as <b style='mso-bidi-font-weight:
1807normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1808major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b> and the <b
1809style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1810mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b>
1811flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span
1812style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1813mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight:
1814bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1815mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b>
1816to introduce more background terms. </p>
1817
1818<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1819
1820<p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b
1821style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1822mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1823Parameters</span></b> entry should already be set as refined by default, but
1824you may want to confirm this.</p>
1825
1826<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1827
1828<p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in
1829these data is spurious. It is known to arise from the kapton window in the
1830cryostat used for sample cooling; this was confirmed by collecting data without
1831a sample. We could model this peak, but it is easier to simply drop the data
1832below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight:
1833normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1834style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1835mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight:
1836bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span
1837style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1838mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b
1839style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1840mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/changed</span></b>
1841box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span
1842style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1843mso-hansi-theme-font:major-latin'>4.5</span>.</b> <b style='mso-bidi-font-weight:
1844normal'><i style='mso-bidi-font-style:normal'><u>Important</u></i></b>: you will
1845have to select the data box (it will turn blue) and then enter the number (<b
1846style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1847mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>4.5</span></b>)
1848and then click on some other box in the window so that the change registers. </p>
1849
1850<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1851
1852<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1853style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
1854style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
1855 id="Picture_x0020_15" o:spid="_x0000_s1041" type="#_x0000_t75" style='position:absolute;
1856 left:0;text-align:left;margin-left:102.2pt;margin-top:-53.75pt;width:153.4pt;
1857 height:236.55pt;z-index:251679744;visibility:visible;mso-wrap-style:square;
1858 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1859 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1860 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1861 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1862 mso-position-vertical-relative:margin;mso-width-percent:0;
1863 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1864 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
1865 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1866</v:shape><![endif]--><![if !vml]><img width=205 height=315
1867src="SequentialTutorial_files/image026.png" align=right hspace=12 v:shapes="Picture_x0020_15"><![endif]>Optional:
1868confirm that the initial parameters have been selected correctly for refinement
1869using <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1870style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1871mso-hansi-theme-font:major-latin'>Calculate/View LS parms</span> </b><span
1872style='mso-bidi-font-weight:bold'>menu item</span> for the main GSAS-II data
1873ttree window. There will be 15 refined parameters: <span style='font-family:
1874Courier'>0::A</span>x (x=0,1,2) and <span style='font-family:Courier'>1::A</span>x
1875(x=0,1,2,4), the reciprocal lattice metric terms for each phase; <span
1876style='font-family:Courier'>:0:Scale</span>, the histogram scale factor, <span
1877style='font-family:Courier'>:0:Back:</span>x (x=0-5), the six background
1878coefficients and <span style='font-family:Courier'>::constr0</span> which is
1879generated from the constraints. The phase factors, x<span style='font-family:
1880Courier'>:0:Scale</span> (x=1,2) are shown as constrained. </p>
1881
1882<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1883
1884<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1885style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
1886style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1887style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family:
1888"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1889major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'>
1890main GSAS-II menu item</span> to initiate the refinement. Since the project has
1891not been saved, you will be asked to select a name (and optionally a directory)
1892for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'>  </span>The
1893file name <span style='font-family:Courier'>SeqTut.gpx</span> is assumed here.
1894The refinement progresses quickly to a Rw of ~16%. </p>
1895
1896<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1897
1898<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1899style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
1900style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>There
1901are several additional variables that should now be added. One should always
1902refine a sample displacement parameter or perhaps instead a zero correction. In
1903this case, the best choice is to <span style='mso-bidi-font-weight:bold'>add
1904the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1905major-latin;mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
1906style='mso-bidi-font-weight:bold'>parameter</span> on the <b style='mso-bidi-font-weight:
1907normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1908major-latin;mso-hansi-theme-font:major-latin'>Sample Parameters</span></b>
1909section of histogram <b style='mso-bidi-font-weight:normal'><span
1910style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1911mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a
1912data range &gt;&gt;90 degrees is needed before the Sample Y displ. term can be
1913included). Note that since this instrument is very well characterized, there is
1914no need to refine any of the instrumental terms. </p>
1915
1916<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1917
1918<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
1919 o:spid="_x0000_s1040" type="#_x0000_t75" style='position:absolute;left:0;
1920 text-align:left;margin-left:230.4pt;margin-top:0;width:281.6pt;height:130.65pt;
1921 z-index:251666432;visibility:visible;mso-wrap-style:square;
1922 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1923 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1924 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1925 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1926 mso-position-vertical-relative:margin;mso-width-percent:0;
1927 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1928 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
1929 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1930</v:shape><![endif]--><![if !vml]><img width=375 height=174
1931src="SequentialTutorial_files/image028.png" align=right hspace=12 v:shapes="Picture_x0020_13"><![endif]><span
1932style='mso-fareast-language:EN-US;mso-no-proof:yes'>Selecting</span><b> </b><span
1933style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span style='font-family:
1934"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1935major-latin'>PWDR OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:
1936bold'>entry</span> shows the “Rietveld plot” and zooming in on different
1937regions of the pattern provides insight on how the fit could be improved. You
1938can alter the view to show the square root of the intensity (use the ‘<b
1939style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1940mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>S</span></b>’
1941key to toggle this). The background is not well fit in the low angle range and
1942examination shows a “hump” of low-angle scattering from ~4.5 to 6 degrees. This
1943is more easily fit by adding a background peak than extra terms to the
1944background function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
1945style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1946mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight:
1947bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span
1948style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1949mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span
1950style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family:
1951"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1952major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight:
1953bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1954mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span
1955style='mso-spacerun:yes'>  </span><span style='mso-bidi-font-weight:bold'>Change
1956the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span
1957style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1958mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak
1959center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1960mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b>
1961degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span
1962style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1963mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight:
1964bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri",sans-serif;
1965mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span
1966style='mso-bidi-font-weight:bold'>) to be refined</span>.<span
1967style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:normal'><i
1968style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must
1969click on another box to ensure that input is recorded.</p>
1970
1971<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1972
1973<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then
1974add the position of this peak to the fit. </p>
1975
1976<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1977
1978<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_16"
1979 o:spid="_x0000_s1039" type="#_x0000_t75" style='position:absolute;left:0;
1980 text-align:left;margin-left:211.1pt;margin-top:0;width:262.3pt;height:253.7pt;
1981 z-index:251680768;visibility:visible;mso-wrap-style:square;
1982 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1983 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1984 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1985 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1986 mso-position-vertical-relative:margin;mso-width-percent:0;
1987 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1988 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
1989 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1990</v:shape><![endif]--><![if !vml]><img width=350 height=338
1991src="SequentialTutorial_files/image030.png" align=right hspace=12 v:shapes="Picture_x0020_16"><![endif]>While
1992in other projects I might postpone this until later, we can also start on
1993improving the peak fit. We will do this by varying the sample broadening for
1994the major phase (since the instrumental terms are very good.) <span
1995style='mso-bidi-font-weight:bold'>Select the first phase (</span><b><span
1996style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1997mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span style='mso-bidi-font-weight:
1998bold'>)</span> and its <b><span style='font-family:"Calibri",sans-serif;
1999mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
2000style='mso-bidi-font-weight:bold'>tab</span>, <span style='mso-bidi-font-weight:
2001bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
2002mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span
2003style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
2004mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span
2005style='mso-bidi-font-weight:bold'> parameters</span> to add them to the
2006fit.<span style='mso-spacerun:yes'>  </span></p>
2007
2008<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2009
2010<p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a
2011repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to
2012improve to a wR of &lt;16%.</p>
2013
2014<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2015
2016<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
2017style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2018style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>We
2019can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span
2020style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2021mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight:
2022bold'>) for the background peak</span> in the refinement. Do this at the <b
2023style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2024mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
2025item, as before. Be sure to click on some other box after clicking on the
2026refine flag, so that the setting is recorded. </p>
2027
2028<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2029
2030<p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
2031the peak widths are still not as well fit as desired. Since strain broadening
2032seems more significant that sample broadening, we could use an anisotropic
2033strain model. Rather than choosing the relatively complex generalized model, we
2034can introduce only two terms with the uniaxial model.<span
2035style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
2036direction works best. Click on the first phase (<b style='mso-bidi-font-weight:
2037normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2038major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b
2039style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2040mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2041tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span
2042style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2043mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b
2044style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2045mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain
2046model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span
2047style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2048mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight:
2049bold'>for the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2050mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b
2051style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2052mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b>
2053. <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span
2054style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2055mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight:
2056bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2057major-latin;mso-hansi-theme-font:major-latin'>Axial mustrain</span>.</b> </p>
2058
2059<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2060
2061<p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to
2062drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span
2063style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2064mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows
2065that the goodness of fit (GOF) is 1.16 (corresponding to a reduced <b
2066style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
2067color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
2068While atomic parameters could now be refined, as shown in the plot, this is
2069clearly a good enough place to start refinement with all the datasets. </p>
2070
2071<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
2072mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1050"
2073 type="#_x0000_t75" style='width:339.75pt;height:255pt;visibility:visible;
2074 mso-wrap-style:square'>
2075 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
2076</v:shape><![endif]--><![if !vml]><img width=453 height=340
2077src="SequentialTutorial_files/image032.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
2078
2079<h1>Step 2: Prepare for sequential fit. </h1>
2080
2081<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
2082
2083<p class=MsoNormal>There is one significant difference between fitting a
2084sequence of datasets versus fitting a single data set. Rather than fitting
2085lattice constants (for which there will be only one set for each phase in the
2086entire refinement), we will use the Hydrostatic/Elastic strain terms
2087(parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
2088These items describe the change in lattice parameters and appear in the Phase
2089Data tab, where there is a set for each histogram assigned to the phase. We
2090will make a switch to use this for the current dataset, in preparation for the
2091sequential refinement with all datasets. </p>
2092
2093<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2094
2095<p class=MsoNormal>Also at this point we will temporarily remove variables that
2096could make the fit diverge as the lattice constants shift. As an example, when
2097initially fitting a model with peaks that overlap with the observed peaks, but
2098not very well, the fit might be improved by a change in the phase fractions
2099(that might eliminate our impurity CuO phase) or make peaks quite a bit broader
2100than appropriate, these changes are improbable and could result in a model that
2101is less correct than the starting point but still be a local LS minimum. In
2102such cases the best-fit model may never be found. Accordingly, we will turn off
2103refinement of all parameters except those that determine peak positions (the
2104Dxx terms) and the overall scale factor. We might include the background terms
2105since they are unlikely to affect convergence. </p>
2106
2107<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
2108
2109<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2110style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2111style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2112style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span
2113style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2114mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight:
2115bold'>and on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2116mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span>
2117</b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b
2118style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2119mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
2120cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off
2121refinement</span>. </p>
2122
2123<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2124style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2125 id="Picture_x0020_9" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:404.25pt;
2126 height:86.25pt;visibility:visible;mso-wrap-style:square'>
2127 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/>
2128</v:shape><![endif]--><![if !vml]><img width=539 height=115
2129src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
2130
2131<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2132
2133<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2134style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2135style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
2136the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2137mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2138tab, <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
2139style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2140mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight:
2141bold'>, </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2142major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2143style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
2144mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span
2145style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain
2146terms. While here, to simplify convergence for the sequential refinement, where
2147lattice constants change significantly, <span style='mso-bidi-font-weight:bold'>turn
2148off the refinement of the three peak width terms and the phase fraction</span>.
2149The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2150mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2151window should look something like</p>
2152
2153<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2154style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2155 id="Picture_x0020_72" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:264.75pt;
2156 height:254.25pt;visibility:visible;mso-wrap-style:square'>
2157 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
2158</v:shape><![endif]--><![if !vml]><img width=353 height=339
2159src="SequentialTutorial_files/image036.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
2160
2161<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2162
2163<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2164style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2165style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2166style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b
2167style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2168mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
2169and on the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2170major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span
2171style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span
2172style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2173mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span
2174style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p>
2175
2176<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2177
2178<p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri",sans-serif;
2179mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2180style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight:
2181bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
2182mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span
2183style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri",sans-serif;
2184mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2185style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family:
2186"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2187major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span>
2188to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn
2189off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> 
2190</span>We could refine the <b style='mso-bidi-font-weight:normal'><span
2191style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2192mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
2193CuO &#946;* angle), but we do not expect this to change much and expect the
2194refinement to be relatively insensitive to this, due to the small number of CuO
2195peaks that are in the pattern.)</p>
2196
2197<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2198
2199<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2200mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1047"
2201 type="#_x0000_t75" style='width:264pt;height:252.75pt;visibility:visible;
2202 mso-wrap-style:square'>
2203 <v:imagedata src="SequentialTutorial_files/image037.png" o:title="" croptop="2615f"
2204  cropbottom="5827f" cropleft="4311f" cropright="4217f"/>
2205</v:shape><![endif]--><![if !vml]><img width=352 height=337
2206src="SequentialTutorial_files/image038.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
2207
2208<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2209
2210<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2211style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2212style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
2213at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the
2214background refinement terms</span> by clicking on <b style='mso-bidi-font-weight:
2215normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2216major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the
2217histogram tree item and removing checks from all items (be sure to click
2218elsewhere in the window before going on to the next step.) </p>
2219
2220<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2221
2222<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_33"
2223 o:spid="_x0000_s1038" type="#_x0000_t75" style='position:absolute;left:0;
2224 text-align:left;margin-left:126.25pt;margin-top:682.5pt;width:177.45pt;
2225 height:234pt;z-index:251684864;visibility:visible;mso-wrap-style:square;
2226 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2227 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2228 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2229 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2230 mso-position-vertical-relative:margin;mso-width-percent:0;
2231 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2232 <v:imagedata src="SequentialTutorial_files/image039.png" o:title="" croptop="2496f"
2233  cropbottom="6233f" cropleft="6198f" cropright="5868f"/>
2234 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2235</v:shape><![endif]--><![if !vml]><img width=237 height=312
2236src="SequentialTutorial_files/image040.png" align=right hspace=12 v:shapes="Picture_x0020_33"><![endif]><span
2237style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2238 id="Picture_x0020_13" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:290.25pt;
2239 height:134.25pt;visibility:visible;mso-wrap-style:square'>
2240 <v:imagedata src="SequentialTutorial_files/image041.png" o:title="" croptop="4264f"
2241  cropbottom="9111f" cropleft="3592f" cropright="4103f"/>
2242</v:shape><![endif]--><![if !vml]><img width=387 height=179
2243src="SequentialTutorial_files/image042.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2244
2245<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2246
2247<p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample
2248Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span
2249style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2250mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
2251style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b
2252style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2253mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2254Parameters</span></b> item in the histogram entries.</p>
2255
2256<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2257
2258<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2259style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2260style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2261can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3
2262Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the
2263fit quality does not change, since these parameters are completely equivalent
2264to the previous. There may result in very non-zero values for the Dxx
2265parameters, but these are much smaller than their uncertainties and are thus
2266within noise of zero. </p>
2267
2268<h1>Step 3: Import the remaining datasets and duplicate information across
2269histograms.</h1>
2270
2271<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2272
2273<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2274histogram parameters as well as the phase/histogram parameters and set up to
2275perform a sequential fit. </p>
2276
2277<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2278
2279<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
2280style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2281style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2282 id="Picture_x0020_17" o:spid="_x0000_s1037" type="#_x0000_t75" style='position:absolute;
2283 left:0;text-align:left;margin-left:109.05pt;margin-top:576.2pt;width:160.25pt;
2284 height:156.85pt;z-index:251681792;visibility:visible;mso-wrap-style:square;
2285 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2286 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2287 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2288 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2289 mso-position-vertical-relative:margin;mso-width-percent:0;
2290 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2291 <v:imagedata src="SequentialTutorial_files/image043.png" o:title="" croptop="3745f"
2292  cropbottom="9062f" cropleft="6179f" cropright="6822f"/>
2293 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2294</v:shape><![endif]--><![if !vml]><img width=214 height=209
2295src="SequentialTutorial_files/image044.png" align=right hspace=12 v:shapes="Picture_x0020_17"><![endif]>The
2296remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span
2297style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2298mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
2299to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
2300</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2301major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span
2302style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span
2303style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2304mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span
2305style='mso-bidi-font-weight:bold'>Select all the .</span><b><span
2306style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2307mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight:
2308bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span
2309style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2310mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can
2311again be helpful to show just the data file; press <b style='mso-bidi-font-weight:
2312normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2313major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then
2314unselect the one unneeded file). </p>
2315
2316<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2317
2318<p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight:
2319bold'>select the instrument parameter file</span>. </p>
2320
2321<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2322mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1045"
2323 type="#_x0000_t75" style='width:298.5pt;height:203.25pt;visibility:visible;
2324 mso-wrap-style:square'>
2325 <v:imagedata src="SequentialTutorial_files/image045.png" o:title="" croptop="3160f"
2326  cropbottom="7136f" cropleft="3738f" cropright="3737f"/>
2327</v:shape><![endif]--><![if !vml]><img width=398 height=271
2328src="SequentialTutorial_files/image046.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2329
2330<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2331
2332<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set
2333all data sets to use the two phases</span>, as before in step 1 #6. </p>
2334
2335<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2336
2337<p class=MsoListParagraphCxSpMiddle>Note that the files must be read in in the
2338sequence they will be processed. This is not an issue here, but for some
2339sequential refinements, one may need to use multiple Import operations to read
2340the files in the desired order or rename files so they are listed in the
2341correct order in the file browser. </p>
2342
2343<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2344
2345<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
2346 o:spid="_x0000_s1036" type="#_x0000_t75" style='position:absolute;left:0;
2347 text-align:left;margin-left:105.35pt;margin-top:0;width:156.55pt;height:84.25pt;
2348 z-index:251667456;visibility:visible;mso-wrap-style:square;
2349 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2350 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2351 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2352 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
2353 mso-position-vertical-relative:margin;mso-width-percent:0;
2354 mso-height-percent:0;mso-width-relative:margin;mso-height-relative:page'>
2355 <v:imagedata src="SequentialTutorial_files/image047.png" o:title=""/>
2356 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2357</v:shape><![endif]--><![if !vml]><img width=209 height=112
2358src="SequentialTutorial_files/image048.png" align=right hspace=12 v:shapes="Picture_x0020_18"><![endif]>Optional:
2359Note that the default graphics mode is to display the last dataset read
2360in.<span style='mso-spacerun:yes'>  </span>If you want to see the entire
2361ensemble of data sets, click on the main entry for any of the datasets (for
2362example <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2363mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
2364OH_00.fxye Bank 1</span></b>), click on the frame of the plot window and press
2365the “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2366mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>m</span></b>”
2367key.<span style='mso-spacerun:yes'>  </span>(Alternately, press the “<b
2368style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2369mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b>”
2370icon from the list at the bottom of plot, between the “floppy disk” and
2371“question mark” icons and then select “<b style='mso-bidi-font-weight:normal'><span
2372style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2373mso-hansi-theme-font:major-latin'>m: toggle multidata plot</span></b>” from the
2374pop-up window). The ‘<b style='mso-bidi-font-weight:normal'><span
2375style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2376mso-hansi-theme-font:major-latin'>U</span></b>’, ’<b style='mso-bidi-font-weight:
2377normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2378major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’, ’<b
2379style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2380mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b>’
2381&amp; ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2382mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b>’
2383keys control the appearance of a ‘waterfall plot’. You can then select the ‘<b
2384style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2385mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b>’
2386key for a contour plot of all the data; use ‘<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'>U</span></b>’ and ‘<b
2389style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2390mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’
2391keys to change the contrast.</p>
2392
2393<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2394mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14" o:spid="_x0000_i1044"
2395 type="#_x0000_t75" style='width:525pt;height:450pt;visibility:visible;
2396 mso-wrap-style:square'>
2397 <v:imagedata src="SequentialTutorial_files/image049.png" o:title=""/>
2398</v:shape><![endif]--><![if !vml]><img width=700 height=600
2399src="SequentialTutorial_files/image049.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2400
2401<p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
2402normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2403major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the
2404contrast &amp; zoomed in to a location that shows the effect of temperature on
2405the peak positions.</p>
2406
2407<h1>Step 4: Import the remaining datasets and duplicate information across
2408histograms.</h1>
2409
2410<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2411
2412<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2413histogram parameters as well as the phase/histogram parameters and set up to
2414perform a sequential fit. </p>
2415
2416<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2417
2418<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2419style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2420style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2421 id="Picture_x0020_19" o:spid="_x0000_s1035" type="#_x0000_t75" style='position:absolute;
2422 left:0;text-align:left;margin-left:18.3pt;margin-top:9.2pt;width:69.5pt;
2423 height:33pt;z-index:251668480;visibility:visible;mso-wrap-style:square;
2424 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2425 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2426 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2427 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2428 mso-position-vertical-relative:margin;mso-width-percent:0;
2429 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2430 <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
2431 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2432</v:shape><![endif]--><![if !vml]><img width=93 height=44
2433src="SequentialTutorial_files/image051.jpg" align=right hspace=12 v:shapes="Picture_x0020_19"><![endif]>Copy
2434the histogram parameters from the first histogram to the new ones: <span
2435style='mso-bidi-font-weight:bold'>Select the original </span><b><span
2436style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2437mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span
2438style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span
2439style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2440mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p>
2441
2442<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2443
2444<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_20"
2445 o:spid="_x0000_s1034" type="#_x0000_t75" style='position:absolute;left:0;
2446 text-align:left;margin-left:111.35pt;margin-top:45.2pt;width:162.55pt;
2447 height:159.05pt;z-index:251669504;visibility:visible;mso-wrap-style:square;
2448 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2449 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2450 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2451 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2452 mso-position-vertical-relative:margin;mso-width-percent:0;
2453 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2454 <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/>
2455 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2456</v:shape><![endif]--><![if !vml]><img width=217 height=212
2457src="SequentialTutorial_files/image053.png" align=right hspace=12 v:shapes="Picture_x0020_20"><![endif]>This
2458causes a dialog box where the sections to be copied are selected. We need to
2459duplicate the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2460"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2461major-latin'>Limits</span></b>, <b style='mso-bidi-font-weight:normal'><span
2462style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2463mso-hansi-theme-font:major-latin'>Background</span></b> and <b
2464style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2465mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2466Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight:
2467normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2468major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
2469have not been changed in this exercise and are all read from the same
2470instrument parameter file, but there is no harm in copying them, so the default
2471entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b>
2472</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2473major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all
2474parameters are copied except measurement information such as setting angles,
2475temperature, etc. </p>
2476
2477<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2478
2479<p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which
2480asks which histograms should receive the parameters. <span style='mso-bidi-font-weight:
2481bold'>Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2482mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span
2483style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2484mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms
2485and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2486style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2487mso-hansi-theme-font:major-latin'>OK</span>.</b> </p>
2488
2489<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2490
2491<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2492mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" o:spid="_x0000_i1043"
2493 type="#_x0000_t75" style='width:161.25pt;height:159pt;visibility:visible;
2494 mso-wrap-style:square'>
2495 <v:imagedata src="SequentialTutorial_files/image054.png" o:title="" croptop="3169f"
2496  cropbottom="8776f" cropleft="6460f" cropright="6263f"/>
2497</v:shape><![endif]--><![if !vml]><img width=215 height=212
2498src="SequentialTutorial_files/image055.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2499
2500<p class=MsoListParagraphCxSpLast>That the copy has been performed can be
2501demonstrated by examining any of the additional histogram plots (to see the
2502changed lower limit), etc. Next we need to copy the Phase/Histogram parameters
2503within each phase. </p>
2504
2505<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2506
2507<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2508style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2509style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2510style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b
2511style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2512mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>)
2513and its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2514major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2515style='mso-bidi-font-weight:bold'> tab</span>. Then press the <b><span
2516style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2517mso-hansi-theme-font:major-latin'>Copy?</span></b><span style='mso-bidi-font-weight:
2518bold'> button for </span><b><span style='font-family:"Calibri",sans-serif;
2519mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
2520OH_00.fxye Bank 1</span></b>;</p>
2521
2522<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2523mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16" o:spid="_x0000_i1042"
2524 type="#_x0000_t75" style='width:272.25pt;height:312pt;visibility:visible;
2525 mso-wrap-style:square'>
2526 <v:imagedata src="SequentialTutorial_files/image056.png" o:title=""/>
2527</v:shape><![endif]--><![if !vml]><img width=363 height=416
2528src="SequentialTutorial_files/image057.png" v:shapes="Picture_x0020_16"><![endif]></span><span
2529style='mso-spacerun:yes'> </span></p>
2530
2531<p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to
2532copy the parameters. At present GSAS-II includes the originating dataset in the
2533list, and there is no harm in copying parameters to all histograms (including
2534the origin), but this is a good chance to show how the toggle button is used. <span
2535style='mso-bidi-font-weight:bold'>Select only the<b> </b></span><b><span
2536style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2537mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> entry. Then press the <b><span
2538style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2539mso-hansi-theme-font:major-latin'>Toggle All</span></b> button to invert the
2540selections. Then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2541style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2542mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2543
2544<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2545
2546<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2547mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" o:spid="_x0000_i1041"
2548 type="#_x0000_t75" style='width:171.75pt;height:158.25pt;visibility:visible;
2549 mso-wrap-style:square'>
2550 <v:imagedata src="SequentialTutorial_files/image058.png" o:title="" croptop="3456f"
2551  cropbottom="9070f" cropleft="5898f" cropright="3179f"/>
2552</v:shape><![endif]--><![if !vml]><img width=229 height=211
2553src="SequentialTutorial_files/image059.png" v:shapes="Picture_x0020_23"><![endif]><!--[if gte vml 1]><v:shape
2554 id="Picture_x0020_22" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:156.75pt;
2555 height:156.75pt;visibility:visible;mso-wrap-style:square'>
2556 <v:imagedata src="SequentialTutorial_files/image060.png" o:title="" croptop="3744f"
2557  cropbottom="9050f" cropleft="6461f" cropright="7653f"/>
2558</v:shape><![endif]--><![if !vml]><img width=209 height=209
2559src="SequentialTutorial_files/image061.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2560
2561<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2562
2563<p class=MsoListParagraphCxSpMiddle>It can be verified that the copy took place
2564by clicking “Show” for additional banks. </p>
2565
2566<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2567
2568<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2569style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2570style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2571style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within
2572the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
2573style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2574mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and
2575possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2576"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2577major-latin'>Data</span></b> tab.) Then press the <b><span style='font-family:
2578"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2579major-latin'>Copy?</span> </b><span style='mso-bidi-font-weight:bold'>button</span>
2580and <span style='mso-bidi-font-weight:bold'>select the histograms</span> as
2581done in the previous step</p>
2582
2583<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2584
2585<h1>Step 5: Setup and start the sequential refinement. </h1>
2586
2587<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2588
2589<p class=MsoNormal>At this point we determine which histograms will be used in
2590the fit and set that the resulting parameters from the results of each
2591refinement will be used for the subsequent refinements.</p>
2592
2593<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2594
2595<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2596style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2597style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2598 id="Picture_x0020_24" o:spid="_x0000_s1033" type="#_x0000_t75" style='position:absolute;
2599 left:0;text-align:left;margin-left:111.65pt;margin-top:90.2pt;width:162.85pt;
2600 height:156.85pt;z-index:251682816;visibility:visible;mso-wrap-style:square;
2601 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2602 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2603 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2604 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2605 mso-position-vertical-relative:margin;mso-width-percent:0;
2606 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2607 <v:imagedata src="SequentialTutorial_files/image062.png" o:title="" croptop="4033f"
2608  cropbottom="8773f" cropleft="6179f" cropright="5980f"/>
2609 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2610</v:shape><![endif]--><![if !vml]><img width=217 height=209
2611src="SequentialTutorial_files/image063.png" align=right hspace=12 v:shapes="Picture_x0020_24"><![endif]>First,
2612<span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
2613style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2614mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight:
2615bold'>item</span> in the data tree and press the <b><span style='font-family:
2616"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2617major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>.
2618</p>
2619
2620<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2621mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1039"
2622 type="#_x0000_t75" style='width:267pt;height:84.75pt;visibility:visible;
2623 mso-wrap-style:square'>
2624 <v:imagedata src="SequentialTutorial_files/image064.png" o:title=""/>
2625</v:shape><![endif]--><![if !vml]><img width=356 height=113
2626src="SequentialTutorial_files/image065.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2627
2628<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms
2629can be selected (it would be equally valid to skip the first histogram, since that
2630has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
2631style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2632mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
2633style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2634mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b>
2635window now lists the number of datasets in the sequential refinement and two
2636new controls. </p>
2637
2638<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2639
2640<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2641style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2642style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2643 id="Picture_x0020_34" o:spid="_x0000_s1032" type="#_x0000_t75" style='position:absolute;
2644 left:0;text-align:left;margin-left:218.8pt;margin-top:225.2pt;width:270pt;
2645 height:95.75pt;z-index:251683840;visibility:visible;mso-wrap-style:square;
2646 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2647 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2648 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2649 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2650 mso-position-vertical-relative:margin;mso-width-percent:0;
2651 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2652 <v:imagedata src="SequentialTutorial_files/image066.png" o:title="" croptop="5426f"
2653  cropbottom="12546f" cropleft="3993f" cropright="3707f"/>
2654 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2655</v:shape><![endif]--><![if !vml]><img width=360 height=128
2656src="SequentialTutorial_files/image067.png" align=right hspace=12 v:shapes="Picture_x0020_34"><![endif]><span
2657style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span
2658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2659mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span
2660style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this
2661is not selected, then every refinement will start with the current parameters
2662(which are all identical, since they were set with the Copy operations.) The
2663first few refinements will go well, but after the temperature has changed
2664enough, the starting lattice parameters (determined from the cell and Dxx
2665values) will be too far off and the refinements will fail. </p>
2666
2667<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2668
2669<p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes
2670the sequential refinement to start with the last histogram, not the first.
2671Sometimes this is useful, but not here. </p>
2672
2673<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2674
2675<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2676style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2677style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2678style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family:
2679"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2680major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b>
2681</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2682major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important,
2683so that refinements have enough cycles to fully adjust to the changes in
2684lattice parameters before being used as the starting point for the next
2685refinement. </p>
2686
2687<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2688
2689<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2690style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2691style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2692 id="Picture_x0020_28" o:spid="_x0000_s1031" type="#_x0000_t75" style='position:absolute;
2693 left:0;text-align:left;margin-left:28.3pt;margin-top:513.2pt;width:79.5pt;
2694 height:51.5pt;z-index:251671552;visibility:visible;mso-wrap-style:square;
2695 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2696 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2697 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2698 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2699 mso-position-vertical-relative:margin;mso-width-percent:0;
2700 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2701 <v:imagedata src="SequentialTutorial_files/image068.png" o:title=""/>
2702 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2703</v:shape><![endif]--><![if !vml]><img width=106 height=69
2704src="SequentialTutorial_files/image069.jpg" align=right hspace=12 v:shapes="Picture_x0020_28"><![endif]>Start
2705the sequential refinement with <b><span style='font-family:"Calibri",sans-serif;
2706mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2707refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some
2708time as the refinement works its way through all the histograms.</span></p>
2709
2710<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2711
2712<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
2713style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
2714the parameters in each refinement will not agree and the refinement will stop
2715with an error such as this: </p>
2716
2717<p class=MsoListParagraphCxSpLast><!--[if gte vml 1]><o:wrapblock><v:shapetype
2718  id="_x0000_t202" coordsize="21600,21600" o:spt="202" path="m,l,21600r21600,l21600,xe">
2719  <v:stroke joinstyle="miter"/>
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2764" filled="f" strokecolor="#4f81bd">
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2766  <v:textbox>
2767   <![if !mso]>
2768   <table cellpadding=0 cellspacing=0 width="100%">
2769    <tr>
2770     <td><![endif]>
2771     <div>
2772     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2773     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2774     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2775     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
2776     histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
2777     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2778     in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
2779     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2780     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2781     refinement has 7 variables<o:p></o:p></span></p>
2782     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2783     in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p>
2784     <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
2785     </div>
2786     <![if !mso]></td>
2787    </tr>
2788   </table>
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2792 <table cellpadding=0 cellspacing=0>
2793  <tr>
2794   <td width=48 height=0></td>
2795  </tr>
2796  <tr>
2797   <td></td>
2798   <td><img width=572 height=109 src="SequentialTutorial_files/image070.png"
2799   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;"
2800   v:shapes="Text_x0020_Box_x0020_3"></td>
2801  </tr>
2802 </table>
2803 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2804style='mso-ignore:vglayout' clear=ALL>
2805(This error results if the parameters for the second phase were not copied in
2806part 3 so that the phase fraction and strain broadening are retained for all
2807but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i>
2808terms are only included the first.)</p>
2809
2810<h1>Step 6: Examine the sequential refinement results.</h1>
2811
2812<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2813
2814<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span
2815style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2816style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>When
2817the refinement completes, a window will be displayed where you are asked if you
2818want to load the results:</p>
2819
2820<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2821
2822<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape
2823  id="Picture_x0020_29" o:spid="_x0000_s1029" type="#_x0000_t75" style='position:absolute;
2824  left:0;text-align:left;margin-left:78.4pt;margin-top:-102.75pt;width:240.4pt;
2825  height:77.1pt;z-index:251686912;visibility:visible;mso-wrap-style:square;
2826  mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2827  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2828  mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
2829  mso-position-horizontal-relative:text;mso-position-vertical:absolute;
2830  mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
2831  mso-width-relative:page;mso-height-relative:page'>
2832  <v:imagedata src="SequentialTutorial_files/image071.png" o:title=""
2833   croptop="5978f" cropbottom="14816f" cropleft="4284f" cropright="4357f"/>
2834  <w:wrap type="topAndBottom"/>
2835 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2836 <table cellpadding=0 cellspacing=0 align=left>
2837  <tr>
2838   <td width=104 height=0></td>
2839  </tr>
2840  <tr>
2841   <td></td>
2842   <td><img width=321 height=103 src="SequentialTutorial_files/image072.png"
2843   v:shapes="Picture_x0020_29"></td>
2844  </tr>
2845 </table>
2846 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2847style='mso-ignore:vglayout' clear=ALL>
2848</p>
2849
2850<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>After
2851doing </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2852major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b
2853style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2854mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential
2855Results</span></b> item in the data tree is automatically selected, which
2856displays a summary of the refinement results as a large table. </p>
2857
2858<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2859
2860<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2861mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_54" o:spid="_x0000_i1038"
2862 type="#_x0000_t75" style='width:525pt;height:262.5pt;visibility:visible;
2863 mso-wrap-style:square'>
2864 <v:imagedata src="SequentialTutorial_files/image073.png" o:title=""/>
2865</v:shape><![endif]--><![if !vml]><img width=700 height=350
2866src="SequentialTutorial_files/image074.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
2867
2868<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2869
2870<p class=MsoListParagraphCxSpMiddle>The second column shows the weighted
2871profile R-factor, from each fit. This shows a steady increase with temperature,
2872as might be expected if there were a systematic change in some sample
2873parameters, such as strain or background or even atomic coordinates (which have
2874not yet been fit). The &#916;&#967;<sup>2</sup> value in the third column shows
2875the percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
2876(If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
28772.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
2878can see that only one refinement failed to converge. However, these shifts are
2879still quite small, so that there is no reason to provide further cycles of
2880refinement without adding new variable parameters. </p>
2881
2882<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2883
2884<p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the
2885sample parameters that vary across the datasets, here only temperature and then
2886the direct cell lattice constants for each phase, generated from the A<i
2887style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style:
2888normal'>ij</i> terms. Scrolling further shows the values of each refined
2889parameter. </p>
2890
2891<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2892
2893<p class=MsoListParagraphCxSpMiddle>Before going farther, it is useful to
2894review the trends in the lattice parameters as a sanity check. This can be done
2895by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the
2896table</span>, such as the <b style='mso-bidi-font-weight:normal'><span
2897style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2898mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays
2899this plot:</p>
2900
2901<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2902
2903<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2904mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1037"
2905 type="#_x0000_t75" style='width:349.5pt;height:300pt;visibility:visible;
2906 mso-wrap-style:square'>
2907 <v:imagedata src="SequentialTutorial_files/image075.png" o:title=""/>
2908</v:shape><![endif]--><![if !vml]><img width=466 height=400
2909src="SequentialTutorial_files/image076.jpg" v:shapes="Picture_x0020_42"><![endif]></span></p>
2910
2911<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2912
2913<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_43"
2914 o:spid="_x0000_s1028" type="#_x0000_t75" style='position:absolute;left:0;
2915 text-align:left;margin-left:108.85pt;margin-top:423.2pt;width:160.05pt;
2916 height:154.9pt;z-index:251687936;visibility:visible;mso-wrap-style:square;
2917 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2918 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2919 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2920 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2921 mso-position-vertical-relative:margin;mso-width-percent:0;
2922 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2923 <v:imagedata src="SequentialTutorial_files/image077.png" o:title="" croptop="4537f"
2924  cropbottom="8924f" cropleft="6531f" cropright="6547f"/>
2925 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2926</v:shape><![endif]--><![if !vml]><img width=213 height=207
2927src="SequentialTutorial_files/image078.png" align=right hspace=12 v:shapes="Picture_x0020_43"><![endif]>Pressing
2928the “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2929mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b>”
2930icon or <span style='mso-bidi-font-weight:bold'>pressing the “</span><b><span
2931style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2932mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
2933bold'>” key</span> brings up a menu where the x-axis can be selected as temperature.
2934If the plot fails to update, click on another column and then return to the
2935original column. </p>
2936
2937<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2938
2939<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2940mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1036"
2941 type="#_x0000_t75" style='width:291.75pt;height:222pt;visibility:visible;
2942 mso-wrap-style:square'>
2943 <v:imagedata src="SequentialTutorial_files/image079.png" o:title=""/>
2944</v:shape><![endif]--><![if !vml]><img width=389 height=296
2945src="SequentialTutorial_files/image080.jpg" v:shapes="Picture_x0020_45"><![endif]></span></p>
2946
2947<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2948
2949<h1>Step 7: Continue the sequential refinement. </h1>
2950
2951<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2952
2953<p class=MsoNormal>At this point we choose to continue the refinements from
2954their current values (note that the <b style='mso-bidi-font-weight:normal'><span
2955style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2956mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b>
2957checkbox is automatically unchecked after a successful sequential refinement.)
2958including some additional parameters in the refinement. We will do this is a
2959few steps. </p>
2960
2961<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2962style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2963style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2964style='mso-bidi-font-weight:bold'>Restore the refinement of background
2965parameters</span> as before for any one histogram and then <span
2966style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span
2967style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2968mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy
2969these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight:
2970normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2971major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the
2972parameter values as well; probably don’t want to do that here. </p>
2973
2974<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2975
2976<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2977mso-no-proof:yes'><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape
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2983src="SequentialTutorial_files/image082.png" v:shapes="Picture_x0020_47"><![endif]><o:p></o:p></span></p>
2984
2985<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2986
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2992 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
2993 mso-position-horizontal:left;mso-position-horizontal-relative:margin;
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2999</v:shape><![endif]--><![if !vml]><img width=75 height=47
3000src="SequentialTutorial_files/image084.jpg" align=left hspace=12 v:shapes="Picture_x0020_48"><![endif]><span
3001style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3002 id="Picture_x0020_49" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:158.25pt;
3003 height:152.25pt;visibility:visible;mso-wrap-style:square'>
3004 <v:imagedata src="SequentialTutorial_files/image085.png" o:title=""/>
3005</v:shape><![endif]--><![if !vml]><img width=211 height=203
3006src="SequentialTutorial_files/image086.jpg" v:shapes="Picture_x0020_49"><![endif]></span></p>
3007
3008<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3009
3010<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
3011style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3012style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Likewise,
3013<span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
3014style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3015mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again
3016use the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3017major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span
3018style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p>
3019
3020<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3021
3022<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3023mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1033"
3024 type="#_x0000_t75" alt="Description: BHT3 HD:private:tmp:s1.png" style='width:177.75pt;
3025 height:233.25pt;visibility:visible;mso-wrap-style:square'>
3026 <v:imagedata src="SequentialTutorial_files/image087.png" o:title="s1"
3027  croptop="2496f" cropbottom="6549f" cropleft="5811f" cropright="6065f"/>
3028</v:shape><![endif]--><![if !vml]><img width=237 height=311
3029src="SequentialTutorial_files/image088.png"
3030alt="Description: BHT3 HD:private:tmp:s1.png" v:shapes="Picture_x0020_84"><![endif]></span></p>
3031
3032<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3033
3034<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
3035style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
3036style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
3037Phase parameters <span style='mso-bidi-font-weight:bold'>add the three
3038broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and the <span
3039style='mso-bidi-font-weight:bold'>press the<b> </b></span><b><span
3040style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3041mso-hansi-theme-font:major-latin'>Copy flags?</span> </b><span
3042style='mso-bidi-font-weight:bold'>button</span>. (Important: not the Copy
3043button!) For the <span style='mso-bidi-font-weight:bold'>CuO phase, add the
3044single sample broadening term and the remaining lattice parameter</span> via
3045the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3046mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D13</span></b>
3047term.<span style='mso-spacerun:yes'>  </span>Again, <span style='mso-bidi-font-weight:
3048bold'>use the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
3049mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy flags?</span>
3050</b><span style='mso-bidi-font-weight:bold'>button</span>. Note that an
3051additional step is needed in order to vary Phase fractions, as will be
3052discussed below. </p>
3053
3054<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3055
3056<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3057mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52" o:spid="_x0000_i1032"
3058 type="#_x0000_t75" style='width:249pt;height:180.75pt;visibility:visible;
3059 mso-wrap-style:square'>
3060 <v:imagedata src="SequentialTutorial_files/image089.png" o:title=""/>
3061</v:shape><![endif]--><![if !vml]><img width=332 height=241
3062src="SequentialTutorial_files/image090.jpg" v:shapes="Picture_x0020_52"><![endif]></span></p>
3063
3064<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3065
3066<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3067mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53" o:spid="_x0000_i1031"
3068 type="#_x0000_t75" style='width:249pt;height:186.75pt;visibility:visible;
3069 mso-wrap-style:square'>
3070 <v:imagedata src="SequentialTutorial_files/image091.png" o:title=""/>
3071</v:shape><![endif]--><![if !vml]><img width=332 height=249
3072src="SequentialTutorial_files/image092.jpg" v:shapes="Picture_x0020_53"><![endif]></span></p>
3073
3074<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3075
3076<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
3077style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
3078style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
3079the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
3080mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
3081refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
3082fits are significantly improved at higher temperatures, with R<sub>wp</sub>
3083values between 13.8 and 17.</p>
3084
3085<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3086
3087<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
3088style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
3089style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
3090can now add the phase fractions into the refinement, by clicking on the <b
3091style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3092mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
3093fraction</span></b> checkbox and <b style='mso-bidi-font-weight:normal'><span
3094style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3095mso-hansi-theme-font:major-latin'>Copy Flags</span></b> button for both phases.
3096However, if the refinement is attempted it will fail as soon as the second
3097histogram is refined with this error:</p>
3098
3099<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3100
3101<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape
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3105  visibility:visible;mso-wrap-style:square;mso-width-percent:0;
3106  mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
3107  mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
3108  mso-position-horizontal:absolute;mso-position-horizontal-relative:text;
3109  mso-position-vertical:absolute;mso-position-vertical-relative:text;
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3144" filled="f" strokecolor="#4f81bd">
3145  <v:path arrowok="t"/>
3146  <v:textbox>
3147   <![if !mso]>
3148   <table cellpadding=0 cellspacing=0 width="100%">
3149    <tr>
3150     <td><![endif]>
3151     <div>
3152     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
3153     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
3154     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
3155     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
3156     histogram PWDR OH_04.fxye Bank 1 has 24 variables<o:p></o:p></span></p>
3157     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
3158     in previous but not in current: ::constr0, <o:p></o:p></span></p>
3159     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
3160     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
3161     refinement has 23 variables<o:p></o:p></span></p>
3162     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
3163     in current but not in previous: 1::Scale, 0::Scale, <o:p></o:p></span></p>
3164     <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
3165     </div>
3166     <![if !mso]></td>
3167    </tr>
3168   </table>
3169   <![endif]></v:textbox>
3170  <w:wrap type="topAndBottom"/>
3171 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
3172 <table cellpadding=0 cellspacing=0 align=left>
3173  <tr>
3174   <td width=64 height=0></td>
3175  </tr>
3176  <tr>
3177   <td></td>
3178   <td><img width=572 height=108 src="SequentialTutorial_files/image093.png"
3179   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 24 variables&#13;&#10;Variables in previous but not in current: ::constr0, &#13;&#10;&#13;&#10;Previous refinement has 23 variables&#13;&#10;Variables in current but not in previous: 1::Scale, 0::Scale, &#13;&#10;&#13;&#10;"
3180   v:shapes="Text_x0020_Box_x0020_87"></td>
3181  </tr>
3182 </table>
3183 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
3184style='mso-ignore:vglayout' clear=ALL>
3185</p>
3186
3187<p class=MsoListParagraphCxSpMiddle>One additional step is needed to switch the
3188constraints to work properly. Note that constraint we defined before (on <b
3189style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3190mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:0:Scale</span></b>
3191and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3192mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b>)
3193pertains only to the first histogram. Note that a constraint is ignored if none
3194of the variables in it are included in the refinement, so this constraint only affects
3195the first histogram, giving rise to the error above. We could set up a
3196constraint for each histogram that has been added, but this would be rather
3197tedious to set up. The alternate is to set up a constraint where a wildcard (<span
3198style='font-family:Courier'>*</span>) is used. Wildcards only apply to
3199sequential fits and causes the current histogram number to be inserted for the <span
3200style='font-family:Courier'>*</span> when each histogram is used. </p>
3201
3202<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3203
3204<p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span
3205style='mso-bidi-font-weight:bold'>click on the </span><b><span
3206style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3207mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight:
3208bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri",sans-serif;
3209mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select
3210tab/Histogram/Phase</span></b><span style='mso-bidi-font-weight:bold'> menu
3211item</span>, and then <span style='mso-bidi-font-weight:bold'>click on the </span><b><span
3212style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3213mso-hansi-theme-font:major-latin'>Edit/Add constraint</span></b> menu item.
3214From the menu, we want one of the two <b><span style='font-family:"Calibri",sans-serif;
3215mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>x:*:Scale</span></b><span
3216style='mso-bidi-font-weight:bold'> wild card phase fractions</span>; they are
3217at the bottom of the list </p>
3218
3219<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
3220style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3221 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:359.25pt;
3222 height:155.25pt;visibility:visible;mso-wrap-style:square'>
3223 <v:imagedata src="SequentialTutorial_files/image094.png" o:title="" croptop="3844f"
3224  cropbottom="8174f" cropleft="3258f" cropright="2910f"/>
3225</v:shape><![endif]--><![if !vml]><img width=479 height=207
3226src="SequentialTutorial_files/image095.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
3227
3228<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching
3229variable in the next window, so <span style='mso-bidi-font-weight:bold'>select
3230that and press </span><b><span style='font-family:"Calibri",sans-serif;
3231mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
3232
3233<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3234mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" o:spid="_x0000_i1029"
3235 type="#_x0000_t75" style='width:311.25pt;height:104.25pt;visibility:visible;
3236 mso-wrap-style:square'>
3237 <v:imagedata src="SequentialTutorial_files/image096.png" o:title="" croptop="5557f"
3238  cropbottom="11943f" cropleft="3390f" cropright="3551f"/>
3239</v:shape><![endif]--><![if !vml]><img width=415 height=139
3240src="SequentialTutorial_files/image097.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3241
3242<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3243
3244<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
3245constraints will then be shown. </p>
3246
3247<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3248mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_28" o:spid="_x0000_i1028"
3249 type="#_x0000_t75" style='width:249.75pt;height:83.25pt;visibility:visible;
3250 mso-wrap-style:square'>
3251 <v:imagedata src="SequentialTutorial_files/image098.png" o:title="" croptop="6527f"
3252  cropbottom="13784f" cropleft="4299f" cropright="4371f"/>
3253</v:shape><![endif]--><![if !vml]><img width=333 height=111
3254src="SequentialTutorial_files/image099.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3255
3256<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3257
3258<p class=MsoListParagraphCxSpMiddle>These two constraints will interfere when
3259refining the first histograms, so <span style='mso-bidi-font-weight:bold'>press
3260the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3261major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
3262style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
3263it.</p>
3264
3265<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
3266style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3267 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:252.75pt;
3268 height:84pt;visibility:visible;mso-wrap-style:square'>
3269 <v:imagedata src="SequentialTutorial_files/image100.png" o:title="" croptop="7993f"
3270  cropbottom="14017f" cropleft="4425f" cropright="4157f"/>
3271</v:shape><![endif]--><![if !vml]><img width=337 height=112
3272src="SequentialTutorial_files/image101.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3273
3274<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3275
3276<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
3277style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
3278style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
3279the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
3280mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
3281refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span>
3282Three new columns appear at the end of the table for <b style='mso-bidi-font-weight:
3283normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3284major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
3285by the constraint) and the initial variables, <b style='mso-bidi-font-weight:
3286normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3287major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
3288style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3289mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>.
3290Changes to the R<sub>wp</sub> values are quite small, even though the value for
3291the minor phase changes significantly. This indicates that the refinement is
3292relatively insensitive to these values. </p>
3293
3294<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3295
3296<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
3297refinement will be atomic parameters. Note that these are handled a bit
3298differently than the previous things we have refined. There is only one set of
3299coordinates for each phase and these will be refined for each histogram, but
3300are not saved individually, except in the summary table.<span
3301style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
3302from the last histogram will be used to fit the first. The Reverse order
3303checkbox on the Controls causes the sequential refinement to start with the
3304last histogram, which would avoid this problem. </p>
3305
3306<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3307
3308<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
3309the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3310major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
3311style='mso-bidi-font-weight:bold'> phase</span> to and then the <b
3312style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3313mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b>
3314tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span
3315style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3316mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight:
3317bold'> label</span> at the top of the atoms table, a refinement controls dialog
3318opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span
3319style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3320mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight:
3321bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and
3322</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3323major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic
3324displacement (Uiso) values.<span style='mso-spacerun:yes'>  </span><span
3325style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family:
3326"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
3327major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p>
3328
3329<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3330mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1026"
3331 type="#_x0000_t75" style='width:167.25pt;height:156pt;visibility:visible;
3332 mso-wrap-style:square'>
3333 <v:imagedata src="SequentialTutorial_files/image102.png" o:title=""/>
3334</v:shape><![endif]--><![if !vml]><img width=223 height=208
3335src="SequentialTutorial_files/image103.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
3336
3337<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
3338
3339<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3340mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1025"
3341 type="#_x0000_t75" style='width:353.25pt;height:152.25pt;visibility:visible;
3342 mso-wrap-style:square'>
3343 <v:imagedata src="SequentialTutorial_files/image104.png" o:title=""/>
3344</v:shape><![endif]--><![if !vml]><img width=471 height=203
3345src="SequentialTutorial_files/image105.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
3346
3347<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
3348directly in all histograms, no Copy or Copy flags menu item is needed or even
3349available. </p>
3350
3351<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3352
3353<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
3354style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
3355style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
3356the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
3357mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
3358refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
3359fits are significantly improved at higher temperatures, with R<sub>wp</sub>
3360values between 13.8 and 16.4. Be sure to save the project file by <span
3361style='mso-bidi-font-weight:bold'>selecting the </span><b><span
3362style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
3363mso-hansi-theme-font:major-latin'>File/Save project</span></b><span
3364style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a
3365later tutorial.</p>
3366
3367<p>This completes the sequential refinement tutorial, although many more things
3368could be attempted to further improve the refinement quality. In the <b
3369style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3370mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric
3371Fitting and Pseudo Variables for Sequential Fits</span></b> tutorial, functions
3372of fitted parameters are computed and plotted and results are fitted to
3373equations of state.</p>
3374
3375</div>
3376
3377</body>
3378
3379</html>
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