source: Tutorials/SeqRefine/SequentialTutorial.htm @ 3089

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415  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
416  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
417  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
418  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
419  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
421  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
422  <w:LsdException Locked="false" Priority="34" QFormat="true"
423   Name="List Paragraph"/>
424  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
425  <w:LsdException Locked="false" Priority="30" QFormat="true"
426   Name="Intense Quote"/>
427  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
428  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
429  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
430  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
431  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
432  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
433  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
434  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
435  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
436  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
437  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
438  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
441  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
442  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
443  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
444  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
445  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
446  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
447  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
448  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
449  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
450  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
451  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
452  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
455  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
456  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
457  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
458  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
459  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
460  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
461  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
462  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
463  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
464  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
465  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
466  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
469  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
470  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
471  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
472  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
473  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
474  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
475  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
476  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
477  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
478  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
479  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
480  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
483  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
484  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
485  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
486  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
487  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
488  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
489  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
490  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
491  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
492  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
493  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
494  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
497  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
498  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
499  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
500  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
501  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
502  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
503  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
504  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
505  <w:LsdException Locked="false" Priority="19" QFormat="true"
506   Name="Subtle Emphasis"/>
507  <w:LsdException Locked="false" Priority="21" QFormat="true"
508   Name="Intense Emphasis"/>
509  <w:LsdException Locked="false" Priority="31" QFormat="true"
510   Name="Subtle Reference"/>
511  <w:LsdException Locked="false" Priority="32" QFormat="true"
512   Name="Intense Reference"/>
513  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
514  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
515   UnhideWhenUsed="true" Name="Bibliography"/>
516  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
517   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
518  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
519  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
520  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
521  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
522  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
523  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
524  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
529  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
530  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
531  <w:LsdException Locked="false" Priority="46"
532   Name="Grid Table 1 Light Accent 1"/>
533  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
534  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
537  <w:LsdException Locked="false" Priority="51"
538   Name="Grid Table 6 Colorful Accent 1"/>
539  <w:LsdException Locked="false" Priority="52"
540   Name="Grid Table 7 Colorful Accent 1"/>
541  <w:LsdException Locked="false" Priority="46"
542   Name="Grid Table 1 Light Accent 2"/>
543  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
544  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
545  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
546  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
547  <w:LsdException Locked="false" Priority="51"
548   Name="Grid Table 6 Colorful Accent 2"/>
549  <w:LsdException Locked="false" Priority="52"
550   Name="Grid Table 7 Colorful Accent 2"/>
551  <w:LsdException Locked="false" Priority="46"
552   Name="Grid Table 1 Light Accent 3"/>
553  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
554  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
555  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
556  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
557  <w:LsdException Locked="false" Priority="51"
558   Name="Grid Table 6 Colorful Accent 3"/>
559  <w:LsdException Locked="false" Priority="52"
560   Name="Grid Table 7 Colorful Accent 3"/>
561  <w:LsdException Locked="false" Priority="46"
562   Name="Grid Table 1 Light Accent 4"/>
563  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
564  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
565  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
566  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
567  <w:LsdException Locked="false" Priority="51"
568   Name="Grid Table 6 Colorful Accent 4"/>
569  <w:LsdException Locked="false" Priority="52"
570   Name="Grid Table 7 Colorful Accent 4"/>
571  <w:LsdException Locked="false" Priority="46"
572   Name="Grid Table 1 Light Accent 5"/>
573  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
574  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
575  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
576  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
577  <w:LsdException Locked="false" Priority="51"
578   Name="Grid Table 6 Colorful Accent 5"/>
579  <w:LsdException Locked="false" Priority="52"
580   Name="Grid Table 7 Colorful Accent 5"/>
581  <w:LsdException Locked="false" Priority="46"
582   Name="Grid Table 1 Light Accent 6"/>
583  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
584  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
585  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
586  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
587  <w:LsdException Locked="false" Priority="51"
588   Name="Grid Table 6 Colorful Accent 6"/>
589  <w:LsdException Locked="false" Priority="52"
590   Name="Grid Table 7 Colorful Accent 6"/>
591  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
596  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
597  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
598  <w:LsdException Locked="false" Priority="46"
599   Name="List Table 1 Light Accent 1"/>
600  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
601  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
602  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
604  <w:LsdException Locked="false" Priority="51"
605   Name="List Table 6 Colorful Accent 1"/>
606  <w:LsdException Locked="false" Priority="52"
607   Name="List Table 7 Colorful Accent 1"/>
608  <w:LsdException Locked="false" Priority="46"
609   Name="List Table 1 Light Accent 2"/>
610  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
611  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
612  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
613  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
614  <w:LsdException Locked="false" Priority="51"
615   Name="List Table 6 Colorful Accent 2"/>
616  <w:LsdException Locked="false" Priority="52"
617   Name="List Table 7 Colorful Accent 2"/>
618  <w:LsdException Locked="false" Priority="46"
619   Name="List Table 1 Light Accent 3"/>
620  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
621  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
622  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
623  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
624  <w:LsdException Locked="false" Priority="51"
625   Name="List Table 6 Colorful Accent 3"/>
626  <w:LsdException Locked="false" Priority="52"
627   Name="List Table 7 Colorful Accent 3"/>
628  <w:LsdException Locked="false" Priority="46"
629   Name="List Table 1 Light Accent 4"/>
630  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
631  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
632  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
633  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
634  <w:LsdException Locked="false" Priority="51"
635   Name="List Table 6 Colorful Accent 4"/>
636  <w:LsdException Locked="false" Priority="52"
637   Name="List Table 7 Colorful Accent 4"/>
638  <w:LsdException Locked="false" Priority="46"
639   Name="List Table 1 Light Accent 5"/>
640  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
641  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
642  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
643  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
644  <w:LsdException Locked="false" Priority="51"
645   Name="List Table 6 Colorful Accent 5"/>
646  <w:LsdException Locked="false" Priority="52"
647   Name="List Table 7 Colorful Accent 5"/>
648  <w:LsdException Locked="false" Priority="46"
649   Name="List Table 1 Light Accent 6"/>
650  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
651  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
652  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
653  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
654  <w:LsdException Locked="false" Priority="51"
655   Name="List Table 6 Colorful Accent 6"/>
656  <w:LsdException Locked="false" Priority="52"
657   Name="List Table 7 Colorful Accent 6"/>
658 </w:LatentStyles>
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779        mso-fareast-font-family:"MS Gothic";
780        color:#4F81BD;
781        mso-fareast-language:JA;
782        font-weight:bold;}
783a:link, span.MsoHyperlink
784        {mso-style-noshow:yes;
785        mso-style-priority:99;
786        color:blue;
787        mso-themecolor:hyperlink;
788        text-decoration:underline;
789        text-underline:single;}
790a:visited, span.MsoHyperlinkFollowed
791        {mso-style-noshow:yes;
792        mso-style-priority:99;
793        color:purple;
794        mso-themecolor:followedhyperlink;
795        text-decoration:underline;
796        text-underline:single;}
797p
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        mso-margin-top-alt:auto;
801        margin-right:0in;
802        mso-margin-bottom-alt:auto;
803        margin-left:0in;
804        mso-pagination:widow-orphan;
805        font-size:12.0pt;
806        font-family:"Times New Roman",serif;
807        mso-fareast-font-family:"Times New Roman";
808        mso-fareast-theme-font:minor-fareast;}
809p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
810        {mso-style-noshow:yes;
811        mso-style-priority:99;
812        mso-style-link:"Balloon Text Char";
813        margin:0in;
814        margin-bottom:.0001pt;
815        mso-pagination:widow-orphan;
816        font-size:9.0pt;
817        font-family:"Lucida Grande";
818        mso-fareast-font-family:"MS Mincho";
819        mso-fareast-language:JA;}
820p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
821        {mso-style-noshow:yes;
822        mso-style-priority:34;
823        mso-style-unhide:no;
824        mso-style-qformat:yes;
825        margin-top:0in;
826        margin-right:0in;
827        margin-bottom:0in;
828        margin-left:.5in;
829        margin-bottom:.0001pt;
830        mso-add-space:auto;
831        mso-pagination:widow-orphan;
832        font-size:12.0pt;
833        mso-bidi-font-size:10.0pt;
834        font-family:"Times New Roman",serif;
835        mso-fareast-font-family:"MS Mincho";
836        mso-fareast-language:JA;}
837p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
838        {mso-style-noshow:yes;
839        mso-style-priority:34;
840        mso-style-unhide:no;
841        mso-style-qformat:yes;
842        mso-style-type:export-only;
843        margin-top:0in;
844        margin-right:0in;
845        margin-bottom:0in;
846        margin-left:.5in;
847        margin-bottom:.0001pt;
848        mso-add-space:auto;
849        mso-pagination:widow-orphan;
850        font-size:12.0pt;
851        mso-bidi-font-size:10.0pt;
852        font-family:"Times New Roman",serif;
853        mso-fareast-font-family:"MS Mincho";
854        mso-fareast-language:JA;}
855p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
856        {mso-style-noshow:yes;
857        mso-style-priority:34;
858        mso-style-unhide:no;
859        mso-style-qformat:yes;
860        mso-style-type:export-only;
861        margin-top:0in;
862        margin-right:0in;
863        margin-bottom:0in;
864        margin-left:.5in;
865        margin-bottom:.0001pt;
866        mso-add-space:auto;
867        mso-pagination:widow-orphan;
868        font-size:12.0pt;
869        mso-bidi-font-size:10.0pt;
870        font-family:"Times New Roman",serif;
871        mso-fareast-font-family:"MS Mincho";
872        mso-fareast-language:JA;}
873p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
874        {mso-style-noshow:yes;
875        mso-style-priority:34;
876        mso-style-unhide:no;
877        mso-style-qformat:yes;
878        mso-style-type:export-only;
879        margin-top:0in;
880        margin-right:0in;
881        margin-bottom:0in;
882        margin-left:.5in;
883        margin-bottom:.0001pt;
884        mso-add-space:auto;
885        mso-pagination:widow-orphan;
886        font-size:12.0pt;
887        mso-bidi-font-size:10.0pt;
888        font-family:"Times New Roman",serif;
889        mso-fareast-font-family:"MS Mincho";
890        mso-fareast-language:JA;}
891span.Heading1Char
892        {mso-style-name:"Heading 1 Char";
893        mso-style-priority:9;
894        mso-style-unhide:no;
895        mso-style-locked:yes;
896        mso-style-parent:"";
897        mso-style-link:"Heading 1";
898        mso-ansi-font-size:18.0pt;
899        mso-bidi-font-size:16.0pt;
900        font-family:"Times New Roman",serif;
901        mso-ascii-font-family:"Times New Roman";
902        mso-fareast-font-family:"MS Gothic";
903        mso-hansi-font-family:"Times New Roman";
904        mso-bidi-font-family:"Times New Roman";
905        mso-fareast-language:JA;
906        font-weight:bold;}
907span.Heading2Char
908        {mso-style-name:"Heading 2 Char";
909        mso-style-noshow:yes;
910        mso-style-priority:9;
911        mso-style-unhide:no;
912        mso-style-locked:yes;
913        mso-style-parent:"";
914        mso-style-link:"Heading 2";
915        mso-ansi-font-size:13.0pt;
916        mso-bidi-font-size:13.0pt;
917        font-family:"Calibri",sans-serif;
918        mso-ascii-font-family:Calibri;
919        mso-fareast-font-family:"MS Gothic";
920        mso-hansi-font-family:Calibri;
921        mso-bidi-font-family:"Times New Roman";
922        color:#4F81BD;
923        font-weight:bold;}
924p.msonormal0, li.msonormal0, div.msonormal0
925        {mso-style-name:msonormal;
926        mso-style-noshow:yes;
927        mso-style-priority:99;
928        mso-style-unhide:no;
929        mso-margin-top-alt:auto;
930        margin-right:0in;
931        mso-margin-bottom-alt:auto;
932        margin-left:0in;
933        mso-pagination:widow-orphan;
934        font-size:12.0pt;
935        font-family:"Times New Roman",serif;
936        mso-fareast-font-family:"Times New Roman";
937        mso-fareast-theme-font:minor-fareast;}
938span.BalloonTextChar
939        {mso-style-name:"Balloon Text Char";
940        mso-style-noshow:yes;
941        mso-style-priority:99;
942        mso-style-unhide:no;
943        mso-style-locked:yes;
944        mso-style-parent:"";
945        mso-style-link:"Balloon Text";
946        mso-ansi-font-size:9.0pt;
947        mso-bidi-font-size:9.0pt;
948        font-family:"Lucida Grande";
949        mso-ascii-font-family:"Lucida Grande";
950        mso-hansi-font-family:"Lucida Grande";
951        mso-bidi-font-family:"Lucida Grande";}
952.MsoChpDefault
953        {mso-style-type:export-only;
954        mso-default-props:yes;
955        font-size:10.0pt;
956        mso-ansi-font-size:10.0pt;
957        mso-bidi-font-size:10.0pt;
958        font-family:"Cambria",serif;
959        mso-ascii-font-family:Cambria;
960        mso-fareast-font-family:"MS Mincho";
961        mso-hansi-font-family:Cambria;}
962@page WordSection1
963        {size:8.5in 11.0in;
964        margin:1.0in 1.25in 1.0in 1.25in;
965        mso-header-margin:.5in;
966        mso-footer-margin:.5in;
967        mso-paper-source:0;}
968div.WordSection1
969        {page:WordSection1;}
970 /* List Definitions */
971 @list l0
972        {mso-list-id:177306416;
973        mso-list-type:hybrid;
974        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
975@list l0:level1
976        {mso-level-tab-stop:none;
977        mso-level-number-position:left;
978        text-indent:-.25in;}
979@list l0:level2
980        {mso-level-number-format:alpha-lower;
981        mso-level-tab-stop:none;
982        mso-level-number-position:left;
983        text-indent:-.25in;}
984@list l0:level3
985        {mso-level-number-format:roman-lower;
986        mso-level-tab-stop:none;
987        mso-level-number-position:right;
988        text-indent:-9.0pt;}
989@list l0:level4
990        {mso-level-tab-stop:none;
991        mso-level-number-position:left;
992        text-indent:-.25in;}
993@list l0:level5
994        {mso-level-number-format:alpha-lower;
995        mso-level-tab-stop:none;
996        mso-level-number-position:left;
997        text-indent:-.25in;}
998@list l0:level6
999        {mso-level-number-format:roman-lower;
1000        mso-level-tab-stop:none;
1001        mso-level-number-position:right;
1002        text-indent:-9.0pt;}
1003@list l0:level7
1004        {mso-level-tab-stop:none;
1005        mso-level-number-position:left;
1006        text-indent:-.25in;}
1007@list l0:level8
1008        {mso-level-number-format:alpha-lower;
1009        mso-level-tab-stop:none;
1010        mso-level-number-position:left;
1011        text-indent:-.25in;}
1012@list l0:level9
1013        {mso-level-number-format:roman-lower;
1014        mso-level-tab-stop:none;
1015        mso-level-number-position:right;
1016        text-indent:-9.0pt;}
1017@list l1
1018        {mso-list-id:257300979;
1019        mso-list-type:hybrid;
1020        mso-list-template-ids:-1964622610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1021@list l1:level1
1022        {mso-level-tab-stop:none;
1023        mso-level-number-position:left;
1024        text-indent:-.25in;}
1025@list l1:level2
1026        {mso-level-number-format:alpha-lower;
1027        mso-level-tab-stop:none;
1028        mso-level-number-position:left;
1029        text-indent:-.25in;}
1030@list l1:level3
1031        {mso-level-number-format:roman-lower;
1032        mso-level-tab-stop:none;
1033        mso-level-number-position:right;
1034        text-indent:-9.0pt;}
1035@list l1:level4
1036        {mso-level-tab-stop:none;
1037        mso-level-number-position:left;
1038        text-indent:-.25in;}
1039@list l1:level5
1040        {mso-level-number-format:alpha-lower;
1041        mso-level-tab-stop:none;
1042        mso-level-number-position:left;
1043        text-indent:-.25in;}
1044@list l1:level6
1045        {mso-level-number-format:roman-lower;
1046        mso-level-tab-stop:none;
1047        mso-level-number-position:right;
1048        text-indent:-9.0pt;}
1049@list l1:level7
1050        {mso-level-tab-stop:none;
1051        mso-level-number-position:left;
1052        text-indent:-.25in;}
1053@list l1:level8
1054        {mso-level-number-format:alpha-lower;
1055        mso-level-tab-stop:none;
1056        mso-level-number-position:left;
1057        text-indent:-.25in;}
1058@list l1:level9
1059        {mso-level-number-format:roman-lower;
1060        mso-level-tab-stop:none;
1061        mso-level-number-position:right;
1062        text-indent:-9.0pt;}
1063@list l2
1064        {mso-list-id:321734847;
1065        mso-list-type:hybrid;
1066        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1067@list l2:level1
1068        {mso-level-tab-stop:none;
1069        mso-level-number-position:left;
1070        text-indent:-.25in;}
1071@list l2:level2
1072        {mso-level-number-format:alpha-lower;
1073        mso-level-tab-stop:none;
1074        mso-level-number-position:left;
1075        text-indent:-.25in;}
1076@list l2:level3
1077        {mso-level-number-format:roman-lower;
1078        mso-level-tab-stop:none;
1079        mso-level-number-position:right;
1080        text-indent:-9.0pt;}
1081@list l2:level4
1082        {mso-level-tab-stop:none;
1083        mso-level-number-position:left;
1084        text-indent:-.25in;}
1085@list l2:level5
1086        {mso-level-number-format:alpha-lower;
1087        mso-level-tab-stop:none;
1088        mso-level-number-position:left;
1089        text-indent:-.25in;}
1090@list l2:level6
1091        {mso-level-number-format:roman-lower;
1092        mso-level-tab-stop:none;
1093        mso-level-number-position:right;
1094        text-indent:-9.0pt;}
1095@list l2:level7
1096        {mso-level-tab-stop:none;
1097        mso-level-number-position:left;
1098        text-indent:-.25in;}
1099@list l2:level8
1100        {mso-level-number-format:alpha-lower;
1101        mso-level-tab-stop:none;
1102        mso-level-number-position:left;
1103        text-indent:-.25in;}
1104@list l2:level9
1105        {mso-level-number-format:roman-lower;
1106        mso-level-tab-stop:none;
1107        mso-level-number-position:right;
1108        text-indent:-9.0pt;}
1109@list l3
1110        {mso-list-id:375742000;
1111        mso-list-type:hybrid;
1112        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1113@list l3:level1
1114        {mso-level-tab-stop:none;
1115        mso-level-number-position:left;
1116        text-indent:-.25in;}
1117@list l3:level2
1118        {mso-level-number-format:alpha-lower;
1119        mso-level-tab-stop:none;
1120        mso-level-number-position:left;
1121        text-indent:-.25in;}
1122@list l3:level3
1123        {mso-level-number-format:roman-lower;
1124        mso-level-tab-stop:none;
1125        mso-level-number-position:right;
1126        text-indent:-9.0pt;}
1127@list l3:level4
1128        {mso-level-tab-stop:none;
1129        mso-level-number-position:left;
1130        text-indent:-.25in;}
1131@list l3:level5
1132        {mso-level-number-format:alpha-lower;
1133        mso-level-tab-stop:none;
1134        mso-level-number-position:left;
1135        text-indent:-.25in;}
1136@list l3:level6
1137        {mso-level-number-format:roman-lower;
1138        mso-level-tab-stop:none;
1139        mso-level-number-position:right;
1140        text-indent:-9.0pt;}
1141@list l3:level7
1142        {mso-level-tab-stop:none;
1143        mso-level-number-position:left;
1144        text-indent:-.25in;}
1145@list l3:level8
1146        {mso-level-number-format:alpha-lower;
1147        mso-level-tab-stop:none;
1148        mso-level-number-position:left;
1149        text-indent:-.25in;}
1150@list l3:level9
1151        {mso-level-number-format:roman-lower;
1152        mso-level-tab-stop:none;
1153        mso-level-number-position:right;
1154        text-indent:-9.0pt;}
1155@list l4
1156        {mso-list-id:931935216;
1157        mso-list-type:hybrid;
1158        mso-list-template-ids:-1849530802 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1159@list l4:level1
1160        {mso-level-tab-stop:none;
1161        mso-level-number-position:left;
1162        margin-left:.75in;
1163        text-indent:-.25in;}
1164@list l4:level2
1165        {mso-level-number-format:alpha-lower;
1166        mso-level-tab-stop:none;
1167        mso-level-number-position:left;
1168        margin-left:1.25in;
1169        text-indent:-.25in;}
1170@list l4:level3
1171        {mso-level-number-format:roman-lower;
1172        mso-level-tab-stop:none;
1173        mso-level-number-position:right;
1174        margin-left:1.75in;
1175        text-indent:-9.0pt;}
1176@list l4:level4
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        margin-left:2.25in;
1180        text-indent:-.25in;}
1181@list l4:level5
1182        {mso-level-number-format:alpha-lower;
1183        mso-level-tab-stop:none;
1184        mso-level-number-position:left;
1185        margin-left:2.75in;
1186        text-indent:-.25in;}
1187@list l4:level6
1188        {mso-level-number-format:roman-lower;
1189        mso-level-tab-stop:none;
1190        mso-level-number-position:right;
1191        margin-left:3.25in;
1192        text-indent:-9.0pt;}
1193@list l4:level7
1194        {mso-level-tab-stop:none;
1195        mso-level-number-position:left;
1196        margin-left:3.75in;
1197        text-indent:-.25in;}
1198@list l4:level8
1199        {mso-level-number-format:alpha-lower;
1200        mso-level-tab-stop:none;
1201        mso-level-number-position:left;
1202        margin-left:4.25in;
1203        text-indent:-.25in;}
1204@list l4:level9
1205        {mso-level-number-format:roman-lower;
1206        mso-level-tab-stop:none;
1207        mso-level-number-position:right;
1208        margin-left:4.75in;
1209        text-indent:-9.0pt;}
1210@list l5
1211        {mso-list-id:1447852064;
1212        mso-list-type:hybrid;
1213        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1214@list l5:level1
1215        {mso-level-tab-stop:none;
1216        mso-level-number-position:left;
1217        text-indent:-.25in;}
1218@list l5:level2
1219        {mso-level-number-format:alpha-lower;
1220        mso-level-tab-stop:none;
1221        mso-level-number-position:left;
1222        text-indent:-.25in;}
1223@list l5:level3
1224        {mso-level-number-format:roman-lower;
1225        mso-level-tab-stop:none;
1226        mso-level-number-position:right;
1227        text-indent:-9.0pt;}
1228@list l5:level4
1229        {mso-level-tab-stop:none;
1230        mso-level-number-position:left;
1231        text-indent:-.25in;}
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1371<![endif]-->
1372<meta name=Title content="">
1373<meta name=Keywords content="">
1374<!--[if gte mso 9]><xml>
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1381
1382<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1383
1384<div class=WordSection1>
1385
1386<h1><span style='font-size:24.0pt'>Sequential refinement of multiple datasets –
1387CuCr<sub>2</sub>O<sub>4</sub> from 7K to 300K<o:p></o:p></span></h1>
1388
1389<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1390
1391<p class=MsoNormal>Sequential refinement is a way to fit a series of datasets
1392with a set of closely related models that evolve over the course of the
1393measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
1394be performed in three different ways: </p>
1395
1396<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
1397text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1398style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1399style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1400differing starting parameters for each histogram</p>
1401
1402<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
1403auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1404style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1405style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1406the same starting parameters for each histogram</p>
1407
1408<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
1409text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1410style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1411style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>where
1412the resulting parameters after refinement with a histogram are used as the
1413starting point for the next histogram.</p>
1414
1415<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1416
1417<p class=MsoNormal>In this example, we will fit a temperature series. Note that
1418it is also possible to fit a temperature series as a combined refinement and,
1419as will be seen, one can still deal with thermal expansion (using the
1420Hydrostatic/Elastic strain terms), but a combined refinement would average the
1421atomic parameters across all temperatures. A sequential refinement allows each
1422data set to determine the atomic parameters; their variation with temperature
1423might be of interest.</p>
1424
1425<p class=MsoNormal>This example assumes that one is already familiar with use
1426of GSAS-II for simple refinements. <span style='mso-bidi-font-size:12.0pt;
1427mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Note that
1428menu entries are listed in bold face below as </span><b style='mso-bidi-font-weight:
1429normal'><span style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;
1430mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Help/About
1431GSAS-II</span></b><span style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:
1432"Times New Roman";mso-fareast-language:EN-US'>, which lists first the name of
1433the menu (here </span><b style='mso-bidi-font-weight:normal'><span
1434style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:
1435"Times New Roman";mso-fareast-language:EN-US'>Help</span></b><span
1436style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
1437mso-fareast-language:EN-US'>) and second the name of the entry in the menu
1438(here </span><b style='mso-bidi-font-weight:normal'><span style='mso-bidi-font-size:
143912.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:"Times New Roman";
1440mso-fareast-language:EN-US'>About GSAS-II</span></b><span style='mso-bidi-font-size:
144112.0pt;mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>).</span>If
1442you have not done so already, start GSAS-II. </p>
1443
1444<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1445
1446<h1>Step 1: Fit a single temperature. </h1>
1447
1448<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1449
1450<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1451style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1452style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1453the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1454mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu item</span></b>
1455to read the phase information </p>
1456
1457<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1458
1459<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1460style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1461style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>In
1462the file browser dialog window that is created, <span style='mso-bidi-font-weight:
1463bold'>change the file type from<b> “</b></span><b><span style='font-family:
1464"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1465major-latin'>CIF file</span>” </b><span style='mso-bidi-font-weight:bold'>to<b>
1466“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1467major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>”</b> and <span
1468style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1469style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1470mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1471bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight:
1472normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1473major-latin;mso-hansi-theme-font:major-latin'>SeqRefine/data</span></b>).
1474Another dialog window will be created showing all the files in the zip archive.
1475To simplify the view to only show the phase files, type “<b style='mso-bidi-font-weight:
1476normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1477major-latin;mso-hansi-theme-font:major-latin'>cif</span></b>” (or “<b
1478style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1479mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b>”
1480– case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select
1481the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1482major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span> </b><span
1483style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1484style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1485mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight:
1486bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1487mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1488</p>
1489
1490<p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the
1491CuO.cif already exist, you will be asked to OK overwriting them.)</p>
1492
1493<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1494
1495<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1496style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1497style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
1498will be asked sequentially for the name for each phase. The defaults (<b
1499style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1500mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>
1501and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1502mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
1503are fine, so <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1504major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span
1505style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span
1506style='mso-spacerun:yes'>  </span></p>
1507
1508<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1509
1510<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1511style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1512style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1513style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight:
1514normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1515major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span
1516style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1517mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
1518to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
1519“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1520major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>” </b><span
1521style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1522style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1523mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1524bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1525mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>
1526(use of the filter can again be helpful) and <span style='mso-bidi-font-weight:
1527bold'>press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1528mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1529</p>
1530
1531<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1532mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
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1544  <v:f eqn="prod @6 1 2"/>
1545  <v:f eqn="prod @7 21600 pixelWidth"/>
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1548  <v:f eqn="sum @10 21600 0"/>
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1554 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/>
1555</v:shape><![endif]--><![if !vml]><img width=437 height=347
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1557
1558<p class=MsoListParagraphCxSpMiddle>You will be shown the first few lines from
1559the file. Confirm that the selected file is correct by <span style='mso-bidi-font-weight:
1560bold'>pressing<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1561mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b>
1562</p>
1563
1564<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1565mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_55" o:spid="_x0000_i1058"
1566 type="#_x0000_t75" style='width:274.5pt;height:174.75pt;visibility:visible;
1567 mso-wrap-style:square'>
1568 <v:imagedata src="SequentialTutorial_files/image002.png" o:title=""/>
1569</v:shape><![endif]--><![if !vml]><img width=366 height=233
1570src="SequentialTutorial_files/image002.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
1571
1572<p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file
1573with the matching name (<b style='mso-bidi-font-weight:normal'><span
1574style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1575mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p>
1576
1577<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1578
1579<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1580style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1581style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Map
1582the phases to the data: After reading in the dataset, a window used to select
1583phases is shown.</p>
1584
1585<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1586style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1587 id="Picture_x0020_56" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:217.5pt;
1588 height:228.75pt;visibility:visible;mso-wrap-style:square'>
1589 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/>
1590</v:shape><![endif]--><![if !vml]><img width=290 height=305
1591src="SequentialTutorial_files/image003.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
1592
1593<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
1594both phases and press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1595mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span
1596style='mso-spacerun:yes'>  </span></p>
1597
1598<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1599
1600<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1601
1602<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1603style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1604style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
1605want to fit the lattice parameters, background, and a phase fraction
1606initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
1607are used, we will refine both phase fractions, but constrain their sum to be
1608one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
1609the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1610major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span
1611style='mso-bidi-font-weight:bold'>item</span> in the data tree and the <b><span
1612style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1613mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span> </b><span
1614style='mso-bidi-font-weight:bold'>menu item</span>, and then <span
1615style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1616style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1617mso-hansi-theme-font:major-latin'>Edit Constr./Add</span> </b><b><span
1618style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1619mso-hansi-theme-font:major-latin'>constraint equation</span></b><span
1620style='mso-bidi-font-weight:bold'> menu item<b>.</b></span></p>
1621
1622<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
1623
1624<p class=MsoListParagraphCxSpMiddle>In the next window use a <b
1625style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1626mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b>
1627of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1628mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b>
1629to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select
1630the phase fraction for the first phase<b> </b></span><b><span style='font-family:
1631"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1632major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight:
1633normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1634major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span
1635style='font-family:Courier'>,</span> would work too) </p>
1636
1637<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1638mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57" o:spid="_x0000_i1056"
1639 type="#_x0000_t75" style='width:6in;height:188.25pt;visibility:visible;
1640 mso-wrap-style:square'>
1641 <v:imagedata src="SequentialTutorial_files/image004.png" o:title=""/>
1642</v:shape><![endif]--><![if !vml]><img width=576 height=251
1643src="SequentialTutorial_files/image062.png" v:shapes="Picture_x0020_57"><![endif]></span><span
1644style='mso-spacerun:yes'> </span></p>
1645
1646<p class=MsoListParagraphCxSpMiddle>In the next window, either <span
1647style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span
1648style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1649mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span
1650style='font-family:Courier'>)</span></b><span style='font-family:"Cambria",serif;
1651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select
1652all phases (</span><b style='mso-bidi-font-weight:normal'><span
1653style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1654mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family:
1655"Cambria",serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p>
1656
1657<p class=MsoListParagraphCxSpMiddle><span style='font-family:"Cambria",serif;
1658mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
1659 o:spid="_x0000_i1055" type="#_x0000_t75" style='width:6in;height:174pt;
1660 visibility:visible;mso-wrap-style:square'>
1661 <v:imagedata src="SequentialTutorial_files/image006.png" o:title=""/>
1662</v:shape><![endif]--><![if !vml]><img width=576 height=232
1663src="SequentialTutorial_files/image006.png" v:shapes="Picture_x0020_58"><![endif]></span><span
1664style='font-family:"Cambria",serif'><o:p></o:p></span></p>
1665
1666<p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which
1667forces the sum to be 1. (If the desired sum was different or different
1668multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span
1669style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1670mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p>
1671
1672<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1673mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1054"
1674 type="#_x0000_t75" style='width:6in;height:171pt;visibility:visible;
1675 mso-wrap-style:square'>
1676 <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/>
1677</v:shape><![endif]--><![if !vml]><img width=576 height=228
1678src="SequentialTutorial_files/image063.png" v:shapes="Picture_x0020_59"><![endif]></span></p>
1679
1680<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1681
1682<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1683style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
1684style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1685we select the variables to refine. </p>
1686
1687<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1688
1689<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select
1690the first phase</span> (<b style='mso-bidi-font-weight:normal'><span
1691style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1692mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight:
1693bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
1694mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
1695cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b
1696style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1697mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b>
1698tab). (On a Mac you will likely need to click on the triangle to the left of
1699the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1700mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
1701entry to “open” the tree item). We also want to refine the phase fraction for
1702this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1704mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
1705bold'>tab </span>and <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1706style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1707mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span
1708style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span
1709style='mso-spacerun:yes'>  </span></p>
1710
1711<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1712mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_60" o:spid="_x0000_i1053"
1713 type="#_x0000_t75" style='width:6in;height:252.75pt;visibility:visible;
1714 mso-wrap-style:square'>
1715 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/>
1716</v:shape><![endif]--><![if !vml]><img width=576 height=337
1717src="SequentialTutorial_files/image064.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
1718
1719<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b
1720style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1721mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>),
1722by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data
1723tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1724style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1725mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight:
1726bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1727style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1728mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also
1729want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight:
1730bold'>select the </span><b><span style='font-family:"Calibri",sans-serif;
1731mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
1732style='mso-bidi-font-weight:bold'>tab </span>and <span style='mso-bidi-font-weight:
1733bold'>click on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1734mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
1735fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause
1736that to be refined.<span style='mso-spacerun:yes'>  </span>Also <span
1737style='mso-bidi-font-weight:bold'>click on the single<b> </b></span><b><span
1738style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1739mso-hansi-theme-font:major-latin'>microstrain</span></b> (isotropic) term for
1740this second phase.</p>
1741
1742<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1743
1744<p class=MsoListParagraphCxSpMiddle>Also <span style='mso-bidi-font-weight:
1745bold'>select<b> </b>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1746mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span>
1747</b><span style='mso-bidi-font-weight:bold'>entry</span> under <b
1748style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1749mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1750OH_00.fxye Bank 1</span></b> in the GSAS-II data tree (for a Mac, you will
1751likely need to click on the triangle to the left of the entry to “open” the
1752tree item.) Confirm that <b style='mso-bidi-font-weight:normal'><span
1753style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1754mso-hansi-theme-font:major-latin'>Background function</span></b> should already
1755be set as <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1756mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b>
1757and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1758mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b>
1759flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span
1760style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1761mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight:
1762bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1763mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b>
1764to introduce more background terms. </p>
1765
1766<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1767
1768<p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b
1769style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1770mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1771Parameters</span></b> entry should already be set as refined by default, but you
1772may want to confirm this.</p>
1773
1774<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1775
1776<p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in
1777these data is spurious. It is known to arise from the kapton window in the
1778cryostat used for sample cooling; this was confirmed by collecting data without
1779a sample. We could model this peak, but it is easier to simply drop the data
1780below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight:
1781normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1782style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1783mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight:
1784bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span
1785style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1786mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b
1787style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1788mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/New</span></b>
1789box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span
1790style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1791mso-hansi-theme-font:major-latin'>4.5</span>.<o:p></o:p></b></p>
1792
1793<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1794
1795<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1796style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
1797style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1798style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family:
1799"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1800major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'>
1801main GSAS-II menu item</span> to initiate the refinement. Since the project has
1802not been saved, you will be asked to select a name (and optionally a directory)
1803for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'>  </span>The
1804file name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Cambria",serif;
1805mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SeqTut.gpx</span></b>
1806is assumed here. The refinement progresses quickly to a Rw of ~17%. </p>
1807
1808<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1809
1810<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1811style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
1812style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>There
1813are several additional variables that should now be added. One should always
1814refine a sample displacement parameter or rarely a zero correction. In this
1815case, the best choice is to <span style='mso-bidi-font-weight:bold'>add the<b> </b></span><b><span
1816style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1817mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
1818style='mso-bidi-font-weight:bold'>parameter</span> on the <b style='mso-bidi-font-weight:
1819normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1820major-latin;mso-hansi-theme-font:major-latin'>Sample Parameters</span></b> section
1821of histogram <b style='mso-bidi-font-weight:normal'><span style='font-family:
1822"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1823major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a data range &gt;&gt;90
1824degrees is needed before the Sample Y displ. term can be included). Set the <b
1825style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1826mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
1827major-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
1828normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1829major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>1000</span></b>.
1830Note that since this instrument is very well characterized, there is no need to
1831refine any of the instrumental terms. </p>
1832
1833<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1834
1835<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1836mso-no-proof:yes'>Selecting</span><b> </b><span style='mso-bidi-font-weight:
1837bold'>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1838mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1839OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:bold'>entry</span>
1840shows the “Rietveld plot” and zooming in on different regions of the pattern
1841provides insight on how the fit could be improved. You can alter the view to
1842show the square root of the intensity (use the ‘<b style='mso-bidi-font-weight:
1843normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1844major-latin;mso-hansi-theme-font:major-latin'>S</span></b>’ key to toggle
1845this). The background is not well fit in the low angle range and examination
1846shows a “hump” of low-angle scattering from ~4.5 to 6 degrees. This is more
1847easily fit by adding a background peak than extra terms to the background
1848function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
1849style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1850mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight:
1851bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span
1852style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1853mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span
1854style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family:
1855"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1856major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight:
1857bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1858mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span
1859style='mso-spacerun:yes'>  </span><span style='mso-bidi-font-weight:bold'>Change
1860the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span
1861style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1862mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak
1863center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1864mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b>
1865degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span
1866style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1867mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight:
1868bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri",sans-serif;
1869mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span
1870style='mso-bidi-font-weight:bold'>) to be refined</span>.<span
1871style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:normal'><i
1872style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must
1873click on another box to ensure that input is recorded.</p>
1874
1875<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1876mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_62" o:spid="_x0000_i1052"
1877 type="#_x0000_t75" style='width:6in;height:223.5pt;visibility:visible;
1878 mso-wrap-style:square'>
1879 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
1880</v:shape><![endif]--><![if !vml]><img width=576 height=298
1881src="SequentialTutorial_files/image065.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
1882
1883<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then
1884add the position of this peak to the fit. </p>
1885
1886<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1887
1888<p class=MsoListParagraphCxSpMiddle>While in other projects I might postpone
1889this until later, we can also start on improving the peak fit. We will do this
1890by varying the sample broadening for the major phase (since the instrumental
1891terms are very good.) <span style='mso-bidi-font-weight:bold'>Select the first
1892phase (</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1893major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
1894style='mso-bidi-font-weight:bold'>)</span> and its <b><span style='font-family:
1895"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1896major-latin'>Data</span> </b><span style='mso-bidi-font-weight:bold'>tab</span>,
1897<span style='mso-bidi-font-weight:bold'>click on the </span><b><span
1898style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1899mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span style='mso-bidi-font-weight:
1900bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1901major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span
1902style='mso-bidi-font-weight:bold'> parameters</span> to add them to the
1903fit.<span style='mso-spacerun:yes'>  </span></p>
1904
1905<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1906
1907<p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a
1908repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to
1909improve to a wR of &lt;16%.</p>
1910
1911<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1912
1913<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1914style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
1915style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>We
1916can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span
1917style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1918mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight:
1919bold'>) for the background peak</span> in the refinement. Do this at the <b
1920style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1921mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
1922item, as before. Be sure to click on some other box after clicking on the
1923refine flag, so that the setting is recorded. </p>
1924
1925<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1926
1927<p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
1928the peak widths are still not as well fit as desired. Since strain broadening
1929seems more significant that sample broadening, we could use an anisotropic
1930strain model. Rather than choosing the relatively complex generalized model, we
1931can introduce only two terms with the uniaxial model.<span
1932style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
1933direction works best. Click on the first phase (<b style='mso-bidi-font-weight:
1934normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1935major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b
1936style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1937mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
1938tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span
1939style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1940mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b
1941style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1942mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain
1943model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span
1944style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1945mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight:
1946bold'>for the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1947mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b
1948style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1949mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b>
1950. <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span
1951style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1952mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight:
1953bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1954major-latin;mso-hansi-theme-font:major-latin'>Axial mustrain</span>.</b> </p>
1955
1956<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1957
1958<p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to
1959drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span
1960style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1961mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows
1962that the goodness of fit (GOF) is 1.08 (corresponding to a reduced <b
1963style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1964color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
1965While atomic parameters could now be refined, as shown in the plot, this is
1966clearly a good enough place to start refinement with all the datasets. </p>
1967
1968<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
1969mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_63" o:spid="_x0000_i1051"
1970 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
1971 mso-wrap-style:square'>
1972 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
1973</v:shape><![endif]--><![if !vml]><img width=576 height=494
1974src="SequentialTutorial_files/image066.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
1975
1976<h1>Step 2: Prepare for sequential fit. </h1>
1977
1978<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1979
1980<p class=MsoNormal>There is one significant difference between fitting a
1981sequence of datasets versus fitting a single data set. Rather than fitting
1982lattice constants (for which there will be only one set for each phase in the
1983entire refinement), we will use the Hydrostatic/Elastic strain terms
1984(parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
1985These items describe the change in lattice parameters and appear in the Phase
1986Data tab, where there is a set for each histogram assigned to the phase. We
1987will make a switch to use this for the current dataset, in preparation for the
1988sequential refinement with all datasets. </p>
1989
1990<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1991
1992<p class=MsoNormal>Also at this point we will temporarily remove variables that
1993could make the fit diverge as the lattice constants shift. As an example, when
1994initially fitting a model with peaks that overlap with the observed peaks, but
1995not very well, the fit might be improved by a change in the phase fractions
1996(that might eliminate our impurity CuO phase) or make peaks quite a bit broader
1997than appropriate, these changes are improbable and could result in a model that
1998is less correct than the starting point but still be a local LS minimum. In
1999such cases the best-fit model may never be found. Accordingly, we will turn off
2000refinement of all parameters except those that determine peak positions (the
2001Dxx terms) and the overall scale factor. We might include the background terms
2002since they are unlikely to affect convergence. </p>
2003
2004<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
2005
2006<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2007style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2008style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2009style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span
2010style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2011mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight:
2012bold'>and on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2013mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span>
2014</b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b
2015style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2016mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
2017cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off
2018refinement</span>. </p>
2019
2020<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2021style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2022 id="Picture_x0020_64" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:6in;
2023 height:164.25pt;visibility:visible;mso-wrap-style:square'>
2024 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
2025</v:shape><![endif]--><![if !vml]><img width=576 height=219
2026src="SequentialTutorial_files/image067.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
2027
2028<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2029
2030<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2031style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2032style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
2033the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2034mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2035tab, select <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
2036style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2037mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight:
2038bold'>, </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2039major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2040style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
2041mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span
2042style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain
2043terms. While here, to simplify convergence for the sequential refinement, where
2044lattice constants change significantly, <span style='mso-bidi-font-weight:bold'>turn
2045off the refinement of the three size and mustrain terms and the phase fraction</span>.
2046The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2047mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2048window should look something like</p>
2049
2050<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2051style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2052 id="Picture_x0020_65" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:6in;
2053 height:346.5pt;visibility:visible;mso-wrap-style:square'>
2054 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
2055</v:shape><![endif]--><![if !vml]><img width=576 height=462
2056src="SequentialTutorial_files/image068.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
2057
2058<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2059
2060<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2061style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2062style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2063style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b
2064style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2065mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
2066and on the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2067major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span
2068style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span
2069style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2070mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span
2071style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p>
2072
2073<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2074
2075<p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri",sans-serif;
2076mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2077style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight:
2078bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
2079mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span
2080style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri",sans-serif;
2081mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2082style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family:
2083"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2084major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span>
2085to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn
2086off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> 
2087</span>We could refine the <b style='mso-bidi-font-weight:normal'><span
2088style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2089mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
2090CuO &#946;* angle), but we do not expect this to change much and expect the
2091refinement to be relatively insensitive to this, due to the small number of CuO
2092peaks that are in the pattern.)</p>
2093
2094<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2095
2096<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2097mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_66" o:spid="_x0000_i1048"
2098 type="#_x0000_t75" style='width:6in;height:303pt;visibility:visible;
2099 mso-wrap-style:square'>
2100 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
2101</v:shape><![endif]--><![if !vml]><img width=576 height=404
2102src="SequentialTutorial_files/image069.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
2103
2104<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2105
2106<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2107style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2108style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
2109at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the
2110background refinement terms</span> by clicking on <b style='mso-bidi-font-weight:
2111normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2112major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the
2113histogram tree item and removing checks from all items (be sure to click
2114elsewhere in the window before going on to the next step.) </p>
2115
2116<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2117
2118<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2119mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_67" o:spid="_x0000_i1047"
2120 type="#_x0000_t75" style='width:6in;height:211.5pt;visibility:visible;
2121 mso-wrap-style:square'>
2122 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
2123</v:shape><![endif]--><![if !vml]><img width=576 height=282
2124src="SequentialTutorial_files/image070.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
2125
2126<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2127
2128<p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample
2129Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span
2130style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2131mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
2132style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b
2133style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2134mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2135Parameters</span></b> item in the histogram entries.</p>
2136
2137<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2138mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_68" o:spid="_x0000_i1046"
2139 type="#_x0000_t75" style='width:6in;height:285.75pt;visibility:visible;
2140 mso-wrap-style:square'>
2141 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
2142</v:shape><![endif]--><![if !vml]><img width=576 height=381
2143src="SequentialTutorial_files/image025.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
2144
2145<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2146style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2147style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2148can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3
2149Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the
2150fit quality does not change, since these parameters are completely equivalent
2151to the previous. There may result in very small non-zero values for the Dxx
2152parameters, but these are much smaller than their uncertainties and are thus
2153within noise of zero. </p>
2154
2155<h1>Step 3: Import the remaining datasets and duplicate information across
2156histograms.</h1>
2157
2158<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2159
2160<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2161histogram parameters as well as the phase/histogram parameters and set up to
2162perform a sequential fit. </p>
2163
2164<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2165
2166<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
2167style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2168style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
2169remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span
2170style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2171mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
2172to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
2173</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2174major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span
2175style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span
2176style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2177mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span
2178style='mso-bidi-font-weight:bold'>Select all the .</span><b><span
2179style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2180mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight:
2181bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span
2182style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2183mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can
2184again be helpful to show just the data file; press <b style='mso-bidi-font-weight:
2185normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2186major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then
2187unselect the one unneeded file). </p>
2188
2189<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2190mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_69" o:spid="_x0000_i1045"
2191 type="#_x0000_t75" style='width:327pt;height:318pt;visibility:visible;
2192 mso-wrap-style:square'>
2193 <v:imagedata src="SequentialTutorial_files/image026.png" o:title=""/>
2194</v:shape><![endif]--><![if !vml]><img width=436 height=424
2195src="SequentialTutorial_files/image026.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
2196
2197<p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight:
2198bold'>select the instrument parameter file</span>. </p>
2199
2200<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2201mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_70" o:spid="_x0000_i1044"
2202 type="#_x0000_t75" style='width:6in;height:221.25pt;visibility:visible;
2203 mso-wrap-style:square'>
2204 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
2205</v:shape><![endif]--><![if !vml]><img width=576 height=295
2206src="SequentialTutorial_files/image071.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
2207
2208<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2209
2210<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set
2211all data sets to use the two phases</span>, as before in step 1 #6. </p>
2212
2213<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2214
2215<p class=MsoListParagraphCxSpMiddle>Note that the files must be read in in the
2216sequence they will be processed. This is not an issue here, but for some
2217sequential refinements, one may need to use multiple Import operations to read
2218the files in the desired order or rename files so they are listed in the
2219correct order in the file browser. </p>
2220
2221<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2222
2223<p class=MsoListParagraphCxSpMiddle>Optional: Note that the default graphics
2224mode is to display the last dataset read in.<span style='mso-spacerun:yes'> 
2225</span>If you want to see the entire ensemble of data sets, click on the main
2226entry for any of the datasets (for example <b style='mso-bidi-font-weight:normal'><span
2227style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2228mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>), click on
2229the frame of the plot window and press the “<b style='mso-bidi-font-weight:
2230normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2231major-latin;mso-hansi-theme-font:major-latin'>m</span></b>” key.<span
2232style='mso-spacerun:yes'>  </span>(Alternately, press the “<b style='mso-bidi-font-weight:
2233normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2234major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon from the list
2235at the bottom of plot, between the “floppy disk” and “question mark” icons and
2236then select “<b style='mso-bidi-font-weight:normal'><span style='font-family:
2237"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2238major-latin'>m: toggle multidata plot</span></b>” from the pop-up window). The
2239‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2240mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’,
2241’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2242mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’,
2243’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2244mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b>’
2245&amp; ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2246mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b>’
2247keys control the appearance of a ‘waterfall plot’. </p>
2248
2249<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2250mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1043"
2251 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2252 mso-wrap-style:square'>
2253 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
2254</v:shape><![endif]--><![if !vml]><img width=576 height=494
2255src="SequentialTutorial_files/image072.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
2256
2257<p class=MsoListParagraphCxSpMiddle>You can then select the ‘<b
2258style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2259mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b>’
2260key for a contour plot of all the data; use ‘<b style='mso-bidi-font-weight:
2261normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2262major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’ and ‘<b
2263style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2264mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’
2265keys to change the contrast.</p>
2266
2267<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2268mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_72" o:spid="_x0000_i1042"
2269 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2270 mso-wrap-style:square'>
2271 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
2272</v:shape><![endif]--><![if !vml]><img width=576 height=494
2273src="SequentialTutorial_files/image073.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
2274
2275<p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
2276normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2277major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the
2278contrast &amp; zoomed in to a location that shows the effect of temperature on
2279the peak positions.</p>
2280
2281<h1>Step 4: Import the remaining datasets and duplicate information across
2282histograms.</h1>
2283
2284<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2285
2286<p class=MsoNormal>In this step we bring in the remaining data, duplicate the histogram
2287parameters as well as the phase/histogram parameters and set up to perform a
2288sequential fit. </p>
2289
2290<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2291
2292<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2293style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2294style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Copy
2295the histogram parameters from the first histogram to the new ones: <span
2296style='mso-bidi-font-weight:bold'>Select the original </span><b><span
2297style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2298mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span
2299style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span
2300style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2301mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p>
2302
2303<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2304
2305<p class=MsoListParagraphCxSpMiddle>This causes a dialog box where the sections
2306to be copied are selected. </p>
2307
2308<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2309mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_73" o:spid="_x0000_i1041"
2310 type="#_x0000_t75" style='width:179.25pt;height:241.5pt;visibility:visible;
2311 mso-wrap-style:square'>
2312 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/>
2313</v:shape><![endif]--><![if !vml]><img width=239 height=322
2314src="SequentialTutorial_files/image033.png" v:shapes="Picture_x0020_73"><![endif]></span></p>
2315
2316<p class=MsoListParagraphCxSpMiddle>We need to duplicate the <b
2317style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2318mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Limits</span></b>,
2319<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2320mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
2321and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2322mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2323Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight:
2324normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2325major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
2326have not been changed in this exercise and are all read from the same
2327instrument parameter file, but there is no harm in copying them, so the default
2328entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b>
2329</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2330major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all
2331parameters are copied except measurement information such as setting angles,
2332temperature, etc. </p>
2333
2334<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2335
2336<p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which
2337asks which histograms should receive the parameters. <span style='mso-bidi-font-weight:
2338bold'>Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2339mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span
2340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2341mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms
2342and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2343style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2344mso-hansi-theme-font:major-latin'>OK</span>.</b> </p>
2345
2346<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2347
2348<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2349mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_74" o:spid="_x0000_i1040"
2350 type="#_x0000_t75" style='width:203.25pt;height:318pt;visibility:visible;
2351 mso-wrap-style:square'>
2352 <v:imagedata src="SequentialTutorial_files/image034.png" o:title=""/>
2353</v:shape><![endif]--><![if !vml]><img width=271 height=424
2354src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
2355
2356<p class=MsoListParagraphCxSpLast>That the copy has been performed can be
2357demonstrated by examining any of the other histogram plots (e.g. to see the
2358changed lower limit), etc. Next we need to copy the Phase/Histogram parameters
2359within each phase. </p>
2360
2361<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2362
2363<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2364style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2365style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2366style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b
2367style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2368mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>)
2369and its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2370major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2371style='mso-bidi-font-weight:bold'> tab</span>. Then do <b style='mso-bidi-font-weight:
2372normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2373major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2374Phase/</span></b><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2375major-latin;mso-hansi-theme-font:major-latin'>Copy data</span></b></p>
2376
2377<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2378style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2379 id="Picture_x0020_75" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:250.5pt;
2380 height:318pt;visibility:visible;mso-wrap-style:square'>
2381 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
2382</v:shape><![endif]--><![if !vml]><img width=334 height=424
2383src="SequentialTutorial_files/image035.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
2384
2385<p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to
2386copy the parameters. Press the <b><span style='font-family:"Calibri",sans-serif;
2387mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b>
2388button and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2389style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2390mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2391
2392<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2393
2394<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2395style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2396style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2397style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within
2398the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
2399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2400mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and
2401possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2402"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2403major-latin'>Data</span></b> tab.) Then do <b style='mso-bidi-font-weight:normal'><span
2404style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2405mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2406Phase/Copy data</span></b> from the menu<b> </b>and <span style='mso-bidi-font-weight:
2407bold'>select the histograms</span> as done in the previous step</p>
2408
2409<h1>Step 5: Setup and start the sequential refinement. </h1>
2410
2411<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2412
2413<p class=MsoNormal>At this point we determine which histograms will be used in
2414the fit and set that the resulting parameters from the results of each refinement
2415will be used for the subsequent refinements.</p>
2416
2417<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2418
2419<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2420style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2421style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>First,
2422<span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
2423style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2424mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight:
2425bold'>item</span> in the data tree and press the <b><span style='font-family:
2426"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2427major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>.
2428</p>
2429
2430<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2431mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_76" o:spid="_x0000_i1038"
2432 type="#_x0000_t75" style='width:6in;height:167.25pt;visibility:visible;
2433 mso-wrap-style:square'>
2434 <v:imagedata src="SequentialTutorial_files/image036.png" o:title=""/>
2435</v:shape><![endif]--><![if !vml]><img width=576 height=223
2436src="SequentialTutorial_files/image074.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2437
2438<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms can
2439be selected (it would be equally valid to skip the first histogram, since that
2440has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
2441style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2442mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Set All</span>
2443</b><span style='mso-bidi-font-weight:bold'>and then<b> </b></span><b><span
2444style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2445mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
2446style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2447mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b>
2448window now lists the number of datasets in the sequential refinement and two
2449new controls. </p>
2450
2451<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2452mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_77" o:spid="_x0000_i1037"
2453 type="#_x0000_t75" style='width:6in;height:162pt;visibility:visible;
2454 mso-wrap-style:square'>
2455 <v:imagedata src="SequentialTutorial_files/image038.png" o:title=""/>
2456</v:shape><![endif]--><![if !vml]><img width=576 height=216
2457src="SequentialTutorial_files/image075.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2458
2459<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2460
2461<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2462style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2463style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2464style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span
2465style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2466mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span
2467style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this
2468is not selected, then every refinement will start with the current parameters
2469(which are all identical, since they were set with the Copy operations.) The
2470first few refinements will go well, but after the temperature has changed
2471enough, the starting lattice parameters (determined from the cell and Dxx
2472values) will be too far off and the refinements will fail. </p>
2473
2474<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2475
2476<p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes
2477the sequential refinement to start with the last histogram, not the first.
2478Sometimes this is useful, but not here. </p>
2479
2480<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2481
2482<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2483style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2484style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2485style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family:
2486"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2487major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b>
2488</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2489major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important,
2490so that refinements have enough cycles to fully adjust to the changes in
2491lattice parameters before being used as the starting point for the next
2492refinement. </p>
2493
2494<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2495
2496<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2497style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2498style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2499the sequential refinement with <b><span style='font-family:"Calibri",sans-serif;
2500mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2501refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some
2502time as the refinement works its way through all the histograms.</span></p>
2503
2504<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2505
2506<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
2507style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
2508the parameters in each refinement will not agree and the refinement will stop
2509with an error such as this: </p>
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2558" filled="f" strokecolor="#4f81bd">
2559  <v:path arrowok="t"/>
2560  <v:textbox>
2561   <![if !mso]>
2562   <table cellpadding=0 cellspacing=0 width="100%">
2563    <tr>
2564     <td><![endif]>
2565     <div>
2566     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2567     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2568     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2569     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
2570     histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
2571     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2572     in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
2573     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2574     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2575     refinement has 7 variables<o:p></o:p></span></p>
2576     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2577     in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p>
2578     <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
2579     </div>
2580     <![if !mso]></td>
2581    </tr>
2582   </table>
2583   <![endif]></v:textbox>
2584  <w:wrap type="topAndBottom"/>
2585 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2586 <table cellpadding=0 cellspacing=0>
2587  <tr>
2588   <td width=48 height=0></td>
2589  </tr>
2590  <tr>
2591   <td></td>
2592   <td><img width=572 height=108 src="SequentialTutorial_files/image076.png"
2593   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;"
2594   v:shapes="Text_x0020_Box_x0020_3"></td>
2595  </tr>
2596 </table>
2597 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2598style='mso-ignore:vglayout' clear=ALL>
2599(This error results if the parameters for the second phase were not copied in
2600part 3 so that the phase fraction and strain broadening are retained for all
2601but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i>
2602terms are only included the first.)</p>
2603
2604<h1>Step 6: Examine the sequential refinement results.</h1>
2605
2606<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2607
2608<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span
2609style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2610style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>When
2611the refinement completes, a window will be displayed where you are asked if you
2612want to load the results:</p>
2613
2614<p class=MsoNormal style='text-indent:.5in'><span style='mso-fareast-language:
2615EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
2616 o:spid="_x0000_i1036" type="#_x0000_t75" style='width:274.5pt;height:91.5pt;
2617 visibility:visible;mso-wrap-style:square'>
2618 <v:imagedata src="SequentialTutorial_files/image041.png" o:title=""/>
2619</v:shape><![endif]--><![if !vml]><img width=366 height=122
2620src="SequentialTutorial_files/image041.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
2621
2622<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>After
2623doing </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2624major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b
2625style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2626mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential
2627Results</span></b> item in the data tree is automatically selected, which
2628displays a summary of the refinement results as a large table. </p>
2629
2630<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2631
2632<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2633mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79" o:spid="_x0000_i1035"
2634 type="#_x0000_t75" style='width:6in;height:247.5pt;visibility:visible;
2635 mso-wrap-style:square'>
2636 <v:imagedata src="SequentialTutorial_files/image042.png" o:title=""/>
2637</v:shape><![endif]--><![if !vml]><img width=576 height=330
2638src="SequentialTutorial_files/image077.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2639
2640<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2641
2642<p class=MsoListParagraphCxSpMiddle>The second column shows the weighted profile
2643R-factor, from each fit. This shows a steady increase with temperature, as
2644might be expected if there were a systematic change in some sample parameters,
2645such as strain or background or even atomic coordinates (which have not yet
2646been fit). The &#916;&#967;<sup>2</sup> value in the third column shows the
2647percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
2648(If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
26492.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
2650can see that only one refinement failed to converge. However, these shifts are
2651still quite small, so that there is no reason to provide further cycles of
2652refinement without adding new variable parameters. </p>
2653
2654<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2655
2656<p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the
2657sample parameters that vary across the datasets, here only temperature and then
2658the direct cell lattice constants for each phase, generated from the A<i
2659style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style:
2660normal'>ij</i> terms. Scrolling further shows the values of each refined
2661parameter. </p>
2662
2663<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2664
2665<p class=MsoListParagraphCxSpMiddle>Before going further, it is useful to
2666review the trends in the lattice parameters as a sanity check. This can be done
2667by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the
2668table</span>, such as the <b style='mso-bidi-font-weight:normal'><span
2669style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2670mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays
2671this plot:</p>
2672
2673<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2674
2675<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2676mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_80" o:spid="_x0000_i1034"
2677 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2678 mso-wrap-style:square'>
2679 <v:imagedata src="SequentialTutorial_files/image044.png" o:title=""/>
2680</v:shape><![endif]--><![if !vml]><img width=576 height=494
2681src="SequentialTutorial_files/image078.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2682
2683<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2684
2685<p class=MsoListParagraphCxSpMiddle>Pressing the “<b style='mso-bidi-font-weight:
2686normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2687major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon or <span
2688style='mso-bidi-font-weight:bold'>pressing the “</span><b><span
2689style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2690mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
2691bold'>” key</span> brings up a menu where the x-axis can be selected as
2692Temperature. If the plot fails to update, click on another column and then
2693return to the original column. </p>
2694
2695<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2696
2697<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2698mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81" o:spid="_x0000_i1033"
2699 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2700 mso-wrap-style:square'>
2701 <v:imagedata src="SequentialTutorial_files/image046.png" o:title=""/>
2702</v:shape><![endif]--><![if !vml]><img width=576 height=494
2703src="SequentialTutorial_files/image079.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
2704
2705<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2706
2707<h1>Step 7: Continue the sequential refinement. </h1>
2708
2709<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2710
2711<p class=MsoNormal>At this point we choose to continue the refinements from
2712their current values (note that the <b style='mso-bidi-font-weight:normal'><span
2713style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2714mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b>
2715checkbox is automatically unchecked after a successful sequential refinement)
2716including some additional parameters in the refinement. We will do this is a
2717few steps. </p>
2718
2719<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2720style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2721style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2722style='mso-bidi-font-weight:bold'>Restore the refinement of background
2723parameters</span> as before for any one histogram and then <span
2724style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span
2725style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2726mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy
2727these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight:
2728normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2729major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the
2730parameter values as well; probably don’t want to do that here. </p>
2731
2732<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2733
2734<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2735style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2736style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Likewise,
2737<span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
2738style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2739mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again
2740use the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2741major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span
2742style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p>
2743
2744<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2745
2746<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2747style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2748style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
2749Phase parameters <span style='mso-bidi-font-weight:bold'>add the three
2750broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and do <b
2751style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2752mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2753major-latin'>Edit Phase/Copy flags</span></b>. (Important: not Copy!) For the <span
2754style='mso-bidi-font-weight:bold'>CuO phase, add the single sample broadening
2755term and the remaining lattice parameter</span> via the <b style='mso-bidi-font-weight:
2756normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2757major-latin;mso-hansi-theme-font:major-latin'>D13</span></b> term.<span
2758style='mso-spacerun:yes'>  </span>Again, do <b style='mso-bidi-font-weight:
2759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2760major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2761Phase/Copy flags</span></b>. Note that an additional step is needed in order to
2762vary Phase fractions, as will be discussed below. </p>
2763
2764<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2765
2766<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2767style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2768style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2769the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2770mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2771refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2772fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2773values between 13.8 and 17.</p>
2774
2775<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2776
2777<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2778style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2779style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
2780can now add the phase fractions into the refinement, by clicking on the <b
2781style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2782mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
2783fraction</span></b> checkbox and do <b style='mso-bidi-font-weight:normal'><span
2784style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2785mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit Phase/C</span></b><b
2786style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2787mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>opy Flags</span></b>
2788from the menu for both phases. However, if the refinement is attempted it will
2789proceed but will not constrain the two phase fractions to sum to one for all
2790but the 1<sup>st</sup> histogram. See <b style='mso-bidi-font-weight:normal'><span
2791style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2792mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>::constr0</span></b>,
2793<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2794mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2795major-latin'>1:*:Scale</span></b> and <b style='mso-bidi-font-weight:normal'><span
2796style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2797mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>0:*:Scale</span></b>
2798below.</p>
2799
2800<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2801mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_82" o:spid="_x0000_i1032"
2802 type="#_x0000_t75" style='width:6in;height:247.5pt;visibility:visible;
2803 mso-wrap-style:square'>
2804 <v:imagedata src="SequentialTutorial_files/image048.png" o:title=""/>
2805</v:shape><![endif]--><![if !vml]><img width=576 height=330
2806src="SequentialTutorial_files/image080.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
2807
2808<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2809
2810<p class=MsoNormal style='margin-left:.5in'>To fix this, one additional step is
2811needed to switch the constraints to work properly. Note that constraint we
2812defined before (on <b style='mso-bidi-font-weight:normal'><span
2813style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2814mso-hansi-theme-font:major-latin'>0:0:Scale</span></b> and <b style='mso-bidi-font-weight:
2815normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2816major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b>) pertains
2817only to the first histogram. Also a constraint is ignored if none of the
2818variables in it are included in the refinement, so this constraint only affects
2819the first histogram. We could set up a constraint for each histogram that has
2820been added, but this would be rather tedious to set up. The alternate is to set
2821up a constraint where a wildcard (<span style='font-family:Courier'>*</span>)
2822is used. Wildcards only apply to sequential fits and causes the current
2823histogram number to be inserted for the <span style='font-family:Courier'>*</span>
2824when each histogram is used. </p>
2825
2826<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2827
2828<p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span
2829style='mso-bidi-font-weight:bold'>click on the </span><b><span
2830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2831mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight:
2832bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri",sans-serif;
2833mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span></b><span
2834style='mso-bidi-font-weight:bold'> menu item</span>, and then <span
2835style='mso-bidi-font-weight:bold'>click on the </span><b><span
2836style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2837mso-hansi-theme-font:major-latin'>Edit Constr./Add constraint equation</span></b>
2838menu item. From the menu, we either <b><span style='font-family:"Calibri",sans-serif;
2839mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b><span
2840style='mso-bidi-font-weight:bold'> or </span><b><span style='font-family:"Calibri",sans-serif;
2841mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2842major-latin'>1:*:Scale</span></b><span style='mso-bidi-font-weight:bold'> wild
2843card phase fraction</span>; they are at the bottom of each set </p>
2844
2845<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2846style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2847 id="Picture_x0020_83" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:6in;
2848 height:276pt;visibility:visible;mso-wrap-style:square'>
2849 <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
2850</v:shape><![endif]--><![if !vml]><img width=576 height=368
2851src="SequentialTutorial_files/image081.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
2852
2853<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching variable
2854in the next window, so <span style='mso-bidi-font-weight:bold'>select that and
2855press </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2856major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2857
2858<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2859mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1030"
2860 type="#_x0000_t75" style='width:6in;height:161.25pt;visibility:visible;
2861 mso-wrap-style:square'>
2862 <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/>
2863</v:shape><![endif]--><![if !vml]><img width=576 height=215
2864src="SequentialTutorial_files/image052.png" v:shapes="Picture_x0020_84"><![endif]></span></p>
2865
2866<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2867
2868<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
2869constraints will then be shown. </p>
2870
2871<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2872mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_85" o:spid="_x0000_i1029"
2873 type="#_x0000_t75" style='width:6in;height:137.25pt;visibility:visible;
2874 mso-wrap-style:square'>
2875 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/>
2876</v:shape><![endif]--><![if !vml]><img width=576 height=183
2877src="SequentialTutorial_files/image082.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
2878
2879<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2880
2881<p class=MsoListParagraphCxSpMiddle>These two constraints will interfere when
2882refining the with first histogram, so <span style='mso-bidi-font-weight:bold'>press
2883the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2884major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
2885style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
2886it.</p>
2887
2888<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2889style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2890 id="Picture_x0020_86" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:6in;
2891 height:137.25pt;visibility:visible;mso-wrap-style:square'>
2892 <v:imagedata src="SequentialTutorial_files/image055.png" o:title=""/>
2893</v:shape><![endif]--><![if !vml]><img width=576 height=183
2894src="SequentialTutorial_files/image083.png" v:shapes="Picture_x0020_86"><![endif]></span></p>
2895
2896<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2897
2898<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2899style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2900style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2901the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2902mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2903refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span>
2904Three new columns appear at the end of the table for <b style='mso-bidi-font-weight:
2905normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2906major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
2907by the constraint) and the initial variables, <b style='mso-bidi-font-weight:
2908normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2909major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
2910style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2911mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>.
2912Changes to the R<sub>wp</sub> values are quite small, even though the value for
2913the minor phase changes significantly. This indicates that the refinement is
2914relatively insensitive to these values. There are now values for all three
2915columns and the two scales add to one.</p>
2916
2917<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2918mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_88" o:spid="_x0000_i1027"
2919 type="#_x0000_t75" style='width:6in;height:198pt;visibility:visible;
2920 mso-wrap-style:square'>
2921 <v:imagedata src="SequentialTutorial_files/image057.png" o:title=""/>
2922</v:shape><![endif]--><![if !vml]><img width=576 height=264
2923src="SequentialTutorial_files/image084.png" v:shapes="Picture_x0020_88"><![endif]></span></p>
2924
2925<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
2926refinement will be atomic parameters. Note that these are handled a bit
2927differently than the previous things we have refined. There is only one set of
2928coordinates for each phase and these will be refined for each histogram, but
2929are not saved individually, except in the summary table.<span
2930style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
2931from the last histogram will be used to fit the first. The Reverse order
2932checkbox on the Controls causes the sequential refinement to start with the
2933last histogram, which would avoid this problem. </p>
2934
2935<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2936
2937<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
2938the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2939major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
2940style='mso-bidi-font-weight:bold'> phase</span> to and then the <b
2941style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2942mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b>
2943tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span
2944style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2945mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight:
2946bold'> label</span> at the top of the atoms table, a refinement controls dialog
2947opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span
2948style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2949mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight:
2950bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and
2951</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2952major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic
2953displacement (Uiso) values.<span style='mso-spacerun:yes'>  </span><span
2954style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family:
2955"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2956major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p>
2957
2958<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2959mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_89" o:spid="_x0000_i1026"
2960 type="#_x0000_t75" style='width:171.75pt;height:150pt;visibility:visible;
2961 mso-wrap-style:square'>
2962 <v:imagedata src="SequentialTutorial_files/image059.png" o:title=""/>
2963</v:shape><![endif]--><![if !vml]><img width=229 height=200
2964src="SequentialTutorial_files/image059.png" v:shapes="Picture_x0020_89"><![endif]></span></p>
2965
2966<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
2967
2968<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2969mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_90" o:spid="_x0000_i1025"
2970 type="#_x0000_t75" style='width:6in;height:126pt;visibility:visible;
2971 mso-wrap-style:square'>
2972 <v:imagedata src="SequentialTutorial_files/image060.png" o:title=""/>
2973</v:shape><![endif]--><![if !vml]><img width=576 height=168
2974src="SequentialTutorial_files/image085.png" v:shapes="Picture_x0020_90"><![endif]></span></p>
2975
2976<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
2977directly in all histograms, no Copy or Copy flags menu item is needed or even
2978available. </p>
2979
2980<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2981
2982<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2983style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2984style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2985the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2986mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2987refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2988fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2989values between 13.8 and 16.4. Be sure to save the project file by <span
2990style='mso-bidi-font-weight:bold'>selecting the </span><b><span
2991style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2992mso-hansi-theme-font:major-latin'>File/Save project</span></b><span
2993style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a
2994later tutorial.</p>
2995
2996<p>This completes the sequential refinement tutorial, although many more things
2997could be attempted to further improve the refinement quality. In the <b
2998style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2999mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric Fitting
3000and Pseudo Variables for Sequential Fits</span></b> tutorial, functions of
3001fitted parameters are computed and plotted and results are fitted to equations
3002of state.</p>
3003
3004</div>
3005
3006</body>
3007
3008</html>
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